Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33544/Gau-891866.inp" -scrdir="/scratch/webmo-1704971/33544/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 891867. 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). 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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; ------------ Mn (quartet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 4 Mn Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Mn(4) Framework group OH[O(Mn)] 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 25 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 0.2436940000D+06 0.6135879887D-03 0.3599500000D+05 0.4760596464D-02 0.8223560000D+04 0.2437425390D-01 0.2353120000D+04 0.9646026346D-01 0.7809650000D+03 0.2970400611D+00 0.2885190000D+03 0.6658910752D+00 S 1 1.00 0.000000000000 0.1157010000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.4911750000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1608850000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.6704300000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1805170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.7030110000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1063850000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.3961600000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1188500000D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1500390000D+04 0.3595830065D-02 0.3588000000D+03 0.2854364330D-01 0.1166990000D+03 0.1295195690D+00 0.4461320000D+02 0.3634018337D+00 0.1859850000D+02 0.5977579676D+00 P 1 1.00 0.000000000000 0.8137780000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3337340000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1378950000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.5386390000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1276500000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4028000000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.3789770000D+02 0.5409927946D-01 0.1052010000D+02 0.2935823497D+00 0.3537640000D+01 0.7780954067D+00 D 1 1.00 0.000000000000 0.1212170000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3879120000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1054000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1920000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.4800000000D+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 14 alpha electrons 11 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= 9.57D-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= 1.19D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+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: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) Virtual (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) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) Virtual (T2G) (EG) (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) Initial guess = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 Keep R1 and R2 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. SCF Done: E(UB3LYP) = -1150.89417704 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0009 = 0.0000 = 0.0000 = 1.5000 = 4.7603 S= 1.7384 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 4.7603, after 3.7696 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (T1U) (T1U) (T1U) (?A) (?B) (?B) (?A) (?B) Virtual (?A) (?C) (?C) (?C) (?A) (?A) (?C) (?C) (?C) (?A) (?B) (?B) (?A) (?B) (?A) (T2G) (T2G) (?A) (T2G) (?D) (?D) (?D) (?D) (A2U) (?D) (?D) (?D) (?D) (?D) (?A) (?E) (?A) (?E) (?E) (T2G) (T2G) (?E) (?A) (A2U) (?E) (?E) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) Virtual (T1U) (T1U) (T1U) (?B) (A1G) (?A) (?A) (?B) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?A) (?A) (?B) (?A) (EG) (?A) (?A) (EG) (A2U) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A1G) (T2G) (EG) (T2G) (T2G) (A2U) (?D) (?D) (?D) (EG) (?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 -- -235.35753 -27.19261 -23.29483 -23.27043 -23.27043 Alpha occ. eigenvalues -- -3.13634 -2.04194 -1.99014 -1.99014 -0.23765 Alpha occ. eigenvalues -- -0.23145 -0.23145 -0.21064 -0.18239 Alpha virt. eigenvalues -- -0.12123 -0.01713 -0.01074 -0.01074 0.00976 Alpha virt. eigenvalues -- 0.16837 0.18147 0.19210 0.19210 0.22493 Alpha virt. eigenvalues -- 0.22664 0.22664 0.23250 0.23601 1.26406 Alpha virt. eigenvalues -- 1.26843 1.26843 1.28256 1.29770 1.39187 Alpha virt. eigenvalues -- 1.39418 1.39418 1.39871 1.40627 1.41722 Alpha virt. eigenvalues -- 1.41722 1.46909 1.49842 1.49842 2.47691 Alpha virt. eigenvalues -- 5.30284 5.30438 5.30555 5.30555 5.31050 Alpha virt. eigenvalues -- 5.31050 5.31096 5.33038 5.33142 5.35361 Alpha virt. eigenvalues -- 5.35361 5.35538 7.24206 7.28557 7.28557 Alpha virt. eigenvalues -- 23.29705 30.78404 30.81994 30.81994 134.08495 Alpha virt. eigenvalues -- 713.34476 Beta occ. eigenvalues -- -235.35932 -27.12960 -23.23441 -23.22288 -23.22288 Beta occ. eigenvalues -- -2.96981 -1.83532 -1.82709 -1.82709 -0.16372 Beta occ. eigenvalues -- -0.11231 Beta virt. eigenvalues -- -0.02183 -0.02050 -0.02050 0.00521 0.00809 Beta virt. eigenvalues -- 0.01271 0.01271 0.03693 0.17485 0.19210 Beta virt. eigenvalues -- 0.19405 0.19405 0.23468 0.25144 0.25518 Beta virt. eigenvalues -- 0.25518 0.26818 1.32296 1.34077 1.34700 Beta virt. eigenvalues -- 1.34700 1.36877 1.43507 1.43792 1.43792 Beta virt. eigenvalues -- 1.44293 1.45321 1.45321 1.46029 1.54358 Beta virt. eigenvalues -- 1.55419 1.55419 2.56688 5.41851 5.42648 Beta virt. eigenvalues -- 5.43496 5.43496 5.44791 5.44970 5.44970 Beta virt. eigenvalues -- 5.45166 5.46252 5.47203 5.47203 5.47634 Beta virt. eigenvalues -- 7.36788 7.38533 7.38533 23.39028 30.87267 Beta virt. eigenvalues -- 30.89136 30.89136 134.11728 713.34959 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -235.35753 -27.19261 -23.29483 -23.27043 -23.27043 1 1 Mn 1S 0.47280 -0.15838 0.00000 0.00000 0.00000 2 2S 0.40734 -0.23774 0.00000 0.00000 0.00000 3 3S 0.21453 -0.10186 0.00000 0.00000 0.00000 4 4S 0.01528 0.49083 0.00000 0.00000 0.00000 5 5S -0.00261 0.61863 0.00000 0.00000 0.00000 6 6S 0.00072 0.05725 0.00000 0.00000 0.00000 7 7S -0.00032 -0.01233 0.00000 0.00000 0.00000 8 8S 0.00010 0.00324 0.00000 0.00000 0.00000 9 9S -0.00007 -0.00211 0.00000 0.00000 0.00000 10 10S 0.00002 0.00061 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.71582 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 0.71627 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 0.71627 14 12PX 0.00000 0.00000 0.32283 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 0.32252 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 0.32252 17 13PX 0.00000 0.00000 0.07208 0.00000 0.00000 18 13PY 0.00000 0.00000 0.00000 0.07178 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.07178 20 14PX 0.00000 0.00000 -0.00628 0.00000 0.00000 21 14PY 0.00000 0.00000 0.00000 -0.00626 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 -0.00626 23 15PX 0.00000 0.00000 0.00271 0.00000 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00269 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 0.00269 26 16PX 0.00000 0.00000 -0.00072 0.00000 0.00000 27 16PY 0.00000 0.00000 0.00000 -0.00072 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 -0.00072 29 17PX 0.00000 0.00000 0.00027 0.00000 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00027 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 0.00027 32 18D 0 -0.00000 -0.00041 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 0.00071 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00014 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 -0.00024 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 -0.00000 -0.00006 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 0.00010 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00002 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 -0.00003 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 -0.00002 53 22F+1 0.00000 0.00000 -0.00009 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 -0.00010 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00015 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00011 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00011 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00001 60 23F+1 0.00000 0.00000 0.00002 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00003 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 -0.00004 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 -0.00003 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 -0.00003 0.00000 6 7 8 9 10 O (T1U)--O (T1U)--O (T1U)--O O Eigenvalues -- -3.13634 -2.04194 -1.99014 -1.99014 -0.23765 1 1 Mn 1S 0.06023 0.00000 0.00000 0.00000 -0.00169 2 2S 0.09514 0.00000 0.00000 0.00000 -0.00271 3 3S 0.04685 0.00000 0.00000 0.00000 -0.00129 4 4S -0.29791 0.00000 0.00000 0.00000 0.00867 5 5S -0.49012 0.00000 0.00000 0.00000 0.01558 6 6S 0.66855 0.00000 0.00000 0.00000 -0.02793 7 7S 0.58542 0.00000 0.00000 0.00000 -0.02482 8 8S 0.02275 0.00000 0.00000 0.00000 0.05625 9 9S -0.01025 0.00000 0.00000 0.00000 0.01381 10 10S 0.00263 0.00000 0.00000 0.00000 0.00172 11 11PX 0.00000 -0.28883 0.00000 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 -0.28855 0.00000 13 11PZ 0.00000 0.00000 -0.28855 0.00000 0.00000 14 12PX 0.00000 -0.11731 0.00000 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 -0.11667 0.00000 16 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0.24994 0.24968 0.00026 16 12PZ 0.49963 0.24994 0.24968 0.00026 17 13PX 0.53871 0.27125 0.26747 0.00378 18 13PY 0.53837 0.27093 0.26744 0.00349 19 13PZ 0.53837 0.27093 0.26744 0.00349 20 14PX 1.03097 0.52007 0.51091 0.00916 21 14PY 1.02576 0.51729 0.50847 0.00881 22 14PZ 1.02576 0.51729 0.50847 0.00881 23 15PX 0.45668 0.22305 0.23363 -0.01058 24 15PY 0.46134 0.22568 0.23566 -0.00999 25 15PZ 0.46134 0.22568 0.23566 -0.00999 26 16PX 0.00850 0.00339 0.00511 -0.00172 27 16PY 0.00932 0.00374 0.00559 -0.00185 28 16PZ 0.00932 0.00374 0.00559 -0.00185 29 17PX -0.00041 -0.00014 -0.00027 0.00014 30 17PY -0.00046 -0.00016 -0.00030 0.00013 31 17PZ -0.00046 -0.00016 -0.00030 0.00013 32 18D 0 0.29607 0.29607 0.00000 0.29606 33 18D+1 0.29917 0.29917 0.00000 0.29917 34 18D-1 0.53310 0.28720 0.24590 0.04130 35 18D+2 0.29772 0.29771 0.00001 0.29771 36 18D-2 0.29917 0.29917 0.00000 0.29917 37 19D 0 0.37632 0.37632 0.00000 0.37632 38 19D+1 0.37960 0.37960 0.00000 0.37960 39 19D-1 0.68678 0.36616 0.32062 0.04553 40 19D+2 0.37799 0.37798 0.00001 0.37797 41 19D-2 0.37960 0.37960 0.00000 0.37960 42 20D 0 0.26867 0.26867 0.00000 0.26867 43 20D+1 0.26709 0.26709 0.00000 0.26709 44 20D-1 0.56598 0.27489 0.29109 -0.01620 45 20D+2 0.26687 0.26687 0.00000 0.26687 46 20D-2 0.26709 0.26709 0.00000 0.26709 47 21D 0 0.05799 0.05798 0.00000 0.05798 48 21D+1 0.05413 0.05413 0.00000 0.05413 49 21D-1 0.21414 0.07175 0.14239 -0.07064 50 21D+2 0.05456 0.05455 0.00001 0.05454 51 21D-2 0.05413 0.05413 0.00000 0.05413 52 22F 0 0.00002 0.00000 0.00002 -0.00002 53 22F+1 0.00001 0.00001 0.00000 0.00001 54 22F-1 0.00003 0.00001 0.00002 -0.00000 55 22F+2 0.00003 0.00002 0.00000 0.00002 56 22F-2 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00002 0.00001 0.00000 0.00001 58 22F-3 0.00002 0.00001 0.00000 0.00001 59 23F 0 0.00001 0.00000 0.00001 -0.00001 60 23F+1 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00001 0.00000 0.00001 -0.00001 62 23F+2 0.00001 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Mn 25.000000 Atomic-Atomic Spin Densities. 1 1 Mn 3.000000 Mulliken charges and spin densities: 1 2 1 Mn -0.000000 3.000000 Sum of Mulliken charges = -0.00000 3.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Mn -0.000000 3.000000 Electronic spatial extent (au): = 37.6739 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= -16.1569 YY= -17.2579 ZZ= -17.2579 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7340 YY= -0.3670 ZZ= -0.3670 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= -35.6511 YYYY= -37.7484 ZZZZ= -37.7484 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -12.2308 XXZZ= -12.2308 YYZZ= -13.5949 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.738407873199D+03 KE= 1.149815920011D+03 Symmetry AG KE= 7.454257362069D+02 Symmetry B1G KE= 5.866358769923D+00 Symmetry B2G KE= 5.866358759051D+00 Symmetry B3G KE= 1.055814293914D+01 Symmetry AU KE= 3.566538750123D-36 Symmetry B1U KE= 1.273679069968D+02 Symmetry B2U KE= 1.273679069988D+02 Symmetry B3U KE= 1.273635093400D+02 Symmetry AG SP= 1.000000000000D+00 Symmetry B1G SP= 1.000000000000D+00 Symmetry B2G SP= 1.000000000000D+00 Symmetry B3G SP= 2.885117910401D-15 Symmetry AU SP= 2.902052318870D-37 Symmetry B1U SP=-5.588564805549D-15 Symmetry B2U SP= 2.487518194498D-15 Symmetry B3U SP=-1.045439468383D-14 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -235.357533 300.546342 2 (A1G)--O -27.192611 54.407105 3 (T1U)--O -23.294831 53.513104 4 (T1U)--O -23.270430 53.553622 5 (T1U)--O -23.270430 53.553622 6 O -3.136341 11.520548 7 (T1U)--O -2.041944 10.160681 8 (T1U)--O -1.990137 10.134193 9 (T1U)--O -1.990137 10.134193 10 O -0.237646 5.863104 11 O -0.231455 5.866359 12 O -0.231455 5.866359 13 O -0.210639 5.796050 14 O -0.182395 5.650178 15 V -0.121230 0.819592 16 V -0.017130 0.370541 17 V -0.010736 0.338808 18 V -0.010736 0.338808 19 V 0.009762 0.156812 20 V 0.168365 1.022083 21 V 0.181470 1.058539 22 V 0.192097 1.070104 23 V 0.192097 1.070104 24 V 0.224930 1.139655 25 V 0.226642 1.149622 26 V 0.226642 1.149622 27 V 0.232496 1.186170 28 V 0.236006 1.270368 29 V 1.264055 4.862121 30 (T2G)--V 1.268426 4.868702 31 (T2G)--V 1.268426 4.868702 32 V 1.282559 4.894611 33 (T2G)--V 1.297703 4.947154 34 V 1.391866 2.258579 35 V 1.394178 2.219494 36 V 1.394178 2.219494 37 V 1.398707 2.189764 38 (A2U)--V 1.406271 2.188271 39 V 1.417216 2.205230 40 V 1.417216 2.205230 41 V 1.469094 6.230292 42 V 1.498423 6.282299 43 V 1.498423 6.282299 44 V 2.476912 12.602406 45 V 5.302842 9.213871 46 V 5.304381 17.005092 47 V 5.305553 9.213634 48 V 5.305553 9.213634 49 (T2G)--V 5.310496 17.007648 50 (T2G)--V 5.310496 17.007648 51 V 5.310964 9.212972 52 V 5.330382 17.015501 53 (A2U)--V 5.331421 9.214466 54 V 5.353609 9.216220 55 V 5.353609 9.216220 56 (T2G)--V 5.355381 17.024631 57 (T1U)--V 7.242058 22.481768 58 (T1U)--V 7.285575 22.490703 59 (T1U)--V 7.285575 22.490703 60 (A1G)--V 23.297051 79.906650 61 (T1U)--V 30.784036 92.762267 62 (T1U)--V 30.819942 92.728071 63 (T1U)--V 30.819942 92.728071 64 (A1G)--V 134.084949 313.924801 65 (A1G)--V 713.344757 1448.782291 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -235.359321 300.549867 2 (A1G)--O -27.129602 54.588040 3 (T1U)--O -23.234415 53.709448 4 (T1U)--O -23.222879 53.712050 5 (T1U)--O -23.222879 53.712050 6 (A1G)--O -2.969811 11.412177 7 (T1U)--O -1.835315 9.980276 8 (T1U)--O -1.827091 9.968041 9 (T1U)--O -1.827091 9.968041 10 (A1G)--O -0.163724 0.742503 11 O -0.112308 4.907965 12 (T1U)--V -0.021834 0.337125 