Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33543/Gau-891789.inp" -scrdir="/scratch/webmo-1704971/33543/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 891790. 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 (doublet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 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(2) 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 13 alpha electrons 12 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) 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) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (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 = 0.5000 = 0.7500 S= 0.5000 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. 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) = -1150.82792594 A.U. after 23 cycles NFock= 23 Conv=0.37D-08 -V/T= 2.0009 = 0.0000 = 0.0000 = 0.5000 = 1.7582 S= 0.9171 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.7582, after 0.7776 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) (?B) (?A) (?B) (?B) Virtual (?A) (?A) (?C) (?C) (?C) (?A) (A1G) (?C) (?C) (?C) (?B) (?A) (?B) (?B) (?A) (T2G) (?A) (T2G) (T2G) (?A) (?D) (?D) (A2U) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?A) (?E) (?E) (T2G) (EG) (T2G) (T2G) (A2U) (?E) (?E) (?E) (EG) (?E) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (T1U) (T1U) (T1U) (?A) (?B) (?B) Virtual (?C) (?C) (?C) (?A) (?A) (?B) (?A) (?A) (?C) (?C) (?C) (?B) (?B) (?A) (?A) (?B) (?B) (?B) (T2G) (T2G) (?B) (A2U) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (T2G) (T2G) (T2G) (EG) (?E) (?E) (?E) (A2U) (?E) (EG) (T2G) (?E) (?E) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -235.37446 -27.19616 -23.28857 -23.28857 -23.27704 Alpha occ. eigenvalues -- -3.10895 -1.99281 -1.99281 -1.94437 -0.21235 Alpha occ. eigenvalues -- -0.21235 -0.19091 -0.19091 Alpha virt. eigenvalues -- -0.11601 -0.05135 -0.01136 -0.01136 -0.00701 Alpha virt. eigenvalues -- 0.01095 0.17267 0.19106 0.19106 0.19781 Alpha virt. eigenvalues -- 0.23082 0.23082 0.23280 0.23280 0.25074 Alpha virt. eigenvalues -- 1.27972 1.27972 1.29079 1.29079 1.31190 Alpha virt. eigenvalues -- 1.40628 1.40628 1.41273 1.41273 1.42192 Alpha virt. eigenvalues -- 1.42192 1.42663 1.49445 1.49445 1.51571 Alpha virt. eigenvalues -- 2.49275 5.32286 5.32286 5.32374 5.32374 Alpha virt. eigenvalues -- 5.34328 5.34328 5.34900 5.34900 5.35711 Alpha virt. eigenvalues -- 5.35711 5.35900 5.36432 7.27715 7.27715 Alpha virt. eigenvalues -- 7.30485 23.30357 30.80419 30.80419 30.82158 Alpha virt. eigenvalues -- 134.07487 713.32919 Beta occ. eigenvalues -- -235.37604 -27.16432 -23.26920 -23.25303 -23.25303 Beta occ. eigenvalues -- -3.02507 -1.92193 -1.86874 -1.86874 -0.16994 Beta occ. eigenvalues -- -0.15538 -0.15538 Beta virt. eigenvalues -- -0.02454 -0.02087 -0.02087 -0.01753 -0.00212 Beta virt. eigenvalues -- -0.00212 0.00796 0.17022 0.18369 0.19040 Beta virt. eigenvalues -- 0.19040 0.22675 0.22675 0.24683 0.25102 Beta virt. eigenvalues -- 0.25102 1.29825 1.29825 1.32770 1.33700 Beta virt. eigenvalues -- 1.33700 1.41743 1.41743 1.42460 1.42460 Beta virt. eigenvalues -- 1.42966 1.44608 1.44608 1.51464 1.53599 Beta virt. eigenvalues -- 1.53599 2.53474 5.37525 5.37525 5.39542 Beta virt. eigenvalues -- 5.40158 5.40249 5.40249 5.40691 5.40691 Beta virt. eigenvalues -- 5.41568 5.41568 5.44343 5.44343 7.31922 Beta virt. eigenvalues -- 7.35153 7.35153 23.35075 30.83381 30.85717 Beta virt. eigenvalues -- 30.85717 134.09091 713.33093 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -235.37446 -27.19616 -23.28857 -23.28857 -23.27704 1 1 Mn 1S 0.47279 -0.15845 0.00000 0.00000 0.00000 2 2S 0.40734 -0.23781 0.00000 0.00000 0.00000 3 3S 0.21453 -0.10203 0.00000 0.00000 0.00000 4 4S 0.01527 0.49166 0.00000 0.00000 0.00000 5 5S -0.00261 0.61828 0.00000 0.00000 0.00000 6 6S 0.00072 0.05675 0.00000 0.00000 0.00000 7 7S -0.00032 -0.01223 0.00000 0.00000 0.00000 8 8S 0.00010 0.00319 0.00000 0.00000 0.00000 9 9S -0.00007 -0.00208 0.00000 0.00000 0.00000 10 10S 0.00002 0.00060 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.71639 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.71683 13 11PZ 0.00000 0.00000 0.71639 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.32254 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.32246 