13 (T1U)--V -0.020501 0.338585 14 (T1U)--V -0.020501 0.338585 15 V 0.005207 4.176251 16 (A1G)--V 0.008088 0.130765 17 V 0.012713 4.091006 18 V 0.012713 4.091006 19 V 0.036931 3.815571 20 (A1G)--V 0.174851 1.026648 21 (T1U)--V 0.192104 1.023684 22 (T1U)--V 0.194046 1.028633 23 (T1U)--V 0.194046 1.028633 24 V 0.234681 1.743225 25 V 0.251437 2.297130 26 V 0.255179 2.363163 27 V 0.255179 2.363163 28 V 0.268183 2.581044 29 V 1.322964 5.151855 30 (EG)--V 1.340774 5.277310 31 V 1.347001 5.291295 32 V 1.347001 5.291295 33 (EG)--V 1.368773 5.334766 34 (A2U)--V 1.435072 2.176617 35 V 1.437920 2.186020 36 V 1.437920 2.186020 37 V 1.442926 2.185777 38 V 1.453211 2.201920 39 V 1.453211 2.201920 40 V 1.460288 2.175446 41 V 1.543584 6.381661 42 V 1.554194 6.372107 43 V 1.554194 6.372107 44 (A1G)--V 2.566877 12.703889 45 (T2G)--V 5.418505 17.089286 46 (EG)--V 5.426480 17.141584 47 (T2G)--V 5.434956 17.146868 48 (T2G)--V 5.434956 17.146868 49 (A2U)--V 5.447912 9.226120 50 V 5.449695 9.226024 51 V 5.449695 9.226024 52 V 5.451660 9.226939 53 (EG)--V 5.462519 17.160950 54 V 5.472028 9.227324 55 V 5.472028 9.227324 56 V 5.476343 9.227290 57 (T1U)--V 7.367885 22.540829 58 (T1U)--V 7.385332 22.542359 59 (T1U)--V 7.385332 22.542359 60 (A1G)--V 23.390285 79.856165 61 (T1U)--V 30.872669 92.663905 62 (T1U)--V 30.891358 92.649318 63 (T1U)--V 30.891358 92.649318 64 (A1G)--V 134.117277 313.882407 65 (A1G)--V 713.349591 1448.773866 Total kinetic energy from orbitals= 1.149815920011D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Mn(55) -3.77242 -1389.95017 -495.96878 -463.63747 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.716712 -0.858356 -0.858356 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.8584 -113.253 -40.411 -37.777 0.0000 0.0000 1.0000 1 Mn(55) Bbb -0.8584 -113.253 -40.411 -37.777 -0.0000 1.0000 0.0000 Bcc 1.7167 226.506 80.823 75.554 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- ******************************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: Mn (quartet) 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 -------------------------------------------- 1 Mn 1 S Cor( 1S) 2.00000 2 Mn 1 S Cor( 2S) 2.00000 3 Mn 1 S Cor( 3S) 1.99996 4 Mn 1 S Val( 4S) 1.00369 5 Mn 1 S Ryd( 5S) 0.00017 6 Mn 1 S Ryd( 6S) 0.00000 7 Mn 1 S Ryd( 7S) 0.00000 8 Mn 1 S Ryd(10S) 0.00000 9 Mn 1 S Ryd( 9S) 0.00000 10 Mn 1 S Ryd( 8S) 0.00000 11 Mn 1 px Cor( 2p) 2.00000 12 Mn 1 px Cor( 3p) 1.99991 13 Mn 1 px Val( 4p) 0.00006 14 Mn 1 px Ryd( 5p) 0.00000 15 Mn 1 px Ryd( 7p) 0.00000 16 Mn 1 px Ryd( 6p) 0.00000 17 Mn 1 px Ryd( 8p) 0.00000 18 Mn 1 py Cor( 2p) 2.00000 19 Mn 1 py Cor( 3p) 1.99988 20 Mn 1 py Val( 4p) 0.00006 21 Mn 1 py Ryd( 5p) 0.00000 22 Mn 1 py Ryd( 7p) 0.00000 23 Mn 1 py Ryd( 6p) 0.00000 24 Mn 1 py Ryd( 8p) 0.00000 25 Mn 1 pz Cor( 2p) 2.00000 26 Mn 1 pz Cor( 3p) 1.99988 27 Mn 1 pz Val( 4p) 0.00006 28 Mn 1 pz Ryd( 5p) 0.00000 29 Mn 1 pz Ryd( 7p) 0.00000 30 Mn 1 pz Ryd( 6p) 0.00000 31 Mn 1 pz Ryd( 8p) 0.00000 32 Mn 1 dxy Val( 3d) 0.99892 33 Mn 1 dxy Ryd( 4d) 0.00108 34 Mn 1 dxy Ryd( 5d) 0.00000 35 Mn 1 dxy Ryd( 6d) 0.00000 36 Mn 1 dxz Val( 3d) 0.99892 37 Mn 1 dxz Ryd( 4d) 0.00108 38 Mn 1 dxz Ryd( 5d) 0.00000 39 Mn 1 dxz Ryd( 6d) 0.00000 40 Mn 1 dyz Val( 3d) 1.98574 41 Mn 1 dyz Ryd( 4d) 0.01426 42 Mn 1 dyz Ryd( 5d) 0.00000 43 Mn 1 dyz Ryd( 6d) 0.00000 44 Mn 1 dx2y2 Val( 3d) 0.99607 45 Mn 1 dx2y2 Ryd( 4d) 0.00105 46 Mn 1 dx2y2 Ryd( 5d) 0.00001 47 Mn 1 dx2y2 Ryd( 6d) 0.00000 48 Mn 1 dz2 Val( 3d) 0.99839 49 Mn 1 dz2 Ryd( 4d) 0.00065 50 Mn 1 dz2 Ryd( 5d) 0.00000 51 Mn 1 dz2 Ryd( 6d) 0.00000 52 Mn 1 f(0) Ryd( 4f) 0.00002 53 Mn 1 f(0) Ryd( 5f) 0.00000 54 Mn 1 f(C1) Ryd( 4f) 0.00001 55 Mn 1 f(C1) Ryd( 5f) 0.00000 56 Mn 1 f(S1) Ryd( 4f) 0.00004 57 Mn 1 f(S1) Ryd( 5f) 0.00000 58 Mn 1 f(C2) Ryd( 4f) 0.00004 59 Mn 1 f(C2) Ryd( 5f) 0.00000 60 Mn 1 f(S2) Ryd( 4f) 0.00000 61 Mn 1 f(S2) Ryd( 5f) 0.00000 62 Mn 1 f(C3) Ryd( 4f) 0.00002 63 Mn 1 f(C3) Ryd( 5f) 0.00000 64 Mn 1 f(S3) Ryd( 4f) 0.00002 65 Mn 1 f(S3) Ryd( 5f) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mn 1 0.00000 17.99963 6.98191 0.01846 25.00000 ======================================================================= * Total * 0.00000 17.99963 6.98191 0.01846 25.00000 Natural Population -------------------------------------------------------- Core 17.99963 ( 99.9979% of 18) Valence 6.98191 ( 99.7416% of 7) Natural Minimal Basis 24.98154 ( 99.9262% of 25) Natural Rydberg Basis 0.01846 ( 0.0738% of 25) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 1.00)3d( 5.98)4d( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mn 1 S Cor( 1S) 1.00000 -235.35753 2 Mn 1 S Cor( 2S) 1.00000 -27.06867 3 Mn 1 S Cor( 3S) 0.99998 -3.25979 4 Mn 1 S Val( 4S) 0.00371 -0.12115 5 Mn 1 S Ryd( 5S) 0.00017 0.18787 6 Mn 1 S Ryd( 6S) 0.00000 3.30218 7 Mn 1 S Ryd( 7S) 0.00000 21.35032 8 Mn 1 S Ryd( 9S) 0.00000 146.37940 9 Mn 1 S Ryd( 8S) 0.00000 26.21804 10 Mn 1 S Ryd(10S) 0.00000 675.94375 11 Mn 1 px Cor( 2p) 1.00000 -23.24337 12 Mn 1 px Cor( 3p) 0.99993 -2.09311 13 Mn 1 px Val( 4p) 0.00005 0.61111 14 Mn 1 px Ryd( 7p) 0.00000 10.27065 15 Mn 1 px Ryd( 8p) 0.00000 19.69816 16 Mn 1 px Ryd( 6p) 0.00000 6.85801 17 Mn 1 px Ryd( 5p) 0.00000 2.22016 18 Mn 1 py Cor( 2p) 1.00000 -23.21965 19 Mn 1 py Cor( 3p) 0.99995 -2.04069 20 Mn 1 py Val( 4p) 0.00002 0.64022 21 Mn 1 py Ryd( 7p) 0.00000 10.30945 22 Mn 1 py Ryd( 8p) 0.00000 19.73056 23 Mn 1 py Ryd( 6p) 0.00000 6.87756 24 Mn 1 py Ryd( 5p) 0.00000 2.22637 25 Mn 1 pz Cor( 2p) 1.00000 -23.21965 26 Mn 1 pz Cor( 3p) 0.99995 -2.04069 27 Mn 1 pz Val( 4p) 0.00002 0.64022 28 Mn 1 pz Ryd( 7p) 0.00000 10.30945 29 Mn 1 pz Ryd( 8p) 0.00000 19.73056 30 Mn 1 pz Ryd( 6p) 0.00000 6.87756 31 Mn 1 pz Ryd( 5p) 0.00000 2.22637 32 Mn 1 dxy Val( 3d) 0.99892 -0.23090 33 Mn 1 dxy Ryd( 4d) 0.00108 0.28217 34 Mn 1 dxy Ryd( 5d) 0.00000 1.36563 35 Mn 1 dxy Ryd( 6d) 0.00000 5.15720 36 Mn 1 dxz Val( 3d) 0.99892 -0.23090 37 Mn 1 dxz Ryd( 4d) 0.00108 0.28217 38 Mn 1 dxz Ryd( 5d) 0.00000 1.36563 39 Mn 1 dxz Ryd( 6d) 0.00000 5.15720 40 Mn 1 dyz Val( 3d) 0.99999 -0.18239 41 Mn 1 dyz Ryd( 4d) 0.00001 0.29744 42 Mn 1 dyz Ryd( 5d) 0.00000 1.38700 43 Mn 1 dyz Ryd( 6d) 0.00000 5.20465 44 Mn 1 dx2y2 Val( 3d) 0.99607 -0.23025 45 Mn 1 dx2y2 Ryd( 4d) 0.00104 0.28232 46 Mn 1 dx2y2 Ryd( 5d) 0.00000 1.36570 47 Mn 1 dx2y2 Ryd( 6d) 0.00000 5.15745 48 Mn 1 dz2 Val( 3d) 0.99839 -0.21703 49 Mn 1 dz2 Ryd( 4d) 0.00064 0.28778 50 Mn 1 dz2 Ryd( 5d) 0.00000 1.37300 51 Mn 1 dz2 Ryd( 6d) 0.00000 5.17119 52 Mn 1 f(0) Ryd( 5f) 0.00000 3.43427 53 Mn 1 f(0) Ryd( 4f) 0.00000 3.29948 54 Mn 1 f(C1) Ryd( 5f) 0.00001 3.41617 55 Mn 1 f(C1) Ryd( 4f) 0.00000 3.28832 56 Mn 1 f(S1) Ryd( 5f) 0.00001 3.45768 57 Mn 1 f(S1) Ryd( 4f) 0.00000 3.31274 58 Mn 1 f(C2) Ryd( 5f) 0.00003 3.43765 59 Mn 1 f(C2) Ryd( 4f) 0.00000 3.30007 60 Mn 1 f(S2) Ryd( 5f) 0.00000 3.43758 61 Mn 1 f(S2) Ryd( 4f) 0.00000 3.30011 62 Mn 1 f(C3) Ryd( 5f) 0.00001 3.41424 63 Mn 1 f(C3) Ryd( 4f) 0.00000 3.28679 64 Mn 1 f(S3) Ryd( 5f) 0.00002 3.41424 65 Mn 1 f(S3) Ryd( 4f) 0.00000 3.28681 WARNING: Population inversion found on atom Mn 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mn 1 -1.50000 8.99981 4.99609 0.00411 14.00000 ======================================================================= * Total * -1.50000 8.99981 4.99609 0.00411 14.00000 Natural Population -------------------------------------------------------- Core 8.99981 ( 99.9978% of 9) Valence 4.99609 ( 99.9217% of 5) Natural Minimal Basis 13.99589 ( 99.9707% of 14) Natural Rydberg Basis 0.00411 ( 0.0293% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]3d( 4.99) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 13.99981 0.00019 9 0 0 5 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99981 ( 99.998% of 9) Valence Lewis 5.00000 (100.000% of 5) ================== ============================ Total Lewis 13.99981 ( 99.999% of 14) ----------------------------------------------------- Valence non-Lewis 0.00018 ( 0.001% of 14) Rydberg non-Lewis 0.00001 ( 0.000% of 14) ================== ============================ Total non-Lewis 0.00019 ( 0.001% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Mn 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 2)Mn 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (0.99998) CR ( 3)Mn 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.00000) CR ( 4)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (0.99993) CR ( 5)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.00000) CR ( 6)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (0.99995) CR ( 7)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.00000) CR ( 8)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (0.99995) CR ( 9)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.00000) LP ( 1)Mn 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 0.9995 -0.0329 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2)Mn 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 0.9995 -0.0329 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.00000) LP ( 3)Mn 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 0.0031 0.0006 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 13. (1.00000) LP ( 4)Mn 1 s( 0.29%)p 0.00( 0.00%)d99.99( 99.71%) 0.0000 0.0000 0.0000 0.0528 0.0111 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0315 0.0000 -0.0001 0.0001 0.0060 -0.0000 0.0000 0.0000 0.0000 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. (1.00000) LP ( 5)Mn 1 s( 0.10%)p 0.00( 0.00%)d99.99( 99.90%) 0.0000 0.0000 -0.0000 0.0304 0.0064 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0019 -0.0060 0.0000 -0.0000 -0.9992 0.0246 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 15. (0.00007) LP*( 6)Mn 1 s( 0.00%)p 1.00( 66.60%)d 0.00( 0.00%) f 0.50( 33.40%) 16. (0.00005) LP*( 7)Mn 1 s( 0.00%)p 1.00( 41.45%)d 0.00( 0.00%) f 1.41( 58.55%) 17. (0.00005) LP*( 8)Mn 1 s( 0.00%)p 1.00( 41.45%)d 0.00( 0.00%) f 1.41( 58.55%) 18. (0.00001) LP*( 9)Mn 1 s( 0.26%)p 0.00( 0.00%)d99.99( 99.74%) 19. (0.00000) RY*( 1)Mn 1 s(100.00%) 20. (0.00000) RY*( 2)Mn 1 s(100.00%) 21. (0.00000) RY*( 3)Mn 1 s(100.00%) 22. (0.00000) RY*( 4)Mn 1 s( 99.63%)p 0.00( 0.00%)d 0.00( 0.37%) 23. (0.00000) RY*( 5)Mn 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) f 0.00( 0.01%) 24. (0.00000) RY*( 6)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 25. (0.00000) RY*( 7)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 26. (0.00000) RY*( 8)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 27. (0.00000) RY*( 9)Mn 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 28. (0.00000) RY*(10)Mn 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) f 0.00( 0.01%) 29. (0.00000) RY*(11)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 30. (0.00000) RY*(12)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 31. (0.00000) RY*(13)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 32. (0.00000) RY*(14)Mn 1 s( 0.00%)p 1.00( 54.43%)d 0.00( 0.00%) f 0.84( 45.57%) 33. (0.00000) RY*(15)Mn 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) f 0.00( 0.01%) 34. (0.00000) RY*(16)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 35. (0.00000) RY*(17)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 36. (0.00000) RY*(18)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 37. (0.00000) RY*(19)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Mn 1 s( 99.74%)p 0.00( 0.00%)d 0.00( 0.26%) 47. (0.00000) RY*(29)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Mn 1 s( 0.00%)p 1.00( 3.92%)d 0.00( 0.00%) f24.52( 96.08%) 53. (0.00000) RY*(35)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 54. (0.00000) RY*(36)Mn 1 s( 0.00%)p 1.00( 15.76%)d 0.00( 0.00%) f 5.35( 84.24%) 55. (0.00000) RY*(37)Mn 1 s( 0.00%)p 1.00( 0.08%)d 0.00( 0.00%) f99.99( 99.92%) 56. (0.00000) RY*(38)Mn 1 s( 0.00%)p 1.00( 38.91%)d 0.00( 0.00%) f 1.57( 61.09%) 57. (0.00000) RY*(39)Mn 1 s( 0.00%)p 1.00( 0.32%)d 0.00( 0.00%) f99.99( 99.68%) 58. (0.00000) RY*(40)Mn 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 59. (0.00000) RY*(41)Mn 1 s( 0.00%)p 1.00( 0.22%)d 0.00( 0.00%) f99.99( 99.78%) 60. (0.00000) RY*(42)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44)Mn 1 s( 0.00%)p 1.00( 17.50%)d 0.00( 0.00%) f 4.72( 82.50%) 63. (0.00000) RY*(45)Mn 1 s( 0.00%)p 1.00( 0.08%)d 0.00( 0.00%) f99.99( 99.92%) 64. (0.00000) RY*(46)Mn 1 s( 0.00%)p 1.00( 19.26%)d 0.00( 0.00%) f 4.19( 80.74%) 65. (0.00000) RY*(47)Mn 1 s( 0.00%)p 1.00( 0.07%)d 0.00( 0.00%) f99.99( 99.93%) 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: 0.25 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 (Mn) 1. CR ( 1)Mn 1 1.00000 -235.35753 2. CR ( 2)Mn 1 1.00000 -27.06867 3. CR ( 3)Mn 1 0.99998 -3.25979 4. CR ( 4)Mn 1 1.00000 -23.24337 5. CR ( 5)Mn 1 0.99993 -2.09311 6. CR ( 6)Mn 1 1.00000 -23.21965 7. CR ( 7)Mn 1 0.99995 -2.04069 8. CR ( 8)Mn 1 1.00000 -23.21965 9. CR ( 9)Mn 1 0.99995 -2.04069 10. LP ( 1)Mn 1 1.00000 -0.23145 11. LP ( 2)Mn 1 1.00000 -0.23145 12. LP ( 3)Mn 1 1.00000 -0.18239 13. LP ( 4)Mn 1 1.00000 -0.23120 14. LP ( 5)Mn 1 1.00000 -0.21746 15. LP*( 6)Mn 1 0.00007 1.67915 16. LP*( 7)Mn 1 0.00005 2.47594 17. LP*( 8)Mn 1 0.00005 2.47594 18. LP*( 9)Mn 1 0.00001 0.33716 19. RY*( 1)Mn 1 0.00000 146.37940 20. RY*( 2)Mn 1 0.00000 26.21804 21. RY*( 3)Mn 1 0.00000 675.94375 22. RY*( 4)Mn 1 0.00000 -0.12069 23. RY*( 5)Mn 1 0.00000 10.25040 24. RY*( 6)Mn 1 0.00000 19.71002 25. RY*( 7)Mn 1 0.00000 6.83662 26. RY*( 8)Mn 1 0.00000 2.21965 27. RY*( 9)Mn 1 0.00000 0.18793 28. RY*( 10)Mn 1 0.00000 10.31767 29. RY*( 11)Mn 1 0.00000 19.72397 30. RY*( 12)Mn 1 0.00000 6.88459 31. RY*( 13)Mn 1 0.00000 2.22668 32. RY*( 14)Mn 1 0.00000 1.91725 33. RY*( 15)Mn 1 0.00000 10.31767 34. RY*( 16)Mn 1 0.00000 19.72398 35. RY*( 17)Mn 1 0.00000 6.88459 36. RY*( 18)Mn 1 0.00000 2.22668 37. RY*( 19)Mn 1 0.00000 0.28273 38. RY*( 20)Mn 1 0.00000 1.36564 39. RY*( 21)Mn 1 0.00000 5.15720 40. RY*( 22)Mn 1 0.00000 0.28273 41. RY*( 23)Mn 1 0.00000 1.36564 42. RY*( 24)Mn 1 0.00000 5.15720 43. RY*( 25)Mn 1 0.00000 0.29744 44. RY*( 26)Mn 1 0.00000 1.38700 45. RY*( 27)Mn 1 0.00000 5.20465 46. RY*( 28)Mn 1 0.00000 21.29606 47. RY*( 29)Mn 1 0.00000 1.36570 48. RY*( 30)Mn 1 0.00000 5.15742 49. RY*( 31)Mn 1 0.00000 0.28811 50. RY*( 32)Mn 1 0.00000 1.37300 51. RY*( 33)Mn 1 0.00000 5.17119 52. RY*( 34)Mn 1 0.00000 3.32421 53. RY*( 35)Mn 1 0.00000 3.30181 54. RY*( 36)Mn 1 0.00000 2.97258 55. RY*( 37)Mn 1 0.00000 3.23929 56. RY*( 38)Mn 1 0.00000 2.36040 57. RY*( 39)Mn 1 0.00000 3.12764 58. RY*( 40)Mn 1 0.00000 3.30218 59. RY*( 41)Mn 1 0.00000 3.08349 60. RY*( 42)Mn 1 0.00000 3.43758 61. RY*( 43)Mn 1 0.00000 3.30011 62. RY*( 44)Mn 1 0.00000 2.93306 63. RY*( 45)Mn 1 0.00000 3.22284 64. RY*( 46)Mn 1 0.00000 2.94169 65. RY*( 47)Mn 1 0.00000 3.19705 ------------------------------- Total Lewis 13.99981 ( 99.9986%) Valence non-Lewis 0.00018 ( 0.0013%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 -1.