16 12PZ 0.00000 0.00000 0.32254 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.07154 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.07091 19 13PZ 0.00000 0.00000 0.07154 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 -0.00624 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 -0.00622 22 14PZ 0.00000 0.00000 -0.00624 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00266 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00257 25 15PZ 0.00000 0.00000 0.00266 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 -0.00071 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 -0.00070 28 16PZ 0.00000 0.00000 -0.00071 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00027 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00026 31 17PZ 0.00000 0.00000 0.00027 0.00000 0.00000 32 18D 0 0.00000 0.00025 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 0.00043 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 -0.00000 -0.00005 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 -0.00009 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00002 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 0.00004 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 -0.00001 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 0.00001 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 0.00019 55 22F+2 0.00000 0.00000 0.00001 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 0.00001 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00024 59 23F 0 0.00000 0.00000 -0.00001 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 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0.53985 0.27113 0.26871 0.00242 20 14PX 1.02973 0.51814 0.51159 0.00656 21 14PY 1.03067 0.51696 0.51371 0.00326 22 14PZ 1.02973 0.51814 0.51159 0.00656 23 15PX 0.45639 0.22458 0.23181 -0.00723 24 15PY 0.45501 0.22608 0.22893 -0.00285 25 15PZ 0.45639 0.22458 0.23181 -0.00723 26 16PX 0.00870 0.00367 0.00503 -0.00136 27 16PY 0.00872 0.00392 0.00480 -0.00088 28 16PZ 0.00870 0.00367 0.00503 -0.00136 29 17PX -0.00042 -0.00016 -0.00026 0.00010 30 17PY -0.00042 -0.00019 -0.00023 0.00005 31 17PZ -0.00042 -0.00016 -0.00026 0.00010 32 18D 0 0.22206 0.22204 0.00002 0.22201 33 18D+1 0.29604 0.29604 0.00000 0.29604 34 18D-1 0.55825 0.29009 0.26816 0.02194 35 18D+2 0.07411 0.07404 0.00007 0.07397 36 18D-2 0.55825 0.29009 0.26816 0.02194 37 19D 0 0.28174 0.28171 0.00004 0.28167 38 19D+1 0.37560 0.37560 0.00000 0.37560 39 19D-1 0.71143 0.36778 0.34365 0.02413 40 19D+2 0.09404 0.09394 0.00011 0.09383 41 19D-2 0.71143 0.36778 0.34365 0.02413 42 20D 0 0.20171 0.20164 0.00007 0.20158 43 20D+1 0.26885 0.26885 0.00000 0.26885 44 20D-1 0.55919 0.27322 0.28597 -0.01274 45 20D+2 0.06741 0.06722 0.00020 0.06702 46 20D-2 0.55919 0.27322 0.28597 -0.01274 47 21D 0 0.04468 0.04464 0.00005 0.04459 48 21D+1 0.05951 0.05951 0.00000 0.05951 49 21D-1 0.17113 0.06890 0.10223 -0.03332 50 21D+2 0.01502 0.01488 0.00014 0.01474 51 21D-2 0.17113 0.06890 0.10223 -0.03332 52 22F 0 0.00001 0.00000 0.00001 -0.00001 53 22F+1 0.00000 0.00000 0.00000 -0.00000 54 22F-1 0.00001 0.00001 -0.00000 0.00001 55 22F+2 0.00002 0.00000 0.00002 -0.00002 56 22F-2 0.00000 0.00000 0.00000 -0.00000 57 22F+3 0.00003 0.00000 0.00003 -0.00002 58 22F-3 0.00001 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 0.00001 0.00000 0.00000 62 23F+2 0.00001 0.00000 0.00001 -0.00001 63 23F-2 0.00000 0.00000 0.00000 -0.00000 64 23F+3 0.00002 0.00000 0.00002 -0.00002 65 23F-3 0.00001 0.00001 0.00000 0.00001 Condensed to atoms (all electrons): 1 1 Mn 25.000000 Atomic-Atomic Spin Densities. 1 1 Mn 1.000000 Mulliken charges and spin densities: 1 2 1 Mn 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Mn 0.000000 1.000000 Electronic spatial extent (au): = 37.3541 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= -16.5692 YY= -17.1042 ZZ= -16.5692 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= -0.3567 ZZ= 0.1783 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= -34.2398 YYYY= -35.6637 ZZZZ= -34.2398 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -12.6897 XXZZ= -11.4133 YYZZ= -12.6897 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.738013130037D+03 KE= 1.149738024085D+03 Symmetry AG KE= 7.396664388981D+02 Symmetry B1G KE= 1.100239051072D+01 Symmetry B2G KE= 5.807974016155D+00 Symmetry B3G KE= 1.100239054015D+01 Symmetry AU KE= 3.001950611277D-36 Symmetry B1U KE= 1.274163036531D+02 Symmetry B2U KE= 1.274262228169D+02 Symmetry B3U KE= 1.274163036500D+02 Symmetry AG SP= 1.888138686332D-14 Symmetry B1G SP= 4.368154927717D-15 Symmetry B2G SP= 1.000000000000D+00 Symmetry B3G SP= 1.896171690039D-15 Symmetry AU SP=-4.001058292543D-37 Symmetry B1U SP= 1.855290398769D-15 Symmetry B2U SP= 8.487260812645D-16 Symmetry B3U SP= 6.721984499461D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -235.374457 300.545548 2 (A1G)--O -27.196158 54.450485 3 (T1U)--O -23.288571 53.566500 4 (T1U)--O -23.288571 53.566500 5 (T1U)--O -23.277044 53.610874 6 O -3.108947 11.513817 7 (T1U)--O -1.992806 10.142541 8 (T1U)--O -1.992806 10.142541 9 (T1U)--O -1.944372 10.108699 10 O -0.212348 5.807974 11 O -0.212348 5.807974 12 O -0.190914 5.697757 13 O -0.190914 5.697757 14 V -0.116007 0.772280 15 V -0.051347 5.117561 16 V -0.011355 0.341714 17 V -0.011355 0.341714 18 V -0.007012 0.321888 19 V 0.010953 0.157799 20 (A1G)--V 0.172671 1.035566 21 V 0.191061 1.065020 22 V 0.191061 1.065020 23 V 0.197811 1.068506 24 V 0.230824 1.186507 25 V 0.230824 1.186507 26 V 0.232803 1.253865 27 V 0.232803 1.253865 28 V 0.250737 1.602031 29 (T2G)--V 1.279722 4.888617 30 V 1.279722 4.888617 31 (T2G)--V 1.290788 4.931001 32 (T2G)--V 1.290788 4.931001 33 V 1.311899 5.075836 34 V 1.406280 2.188935 35 V 1.406280 2.188935 36 (A2U)--V 1.412732 2.186850 37 V 1.412732 2.186850 38 V 1.421918 2.204467 39 V 1.421918 2.204467 40 V 1.426629 2.224377 41 V 1.494452 6.303826 42 V 1.494452 6.303826 43 V 1.515712 6.297750 44 V 2.492752 12.611154 45 V 5.322861 9.213802 46 V 5.322861 9.213802 47 (T2G)--V 5.323741 17.009234 48 (EG)--V 5.323741 17.009234 49 (T2G)--V 5.343276 17.009708 50 (T2G)--V 5.343276 17.009708 51 (A2U)--V 5.349004 9.215886 52 V 5.349004 9.215886 53 V 5.357112 9.217672 54 V 5.357112 9.217672 55 (EG)--V 5.358998 17.090387 56 V 5.364321 9.218133 57 (T1U)--V 7.277151 22.486004 58 (T1U)--V 7.277151 22.486004 59 (T1U)--V 7.304845 22.498178 60 (A1G)--V 23.303573 79.889787 61 (T1U)--V 30.804189 92.721900 62 (T1U)--V 30.804189 92.721900 63 (T1U)--V 30.821578 92.701240 64 (A1G)--V 134.074873 313.915077 65 (A1G)--V 713.329191 1448.781276 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -235.376043 300.548389 2 (A1G)--O -27.164323 54.545862 3 (T1U)--O -23.269203 53.637851 4 (T1U)--O -23.253026 53.686162 5 (T1U)--O -23.253026 53.686162 6 O -3.025067 11.461797 7 (T1U)--O -1.921930 10.068800 8 (T1U)--O -1.868744 10.021101 9 (T1U)--O -1.868744 10.021101 10 O -0.169942 0.792567 11 O -0.155377 5.304634 12 O -0.155377 5.304634 13 V -0.024537 0.375474 14 V -0.020869 0.350280 15 V -0.020869 0.350280 16 V -0.017533 4.595613 17 V -0.002118 4.350397 18 V -0.002118 4.350397 19 V 0.007958 0.133680 20 V 0.170222 0.999919 21 V 0.183690 1.014180 22 V 0.190401 1.023072 23 V 0.190401 1.023072 24 V 0.226750 1.497203 25 V 0.226750 1.497203 26 V 0.246834 1.993821 27 V 0.251019 2.175466 28 V 0.251019 2.175466 29 V 1.298249 5.043171 30 V 1.298249 5.043171 31 (T2G)--V 1.327705 5.174784 32 (T2G)--V 1.337002 5.240310 33 V 1.337002 5.240310 34 (A2U)--V 1.417429 2.179852 35 V 1.417429 2.179852 36 V 1.424602 2.222490 37 V 1.424602 2.222490 38 V 1.429659 2.183341 39 V 1.446077 2.177192 40 V 1.446077 2.177192 41 V 1.514639 6.350611 42 V 1.535992 6.336127 43 V 1.535992 6.336127 44 (T2G)--V 2.534744 12.660687 45 (T2G)--V 5.375252 17.047324 46 (T2G)--V 5.375252 17.047324 47 (EG)--V 5.395418 17.120100 48 V 5.401582 9.222735 49 V 5.402490 9.222608 50 V 5.402490 9.222608 51 (A2U)--V 5.406913 9.222884 52 V 5.406913 9.222884 53 (EG)--V 5.415682 17.126159 54 (T2G)--V 5.415682 17.126159 55 V 5.443428 9.225544 56 V 5.443428 9.225544 57 (T1U)--V 7.319222 22.507913 58 (T1U)--V 7.351526 22.524265 59 (T1U)--V 7.351526 22.524265 60 (A1G)--V 23.350745 79.862598 61 (T1U)--V 30.833815 92.688738 62 (T1U)--V 30.857173 92.663538 63 (T1U)--V 30.857173 92.663538 64 (A1G)--V 134.090908 313.892430 65 (A1G)--V 713.330931 1448.776353 Total kinetic energy from orbitals= 1.149738024085D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Mn(55) -3.64855 -4032.93326 -1439.05087 -1345.24173 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.936344 -3.872687 1.936344 -------------------------------------------------------- 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 -3.8727 -510.969 -182.326 -170.441 -0.0000 1.0000 0.0000 1 Mn(55) Bbb 1.9363 255.484 91.163 85.220 0.0000 0.0000 1.0000 Bcc 1.9363 255.484 91.163 85.220 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 (doublet) 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) 1.99979 4 Mn 1 S Val( 4S) 0.99944 5 Mn 1 S Ryd( 5S) 0.00000 6 Mn 1 S Ryd( 6S) 0.00000 7 Mn 1 S Ryd( 8S) 0.00000 8 Mn 1 S Ryd( 7S) 0.00000 9 Mn 1 S Ryd(10S) 0.00000 10 Mn 1 S Ryd( 9S) 0.00000 11 Mn 1 px Cor( 2p) 2.00000 12 Mn 1 px Cor( 3p) 1.99992 13 Mn 1 px Val( 4p) 0.00003 14 Mn 1 px Ryd( 5p) 0.00000 15 Mn 1 px Ryd( 6p) 0.00000 16 Mn 1 px Ryd( 8p) 0.00000 17 Mn 1 px Ryd( 7p) 0.00000 18 Mn 1 py Cor( 2p) 2.00000 19 Mn 1 py Cor( 3p) 1.99995 20 Mn 1 py Val( 4p) 0.00001 21 Mn 1 py Ryd( 6p) 0.00000 22 Mn 1 py Ryd( 5p) 0.00000 23 Mn 1 py Ryd( 8p) 0.00000 24 Mn 1 py Ryd( 7p) 0.00000 25 Mn 1 pz Cor( 2p) 2.00000 26 Mn 1 pz Cor( 3p) 1.99992 27 Mn 1 pz Val( 4p) 0.00003 28 Mn 1 pz Ryd( 5p) 0.00000 29 Mn 1 pz Ryd( 6p) 0.00000 30 Mn 1 pz Ryd( 8p) 0.00000 31 Mn 1 pz Ryd( 7p) 0.00000 32 Mn 1 dxy Val( 3d) 1.99758 33 Mn 1 dxy Ryd( 4d) 0.00242 34 Mn 1 dxy Ryd( 5d) 0.00000 35 Mn 1 dxy Ryd( 6d) 0.00000 36 Mn 1 dxz Val( 3d) 0.99890 37 Mn 1 dxz Ryd( 4d) 0.00110 38 Mn 1 dxz Ryd( 5d) 0.00000 39 Mn 1 dxz Ryd( 6d) 0.00000 40 Mn 1 dyz Val( 3d) 1.99758 41 Mn 1 dyz Ryd( 4d) 0.00242 42 Mn 1 dyz Ryd( 5d) 0.00000 43 Mn 1 dyz Ryd( 6d) 0.00000 44 Mn 1 dx2y2 Val( 3d) 0.25020 45 Mn 1 dx2y2 Ryd( 4d) 0.00037 46 Mn 1 dx2y2 Ryd( 5d) 0.00001 47 Mn 1 dx2y2 Ryd( 6d) 0.00000 48 Mn 1 dz2 Val( 3d) 0.74933 49 Mn 1 dz2 Ryd( 4d) 0.00086 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) 0.00000 55 Mn 1 f(C1) Ryd( 5f) 0.00000 56 Mn 1 f(S1) Ryd( 4f) 0.00001 57 Mn 1 f(S1) Ryd( 5f) 0.00000 58 Mn 1 f(C2) Ryd( 4f) 0.00003 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) 0.00005 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 17.99957 6.99310 0.00732 25.00000 ======================================================================= * Total * 0.00000 17.99957 6.99310 0.00732 25.00000 Natural Population -------------------------------------------------------- Core 17.99957 ( 99.9976% of 18) Valence 6.99310 ( 99.9014% of 7) Natural Minimal Basis 24.99268 ( 99.9707% of 25) Natural Rydberg Basis 0.00732 ( 0.0293% of 25) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 1.00)3d( 5.99)4d( 0.01) *************************************************** ******* 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 -235.37446 2 Mn 1 S Cor( 2S) 1.00000 -27.15998 3 Mn 1 S Cor( 3S) 0.99991 -3.14481 4 Mn 1 S Ryd( 4S) 0.00000 -0.11552 5 Mn 1 S Val( 5S) 0.00000 1.60265 6 Mn 1 S Ryd( 7S) 0.00000 15.90009 7 Mn 1 S Ryd( 6S) 0.00000 7.18041 8 Mn 1 S Ryd(10S) 0.00000 490.02232 9 Mn 1 S Ryd( 9S) 0.00000 212.71134 10 Mn 1 S Ryd( 8S) 0.00000 145.96693 11 Mn 1 px Cor( 2p) 1.00000 -23.24967 12 Mn 1 px Cor( 3p) 0.99998 -2.03163 13 Mn 1 px Val( 4p) 0.00001 0.57880 14 Mn 1 px Ryd( 6p) 0.00000 8.34181 15 Mn 1 px Ryd( 5p) 0.00000 7.50169 16 Mn 1 px Ryd( 8p) 0.00000 13.81540 17 Mn 1 px Ryd( 7p) 0.00000 9.51739 18 Mn 1 py Cor( 2p) 1.00000 -23.23910 19 Mn 1 py Cor( 3p) 0.99996 -1.98212 20 Mn 1 py Val( 4p) 0.00000 0.59815 21 Mn 1 py Ryd( 6p) 0.00000 8.36652 22 Mn 1 py Ryd( 5p) 0.00000 7.51388 23 Mn 1 py Ryd( 8p) 0.00000 13.82736 24 Mn 1 py Ryd( 7p) 0.00000 9.52628 25 Mn 1 pz Cor( 2p) 1.00000 -23.24967 26 Mn 1 pz Cor( 3p) 0.99998 -2.03163 27 Mn 1 pz Val( 4p) 0.00001 0.57880 28 Mn 1 pz Ryd( 6p) 0.00000 8.34181 29 Mn 1 pz Ryd( 5p) 0.00000 7.50169 30 Mn 1 pz Ryd( 8p) 0.00000 13.81540 31 Mn 1 pz Ryd( 7p) 0.00000 9.51739 32 Mn 1 dxy Val( 3d) 0.99980 -0.19081 33 Mn 1 dxy Ryd( 4d) 0.00020 0.31403 34 Mn 1 dxy Ryd( 5d) 0.00000 1.25947 35 Mn 1 dxy Ryd( 6d) 0.00000 5.29327 36 Mn 1 dxz Val( 3d) 0.99890 -0.21178 37 Mn 1 dxz Ryd( 4d) 0.00110 0.30868 38 Mn 1 dxz Ryd( 5d) 0.00000 1.25036 39 Mn 1 dxz Ryd( 6d) 0.00000 5.27468 40 Mn 1 dyz Val( 3d) 0.99980 -0.19081 41 Mn 1 dyz Ryd( 4d) 0.00020 0.31403 42 Mn 1 dyz Ryd( 5d) 0.00000 1.25947 43 Mn 1 dyz Ryd( 6d) 0.00000 5.29327 44 Mn 1 dx2y2 Val( 3d) 0.24978 -0.09024 45 Mn 1 dx2y2 Ryd( 4d) 0.00028 0.32903 46 Mn 1 dx2y2 Ryd( 5d) 0.00000 1.27042 47 Mn 1 dx2y2 Ryd( 6d) 