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mn 1 S Cor( 1S) 1.00000 -235.35931 2 Mn 1 S Cor( 2S) 1.00000 -27.01073 3 Mn 1 S Cor( 3S) 0.99998 -3.08858 4 Mn 1 S Val( 4S) 0.99998 -0.16375 5 Mn 1 S Ryd( 5S) 0.00000 0.20644 6 Mn 1 S Ryd( 6S) 0.00000 3.37375 7 Mn 1 S Ryd( 7S) 0.00000 21.44228 8 Mn 1 S Ryd( 9S) 0.00000 146.40712 9 Mn 1 S Ryd( 8S) 0.00000 26.22375 10 Mn 1 S Ryd(10S) 0.00000 675.95362 11 Mn 1 px Cor( 2p) 1.00000 -23.18728 12 Mn 1 px Cor( 3p) 0.99998 -1.88236 13 Mn 1 px Val( 4p) 0.00001 0.67701 14 Mn 1 px Ryd( 7p) 0.00000 10.38624 15 Mn 1 px Ryd( 8p) 0.00000 19.77194 16 Mn 1 px Ryd( 6p) 0.00000 6.88960 17 Mn 1 px Ryd( 5p) 0.00000 2.22934 18 Mn 1 py Cor( 2p) 1.00000 -23.17552 19 Mn 1 py Cor( 3p) 0.99993 -1.87419 20 Mn 1 py Val( 4p) 0.00004 0.68386 21 Mn 1 py Ryd( 7p) 0.00000 10.40174 22 Mn 1 py Ryd( 8p) 0.00000 19.78753 23 Mn 1 py Ryd( 6p) 0.00000 6.89807 24 Mn 1 py Ryd( 5p) 0.00000 2.23237 25 Mn 1 pz Cor( 2p) 1.00000 -23.17552 26 Mn 1 pz Cor( 3p) 0.99993 -1.87419 27 Mn 1 pz Val( 4p) 0.00004 0.68386 28 Mn 1 pz Ryd( 7p) 0.00000 10.40174 29 Mn 1 pz Ryd( 8p) 0.00000 19.78753 30 Mn 1 pz Ryd( 6p) 0.00000 6.89807 31 Mn 1 pz Ryd( 5p) 0.00000 2.23237 32 Mn 1 dxy Val( 3d) 0.00000 0.03010 33 Mn 1 dxy Ryd( 4d) 0.00000 0.31622 34 Mn 1 dxy Ryd( 5d) 0.00000 1.40915 35 Mn 1 dxy Ryd( 6d) 0.00000 5.29437 36 Mn 1 dxz Val( 3d) 0.00000 0.03010 37 Mn 1 dxz Ryd( 4d) 0.00000 0.31622 38 Mn 1 dxz Ryd( 5d) 0.00000 1.40915 39 Mn 1 dxz Ryd( 6d) 0.00000 5.29437 40 Mn 1 dyz Val( 3d) 0.98575 -0.10637 41 Mn 1 dyz Ryd( 4d) 0.01425 0.29959 42 Mn 1 dyz Ryd( 5d) 0.00000 1.39571 43 Mn 1 dyz Ryd( 6d) 0.00000 5.27491 44 Mn 1 dx2y2 Ryd( 3d) 0.00001 0.03068 45 Mn 1 dx2y2 Val( 4d) 0.00002 0.31664 46 Mn 1 dx2y2 Ryd( 5d) 0.00000 1.40982 47 Mn 1 dx2y2 Ryd( 6d) 0.00000 5.29484 48 Mn 1 dz2 Ryd( 3d) 0.00000 0.05001 49 Mn 1 dz2 Val( 4d) 0.00001 0.32432 50 Mn 1 dz2 Ryd( 5d) 0.00000 1.42013 51 Mn 1 dz2 Ryd( 6d) 0.00000 5.31380 52 Mn 1 f(0) Ryd( 5f) 0.00002 3.57193 53 Mn 1 f(0) Ryd( 4f) 0.00000 3.35325 54 Mn 1 f(C1) Ryd( 5f) 0.00000 3.56982 55 Mn 1 f(C1) Ryd( 4f) 0.00000 3.35111 56 Mn 1 f(S1) Ryd( 5f) 0.00003 3.55801 57 Mn 1 f(S1) Ryd( 4f) 0.00000 3.34525 58 Mn 1 f(C2) Ryd( 5f) 0.00001 3.54995 59 Mn 1 f(C2) Ryd( 4f) 0.00000 3.33833 60 Mn 1 f(S2) Ryd( 5f) 0.00000 3.54791 61 Mn 1 f(S2) Ryd( 4f) 0.00000 3.33508 62 Mn 1 f(C3) Ryd( 5f) 0.00000 3.56394 63 Mn 1 f(C3) Ryd( 4f) 0.00000 3.34654 64 Mn 1 f(S3) Ryd( 5f) 0.00000 3.56388 65 Mn 1 f(S3) Ryd( 4f) 0.00000 3.34633 WARNING: Population inversion found on atom Mn 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mn 1 1.50000 8.99982 1.98583 0.01434 11.00000 ======================================================================= * Total * 1.50000 8.99982 1.98583 0.01434 11.00000 Natural Population -------------------------------------------------------- Core 8.99982 ( 99.9980% of 9) Valence 1.98583 ( 99.2917% of 2) Natural Minimal Basis 10.98566 ( 99.8696% of 11) Natural Rydberg Basis 0.01434 ( 0.1304% of 11) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 1.00)3d( 0.99)4d( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 10.99982 0.00018 9 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99982 ( 99.998% of 9) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 10.99982 ( 99.998% of 11) ----------------------------------------------------- Valence non-Lewis 0.00016 ( 0.001% of 11) Rydberg non-Lewis 0.00002 ( 0.000% of 11) ================== ============================ Total non-Lewis 0.00018 ( 0.002% of 11) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Mn 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 2)Mn 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (0.99998) CR ( 3)Mn 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.00000) CR ( 4)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (0.99998) CR ( 5)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.00000) CR ( 6)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (0.99993) CR ( 7)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.00000) CR ( 8)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (0.99993) CR ( 9)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.00000) LP ( 1)Mn 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0000 1.0000 -0.0008 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0039 0.0003 -0.0002 -0.0003 -0.0023 -0.0002 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 11. (1.00000) LP ( 2)Mn 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 0.9928 0.1194 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.00007) LP*( 3)Mn 1 s( 0.00%)p 1.00( 53.45%)d 0.00( 0.00%) f 0.87( 46.55%) 13. (0.00007) LP*( 4)Mn 1 s( 0.00%)p 1.00( 53.45%)d 0.00( 0.00%) f 0.87( 46.55%) 14. (0.00002) LP*( 5)Mn 1 s( 0.00%)p 1.00( 69.07%)d 0.00( 0.00%) f 0.45( 30.93%) 15. (0.00000) LP*( 6)Mn 1 s(100.00%) 16. (0.00000) LP*( 7)Mn 1 s(100.00%) 17. (0.00000) LP*( 8)Mn 1 s(100.00%) 18. (0.00000) LP*( 9)Mn 1 s(100.00%) 19. (0.00000) RY*( 1)Mn 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.00%) f 0.00( 0.07%) 20. (0.00000) RY*( 2)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 21. (0.00000) RY*( 