0.00000 5.29861 48 Mn 1 dz2 Val( 3d) 0.74920 -0.17127 49 Mn 1 dz2 Ryd( 4d) 0.00083 0.31546 50 Mn 1 dz2 Ryd( 5d) 0.00000 1.25705 51 Mn 1 dz2 Ryd( 6d) 0.00000 5.28266 52 Mn 1 f(0) Ryd( 4f) 0.00000 3.13604 53 Mn 1 f(0) Ryd( 5f) 0.00000 3.61194 54 Mn 1 f(C1) Ryd( 4f) 0.00000 3.12557 55 Mn 1 f(C1) Ryd( 5f) 0.00000 3.60671 56 Mn 1 f(S1) Ryd( 4f) 0.00001 3.15260 57 Mn 1 f(S1) Ryd( 5f) 0.00000 3.62030 58 Mn 1 f(C2) Ryd( 4f) 0.00000 3.14441 59 Mn 1 f(C2) Ryd( 5f) 0.00000 3.61612 60 Mn 1 f(S2) Ryd( 4f) 0.00000 3.14459 61 Mn 1 f(S2) Ryd( 5f) 0.00000 3.61715 62 Mn 1 f(C3) Ryd( 4f) 0.00000 3.15487 63 Mn 1 f(C3) Ryd( 5f) 0.00000 3.62135 64 Mn 1 f(S3) Ryd( 4f) 0.00002 3.15793 65 Mn 1 f(S3) Ryd( 5f) 0.00000 3.62240 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 -0.50000 8.99983 3.99752 0.00265 13.00000 ======================================================================= * Total * -0.50000 8.99983 3.99752 0.00265 13.00000 Natural Population -------------------------------------------------------- Core 8.99983 ( 99.9981% of 9) Valence 3.99752 ( 99.9380% of 4) Natural Minimal Basis 12.99735 ( 99.9796% of 13) Natural Rydberg Basis 0.00265 ( 0.0204% of 13) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]3d( 4.00) 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 12.99983 0.00017 9 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99983 ( 99.998% of 9) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 12.99983 ( 99.999% of 13) ----------------------------------------------------- Valence non-Lewis 0.00017 ( 0.001% of 13) Rydberg non-Lewis 0.00000 ( 0.000% of 13) ================== ============================ Total non-Lewis 0.00017 ( 0.001% of 13) -------------------------------------------------------- (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. (0.99991) 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. (0.99996) 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. (0.99998) 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 0.9999 -0.0140 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0331 0.0003 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 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 0.9999 -0.0140 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.00000) LP ( 4)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 0.0000 0.0000 0.0000 0.0000 -0.4997 0.0166 -0.0002 -0.0001 0.8655 -0.0287 0.0003 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 14. (0.00009) LP*( 5)Mn 1 s( 0.74%)p 0.00( 0.00%)d99.99( 99.26%) 15. (0.00004) LP*( 6)Mn 1 s( 0.00%)p 1.00( 11.13%)d 0.00( 0.00%) f 7.98( 88.87%) 16. (0.00002) LP*( 7)Mn 1 s( 0.00%)p 1.00( 74.23%)d 0.00( 0.00%) f 0.35( 25.77%) 17. (0.00002) LP*( 8)Mn 1 s( 0.00%)p 1.00( 74.23%)d 0.00( 0.00%) f 0.35( 25.77%) 18. (0.00000) LP*( 9)Mn 1 s(100.00%) 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( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 24. (0.00000) RY*( 6)Mn 1 s( 0.00%)p 1.00(100.00%) 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( 83.35%)d 0.00( 0.00%) f 0.20( 16.65%) 27. (0.00000) RY*( 9)Mn 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.00%) f 0.00( 0.02%) 28. (0.00000) RY*(10)Mn 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.00%) f 0.00( 0.05%) 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( 99.17%)p 0.00( 0.00%)d 0.01( 0.83%) 32. (0.00000) RY*(14)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 33. (0.00000) RY*(15)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 34. (0.00000) RY*(16)Mn 1 s( 0.00%)p 1.00(100.00%) 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 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. (0.00000) 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(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 46. (0.00000) RY*(28)Mn 1 s( 0.08%)p 0.00( 0.00%)d99.99( 99.92%) 47. (0.00000) RY*(29)Mn 1 s( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 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( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 50. (0.00000) RY*(32)Mn 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 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( 10.06%)d 0.00( 0.00%) f 8.94( 89.94%) 53. (0.00000) RY*(35)Mn 1 s( 0.00%)p 1.00( 1.45%)d 0.00( 0.00%) f67.76( 98.55%) 54. (0.00000) RY*(36)Mn 1 