3)Mn 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.00%) f 0.00( 0.05%) 22. (0.00000) RY*( 4)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 23. (0.00000) RY*( 5)Mn 1 s(100.00%) 24. (0.00000) RY*( 6)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 25. (0.00000) RY*( 7)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 26. (0.00000) RY*( 8)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 27. (0.00000) RY*( 9)Mn 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Mn 1 s(100.00%) 29. (0.00000) RY*(11)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 30. (0.00000) RY*(12)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 31. (0.00000) RY*(13)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 32. (0.00000) RY*(14)Mn 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(16)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(17)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(18)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00001) RY*(26)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Mn 1 s( 0.00%)p 1.00( 38.85%)d 0.00( 0.00%) f 1.57( 61.15%) 53. (0.00000) RY*(35)Mn 1 s( 0.00%)p 1.00( 0.12%)d 0.00( 0.00%) f99.99( 99.88%) 54. (0.00000) RY*(36)Mn 1 s( 0.00%)p 1.00( 14.25%)d 0.00( 0.00%) f 6.02( 85.75%) 55. (0.00000) RY*(37)Mn 1 s( 0.00%)p 1.00( 0.12%)d 0.00( 0.00%) f99.99( 99.88%) 56. (0.00000) RY*(38)Mn 1 s( 0.00%)p 1.00( 42.20%)d 0.00( 0.00%) f 1.37( 57.80%) 57. (0.00000) RY*(39)Mn 1 s( 0.00%)p 1.00( 0.66%)d 0.00( 0.00%) f99.99( 99.34%) 58. (0.00000) RY*(40)Mn 1 s( 0.00%)p 1.00( 7.07%)d 0.00( 0.00%) f13.14( 92.93%) 59. (0.00000) RY*(41)Mn 1 s( 0.00%)p 1.00( 0.53%)d 0.00( 0.00%) f99.99( 99.47%) 60. (0.00000) RY*(42)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44)Mn 1 s( 0.00%)p 1.00( 16.46%)d 0.00( 0.00%) f 5.08( 83.54%) 63. (0.00000) RY*(45)Mn 1 s( 0.00%)p 1.00( 0.21%)d 0.00( 0.00%) f99.99( 99.79%) 64. (0.00000) RY*(46)Mn 1 s( 0.00%)p 1.00( 3.67%)d 0.00( 0.00%) f26.28( 96.33%) 65. (0.00000) RY*(47)Mn 1 s( 0.00%)p 1.00( 0.04%)d 0.00( 0.00%) f99.99( 99.96%) 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: 0.25 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 (Mn) 1. CR ( 1)Mn 1 1.00000 -235.35931 2. CR ( 2)Mn 1 1.00000 -27.01073 3. CR ( 3)Mn 1 0.99998 -3.08858 4. CR ( 4)Mn 1 1.00000 -23.18728 5. CR ( 5)Mn 1 0.99998 -1.88236 6. CR ( 6)Mn 1 1.00000 -23.17552 7. CR ( 7)Mn 1 0.99993 -1.87419 8. CR ( 8)Mn 1 1.00000 -23.17552 9. CR ( 9)Mn 1 0.99993 -1.87419 10. LP ( 1)Mn 1 1.00000 -0.16376 11. LP ( 2)Mn 1 1.00000 -0.11231 12. LP*( 3)Mn 1 0.00007 1.77470 13. LP*( 4)Mn 1 0.00007 1.77470 14. LP*( 5)Mn 1 0.00002 1.78126 15. LP*( 6)Mn 1 0.00000 146.40712 16. LP*( 7)Mn 1 0.00000 26.22375 17. LP*( 8)Mn 1 0.00000 675.95362 18. LP*( 9)Mn 1 0.00000 0.20644 19. RY*( 1)Mn 1 0.00000 10.40826 20. RY*( 2)Mn 1 0.00000 19.75954 21. RY*( 3)Mn 1 0.00000 6.82061 22. RY*( 4)Mn 1 0.00000 2.23036 23. RY*( 5)Mn 1 0.00000 3.37375 24. RY*( 6)Mn 1 0.00000 10.39339 25. RY*( 7)Mn 1 0.00000 19.78832 26. RY*( 8)Mn 1 0.00000 6.91691 27. RY*( 9)Mn 1 0.00000 2.23223 28. RY*( 10)Mn 1 0.00000 21.44228 29. RY*( 11)Mn 1 0.00000 10.39339 30. RY*( 12)Mn 1 0.00000 19.78832 31. RY*( 13)Mn 1 0.00000 6.91691 32. RY*( 14)Mn 1 0.00000 2.23223 33. RY*( 15)Mn 1 0.00000 0.03010 34. RY*( 16)Mn 1 0.00000 0.31622 35. RY*( 17)Mn 1 0.00000 1.40915 36. RY*( 18)Mn 1 0.00000 5.29437 37. RY*( 19)Mn 1 0.00000 0.03010 38. RY*( 20)Mn 1 0.00000 0.31622 39. RY*( 21)Mn 1 0.00000 1.40915 40. RY*( 22)Mn 1 0.00000 5.29437 41. RY*( 23)Mn 1 0.00000 0.30553 42. RY*( 24)Mn 1 0.00000 1.39571 43. RY*( 25)Mn 1 0.00000 5.27491 44. RY*( 26)Mn 1 0.00001 0.03068 45. RY*( 27)Mn 1 0.00000 0.31664 46. RY*( 28)Mn 1 0.00000 1.40982 47. RY*( 29)Mn 1 0.00000 5.29484 48. RY*( 30)Mn 1 0.00000 0.05001 49. RY*( 31)Mn 1 0.00000 0.32432 50. RY*( 32)Mn 1 0.00000 1.42013 51. RY*( 33)Mn 1 0.00000 5.31380 52. RY*( 34)Mn 1 0.00000 2.45422 53. RY*( 35)Mn 1 0.00000 3.46036 54. RY*( 36)Mn 1 0.00000 3.15783 55. RY*( 37)Mn 1 0.00000 3.29058 56. RY*( 38)Mn 1 0.00000 2.35131 57. RY*( 39)Mn 1 0.00000 3.60711 58. RY*( 40)Mn 1 0.00000 3.33731 59. RY*( 41)Mn 1 0.00000 3.45957 60. RY*( 42)Mn 1 0.00000 3.54791 61. RY*( 43)Mn 1 0.00000 3.33508 62. RY*( 44)Mn 1 0.00000 3.09259 63. RY*( 45)Mn 1 0.00000 3.24451 64. RY*( 46)Mn 1 0.00000 3.43674 65. RY*( 47)Mn 1 0.00000 3.31631 ------------------------------- Total Lewis 10.99982 ( 99.9984%) Valence non-Lewis 0.00016 ( 0.0015%) Rydberg non-Lewis 0.00002 ( 0.0001%) ------------------------------- Total unit 1 11.00000 (100.0000%) Charge unit 1 1.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\UB3LYP\6-311+G(2d,p)\Mn1(4)\BESSELMAN\24-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Mn (quartet)\\0,4\Mn\\Version=ES64L-G16RevC.01\HF=-1150.89417 7\S2=4.760294\S2-1=0.\S2A=3.769618\RMSD=2.863e-09\Dipole=0.,0.,0.\Quad rupole=-0.2728631,-0.2728632,0.5457262,0.,0.,0.\PG=OH [O(Mn1)]\\@ The archive entry for this job was punched. We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:09:48 2023.