s( 0.00%)p 1.00( 1.83%)d 0.00( 0.00%) f53.65( 98.17%) 55. (0.00000) RY*(37)Mn 1 s( 0.00%)p 1.00( 0.29%)d 0.00( 0.00%) f99.99( 99.71%) 56. (0.00000) RY*(38)Mn 1 s( 0.00%)p 1.00( 5.56%)d 0.00( 0.00%) f16.97( 94.44%) 57. (0.00000) RY*(39)Mn 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 58. (0.00000) RY*(40)Mn 1 s( 0.00%)p 1.00( 12.54%)d 0.00( 0.00%) f 6.98( 87.46%) 59. (0.00000) RY*(41)Mn 1 s( 0.00%)p 1.00( 1.72%)d 0.00( 0.00%) f57.22( 98.28%) 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( 21.04%)d 0.00( 0.00%) f 3.75( 78.96%) 63. (0.00000) RY*(45)Mn 1 s( 0.00%)p 1.00( 2.61%)d 0.00( 0.00%) f37.37( 97.39%) 64. (0.00000) RY*(46)Mn 1 s(100.00%) 65. (0.00000) RY*(47)Mn 1 s( 0.00%)p 1.00( 0.01%)d 0.00( 0.00%) f99.99( 99.99%) 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 -235.37446 2. CR ( 2)Mn 1 1.00000 -27.15998 3. CR ( 3)Mn 1 0.99991 -3.14481 4. CR ( 4)Mn 1 1.00000 -23.24967 5. CR ( 5)Mn 1 0.99998 -2.03163 6. CR ( 6)Mn 1 1.00000 -23.23910 7. CR ( 7)Mn 1 0.99996 -1.98212 8. CR ( 8)Mn 1 1.00000 -23.24967 9. CR ( 9)Mn 1 0.99998 -2.03163 10. LP ( 1)Mn 1 1.00000 -0.19091 11. LP ( 2)Mn 1 1.00000 -0.21235 12. LP ( 3)Mn 1 1.00000 -0.19091 13. LP ( 4)Mn 1 1.00000 -0.21235 14. LP*( 5)Mn 1 0.00009 0.10469 15. LP*( 6)Mn 1 0.00004 2.70936 16. LP*( 7)Mn 1 0.00002 1.61163 17. LP*( 8)Mn 1 0.00002 1.61163 18. LP*( 9)Mn 1 0.00000 490.02232 19. RY*( 1)Mn 1 0.00000 212.71134 20. RY*( 2)Mn 1 0.00000 145.96693 21. RY*( 3)Mn 1 0.00000 -0.11542 22. RY*( 4)Mn 1 0.00000 8.33952 23. RY*( 5)Mn 1 0.00000 7.50392 24. RY*( 6)Mn 1 0.00000 13.81562 25. RY*( 7)Mn 1 0.00000 9.51357 26. RY*( 8)Mn 1 0.00000 1.02032 27. RY*( 9)Mn 1 0.00000 8.36595 28. RY*( 10)Mn 1 0.00000 7.53511 29. RY*( 11)Mn 1 0.00000 13.82728 30. RY*( 12)Mn 1 0.00000 9.52715 31. RY*( 13)Mn 1 0.00000 1.58853 32. RY*( 14)Mn 1 0.00000 8.33952 33. RY*( 15)Mn 1 0.00000 7.50392 34. RY*( 16)Mn 1 0.00000 13.81562 35. RY*( 17)Mn 1 0.00000 9.51357 36. RY*( 18)Mn 1 0.00000 0.31413 37. RY*( 19)Mn 1 0.00000 1.25947 38. RY*( 20)Mn 1 0.00000 5.29327 39. RY*( 21)Mn 1 0.00000 0.30925 40. RY*( 22)Mn 1 0.00000 1.25035 41. RY*( 23)Mn 1 0.00000 5.27468 42. RY*( 24)Mn 1 0.00000 0.31413 43. RY*( 25)Mn 1 0.00000 1.25947 44. RY*( 26)Mn 1 0.00000 5.29327 45. RY*( 27)Mn 1 0.00000 15.89788 46. RY*( 28)Mn 1 0.00000 0.28027 47. RY*( 29)Mn 1 0.00000 1.21284 48. RY*( 30)Mn 1 0.00000 5.29846 49. RY*( 31)Mn 1 0.00000 0.30259 50. RY*( 32)Mn 1 0.00000 1.23881 51. RY*( 33)Mn 1 0.00000 5.28263 52. RY*( 34)Mn 1 0.00000 2.87862 53. RY*( 35)Mn 1 0.00000 3.41216 54. RY*( 36)Mn 1 0.00000 3.07894 55. RY*( 37)Mn 1 0.00000 3.56933 56. RY*( 38)Mn 1 0.00000 2.99616 57. RY*( 39)Mn 1 0.00000 3.68090 58. RY*( 40)Mn 1 0.00000 2.84166 59. RY*( 41)Mn 1 0.00000 3.34690 60. RY*( 42)Mn 1 0.00000 3.14459 61. RY*( 43)Mn 1 0.00000 3.61715 62. RY*( 44)Mn 1 0.00000 2.61808 63. RY*( 45)Mn 1 0.00000 3.21299 64. RY*( 46)Mn 1 0.00000 7.18041 65. RY*( 47)Mn 1 0.00000 3.72319 ------------------------------- Total Lewis 12.99983 ( 99.9987%) Valence non-Lewis 0.00017 ( 0.0013%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 13.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* 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 -235.37604 2 Mn 1 S Cor( 2S) 1.00000 -27.12964 3 Mn 1 S Cor( 3S) 0.99988 -3.05935 4 Mn 1 S Val( 4S) 0.99944 -0.16982 5 Mn 1 S Ryd( 5S) 0.00000 1.62374 6 Mn 1 S Ryd( 7S) 0.00000 15.94607 7 Mn 1 S Ryd( 6S) 0.00000 7.17875 8 Mn 1 S Ryd(10S) 0.00000 490.02214 9 Mn 1 S Ryd( 9S) 0.00000 212.73418 10 Mn 1 S Ryd( 8S) 0.00000 145.98071 11 Mn 1 px Cor( 2p) 1.00000 -23.21646 12 Mn 1 px Cor( 3p) 0.99994 -1.90502 13 Mn 1 px Val( 4p) 0.00002 0.60610 14 Mn 1 px Ryd( 6p) 0.00000 8.40718 15 Mn 1 px Ryd( 5p) 0.00000 7.51765 16 Mn 1 px Ryd( 8p) 0.00000 13.84499 17 Mn 1 px Ryd( 7p) 0.00000 9.53730 18 Mn 1 py Cor( 2p) 1.00000 -23.23169 19 Mn 1 py Cor( 3p) 0.99999 -1.95942 20 Mn 1 py Val( 4p) 0.00000 0.58492 21 Mn 1 py Ryd( 6p) 0.00000 8.37811 22 Mn 1 py Ryd( 5p) 0.00000 7.50535 23 Mn 1 py Ryd( 8p) 0.00000 13.83079 24 Mn 1 py Ryd( 7p) 0.00000 9.52758 25 Mn 1 pz Cor( 2p) 1.00000 -23.21646 26 Mn 1 pz Cor( 3p) 0.99994 -1.90502 27 Mn 1 pz Val( 4p) 0.00002 0.60610 28 Mn 1 pz Ryd( 6p) 0.00000 8.40718 29 Mn 1 pz Ryd( 5p) 0.00000 7.51765 30 Mn 1 pz Ryd( 8p) 0.00000 13.84499 31 Mn 1 pz Ryd( 7p) 0.00000 9.53730 32 Mn 1 dxy Val( 3d) 0.99778 -0.15435 33 Mn 1 dxy Ryd( 4d) 0.00222 0.31144 34 Mn 1 dxy Ryd( 5d) 0.00000 1.26575 35 Mn 1 dxy Ryd( 6d) 0.00000 5.32204 36 Mn 1 dxz Val( 3d) 0.00000 0.00930 37 Mn 1 dxz Ryd( 4d) 0.00000 0.33753 38 Mn 1 dxz Ryd( 5d) 0.00000 1.29557 39 Mn 1 dxz Ryd( 6d) 0.00000 5.35919 40 Mn 1 dyz Val( 3d) 0.99778 -0.15435 41 Mn 1 dyz Ryd( 4d) 0.00222 0.31144 42 Mn 1 dyz Ryd( 5d) 0.00000 1.26575 43 Mn 1 dyz Ryd( 6d) 0.00000 5.32204 44 Mn 1 dx2y2 Val( 3d) 0.00041 -0.00536 45 Mn 1 dx2y2 Ryd( 4d) 0.00009 0.33430 46 Mn 1 dx2y2 Ryd( 5d) 0.00001 1.29053 47 Mn 1 dx2y2 Ryd( 6d) 0.00000 5.34479 48 Mn 1 dz2 Val( 3d) 0.00014 0.00441 49 Mn 1 dz2 Ryd( 4d) 0.00003 0.33646 50 Mn 1 dz2 Ryd( 5d) 0.00000 1.29389 51 Mn 1 dz2 Ryd( 6d) 0.00000 5.35439 52 Mn 1 f(0) Ryd( 4f) 0.00002 3.21941 53 Mn 1 f(0) Ryd( 5f) 0.00000 3.64696 54 Mn 1 f(C1) Ryd( 4f) 0.00000 3.23205 55 Mn 1 f(C1) Ryd( 5f) 0.00000 3.65360 56 Mn 1 f(S1) Ryd( 4f) 0.00000 3.19496 57 Mn 1 f(S1) Ryd( 5f) 0.00000 3.63200 58 Mn 1 f(C2) Ryd( 4f) 0.00003 3.20930 59 Mn 1 f(C2) Ryd( 5f) 0.00000 3.64164 60 Mn 1 f(S2) Ryd( 4f) 0.00000 3.19397 61 Mn 1 f(S2) Ryd( 5f) 0.00000 3.63037 62 Mn 1 f(C3) Ryd( 4f) 0.00004 3.19667 63 Mn 1 f(C3) Ryd( 5f) 0.00000 3.63500 64 Mn 1 f(S3) Ryd( 4f) 0.00000 3.19561 65 Mn 1 f(S3) Ryd( 5f) 0.00000 3.63308 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 0.50000 8.99975 2.99558 0.00467 12.00000 ======================================================================= * Total * 0.50000 8.99975 2.99558 0.00467 12.00000 Natural Population -------------------------------------------------------- Core 8.99975 ( 99.9972% of 9) Valence 2.99558 ( 99.8527% of 3) Natural Minimal Basis 11.99533 ( 99.9611% of 12) Natural Rydberg Basis 0.00467 ( 0.0389% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 1.00)3d( 2.00) 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 11.99975 0.00025 9 0 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99975 ( 99.997% of 9) Valence Lewis 3.00000 (100.000% of 3) ================== ============================ Total Lewis 11.99975 ( 99.998% of 12) ----------------------------------------------------- Valence non-Lewis 0.00025 ( 0.002% of 12) Rydberg non-Lewis 0.00001 ( 0.000% of 12) ================== ============================ Total non-Lewis 0.00025 ( 0.002% of 12) -------------------------------------------------------- (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. (0.99988) 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. (0.99994) 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. (0.99999) 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. (0.99994) 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( 99.94%)p 0.00( 0.00%)d 0.00( 0.06%) 0.0000 0.0000 -0.0000 0.9997 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0089 -0.0025 -0.0002 -0.0106 -0.0051 -0.0015 -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 0.9989 0.0471 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9989 0.0471 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00012) LP*( 4)Mn 1 s( 0.57%)p 0.00( 0.00%)d99.99( 99.43%) 0.0000 0.0000 -0.0000 0.0151 0.0740 -0.0034 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7893 -0.3093 -0.1634 0.0172 0.4557 -0.1786 -0.0944 0.0099 0.0000 0.0000 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. (0.00006) LP*( 5)Mn 1 s( 0.00%)p 1.00( 25.12%)d 0.00( 0.00%) f 2.98( 74.88%) 15. (0.00006) LP*( 6)Mn 1 s( 0.00%)p 1.00( 25.12%)d 0.00( 0.00%) f 2.98( 74.88%) 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( 59.19%)d 0.00( 0.00%) f 0.69( 40.81%) 20. (0.00000) RY*( 2)Mn 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) f 0.00( 0.01%) 21. (0.00000) RY*( 3)Mn 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) f 0.00( 0.01%) 22. (0.00000) RY*( 4)Mn 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 24. (0.00000) RY*( 6)Mn 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Mn 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Mn 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Mn 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Mn 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Mn 1 s( 0.00%)p 1.00( 52.81%)d 0.00( 0.00%) f 0.89( 47.19%) 30. (0.00000) RY*(12)Mn 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) f 0.00( 0.01%) 31. (0.00000) RY*(13)Mn 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) f 0.00( 0.01%) 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 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 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. (0.00000) RY*(26)Mn 1 s( 99.13%)p 0.00( 0.00%)d 0.01( 0.87%) 45. (0.00000) RY*(27)Mn 1 s( 0.14%)p 0.00( 0.00%)d99.99( 99.86%) 46. (0.00000) RY*(28)Mn 1 s( 0.03%)p 0.00( 0.00%)d99.99( 99.97%) 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( 0.16%)p 0.00( 0.00%)d99.99( 99.84%) 49. (0.00000) RY*(31)Mn 1 s( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 50. (0.00000) RY*(32)Mn 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 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(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 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( 15.71%)d 0.00( 0.00%) f 5.36( 84.29%) 55. (0.00000) RY*(37)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 56. (0.00000) RY*(38)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 57. (0.00000) RY*(39)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 58. (0.00000) RY*(40)Mn 1 s( 0.00%)p 1.00( 22.09%)d 0.00( 0.00%) f 3.53( 77.91%) 59. (0.00000) RY*(41)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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(100.00%) 63. (0.00000) RY*(45)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 64. (0.00000) RY*(46)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 65. (0.00000) RY*(47)Mn 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: 0.25 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 -235.37604 2. CR ( 2)Mn 1 1.00000 -27.12964 3. CR ( 3)Mn 1 0.99988 -3.05935 4. CR ( 4)Mn 1 1.00000 -23.21646 5. CR ( 5)Mn 1 0.99994 -1.90502 6. CR ( 6)Mn 1 1.00000 -23.23169 7. CR ( 7)Mn 1 0.99999 -1.95942 8. CR ( 8)Mn 1 1.00000 -23.21646 9. CR ( 9)Mn 1 0.99994 -1.90502 10. LP ( 1)Mn 1 1.00000 -0.16995 11. LP ( 2)Mn 1 1.00000 -0.15538 12. LP ( 3)Mn 1 1.00000 -0.15538 13. LP*( 4)Mn 1 0.00012 0.17177 14. LP*( 5)Mn 1 0.00006 2.54179 15. LP*( 6)Mn 1 0.00006 2.54179 16. LP*( 7)Mn 1 0.00000 490.02214 17. LP*( 8)Mn 1 0.00000 212.73418 18. LP*( 9)Mn 1 0.00000 145.98071 19. RY*( 1)Mn 1 0.00000 1.67561 20. RY*( 2)Mn 1 0.00000 8.40963 21. RY*( 3)Mn 1 0.00000 7.50143 22. RY*( 4)Mn 1 0.00000 13.84497 23. RY*( 5)Mn 1 0.00000 9.53785 24. RY*( 6)Mn 1 0.00000 0.58492 25. RY*( 7)Mn 1 0.00000 8.37811 26. RY*( 8)Mn 1 0.00000 7.50535 27. RY*( 9)Mn 1 0.00000 13.83079 28. RY*( 10)Mn 1 0.00000 9.52758 29. RY*( 11)Mn 1 0.00000 1.84363 30. RY*( 12)Mn 1 0.00000 8.40963 31. RY*( 13)Mn 1 0.00000 7.50143 32. RY*( 14)Mn 1 0.00000 13.84497 33. RY*( 15)Mn 1 0.00000 9.53785 34. RY*( 16)Mn 1 0.00000 0.31247 35. RY*( 17)Mn 1 0.00000 1.26574 36. RY*( 18)Mn 1 0.00000 5.32204 37. RY*( 19)Mn 1 0.00000 0.00930 38. RY*( 20)Mn 1 0.00000 0.33753 39. RY*( 21)Mn 1 0.00000 1.29557 40. RY*( 22)Mn 1 0.00000 5.35919 41. RY*( 23)Mn 1 0.00000 0.31247 42. RY*( 24)Mn 1 0.00000 1.26574 43. RY*( 25)Mn 1 0.00000 5.32204 44. RY*( 26)Mn 1 0.00000 1.60975 45. RY*( 27)Mn 1 0.00000 0.25556 46. RY*( 28)Mn 1 0.00000 1.19738 47. RY*( 29)Mn 1 0.00000 5.34559 48. RY*( 30)Mn 1 0.00000 0.05082 49. RY*( 31)Mn 1 0.00000 0.32202 50. RY*( 32)Mn 1 0.00000 1.27137 51. RY*( 33)Mn 1 0.00000 5.35466 52. RY*( 34)Mn 1 0.00000 15.94442 53. RY*( 35)Mn 1 0.00000 3.65069 54. RY*( 36)Mn 1 0.00000 2.82069 55. RY*( 37)Mn 1 0.00000 3.65422 56. RY*( 38)Mn 1 0.00000 3.19496 57. RY*( 39)Mn 1 0.00000 3.63200 58. RY*( 40)Mn 1 0.00000 2.65267 59. RY*( 41)Mn 1 0.00000 3.64787 60. RY*( 42)Mn 1 0.00000 3.19397 61. RY*( 43)Mn 1 0.00000 3.63037 62. RY*( 44)Mn 1 0.00000 7.17875 63. RY*( 45)Mn 1 0.00000 3.64434 64. RY*( 46)Mn 1 0.00000 3.19561 65. RY*( 47)Mn 1 0.00000 3.63308 ------------------------------- Total Lewis 11.99975 ( 99.9979%) Valence non-Lewis 0.00025 ( 0.0021%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\UB3LYP\6-311+G(2d,p)\Mn1(2)\BESSELMAN\24-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Mn (doublet)\\0,2\Mn\\Version=ES64L-G16RevC.01\HF=-1150.82792 59\S2=1.758222\S2-1=0.\S2A=0.777554\RMSD=3.709e-09\Dipole=0.,0.,0.\Qua drupole=0.1325823,-0.2651646,0.1325824,0.,0.,0.\PG=OH [O(Mn1)]\\@ The archive entry for this job was punched. YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:06:06 2023.