Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33545/Gau-891937.inp" -scrdir="/scratch/webmo-1704971/33545/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 891938. 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 (sextet) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 6 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(6) 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 15 alpha electrons 10 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) (A1G) Virtual (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) Virtual (T2G) (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 = 2.5000 = 8.7500 S= 2.5000 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. 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. Rare condition: small coef for last iteration: 0.000D+00 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) = -1150.96766945 A.U. after 16 cycles NFock= 16 Conv=0.39D-09 -V/T= 2.0009 = 0.0000 = 0.0000 = 2.5000 = 8.7576 S= 2.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 8.7576, after 8.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) (EG) (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T2G) (T2G) (EG) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) The electronic state is 6-A1G. Alpha occ. eigenvalues -- -235.50685 -27.37373 -23.45496 -23.45496 -23.45496 Alpha occ. eigenvalues -- -3.31864 -2.18443 -2.18443 -2.18443 -0.37377 Alpha occ. eigenvalues -- -0.37377 -0.37377 -0.37377 -0.37377 -0.21678 Alpha virt. eigenvalues -- -0.03970 -0.03970 -0.03970 0.00292 0.13994 Alpha virt. eigenvalues -- 0.15383 0.15383 0.15383 0.19761 0.19761 Alpha virt. eigenvalues -- 0.19761 0.19761 0.19761 1.18194 1.18194 Alpha virt. eigenvalues -- 1.18194 1.18194 1.18194 1.32780 1.32780 Alpha virt. eigenvalues -- 1.32780 1.32780 1.32780 1.32780 1.32780 Alpha virt. eigenvalues -- 1.39232 1.39232 1.39232 2.34668 5.16432 Alpha virt. eigenvalues -- 5.16432 5.16432 5.16432 5.16432 5.16432 Alpha virt. eigenvalues -- 5.16432 5.16746 5.16746 5.16746 5.16746 Alpha virt. eigenvalues -- 5.16746 7.11598 7.11598 7.11598 23.11800 Alpha virt. eigenvalues -- 30.63381 30.63381 30.63381 133.91652 713.19193 Beta occ. eigenvalues -- -235.50717 -27.28748 -23.38419 -23.38419 -23.38419 Beta occ. eigenvalues -- -3.09767 -1.95059 -1.95059 -1.95059 -0.18765 Beta virt. eigenvalues -- -0.07624 -0.07624 -0.07624 -0.07624 -0.07624 Beta virt. eigenvalues -- -0.02946 -0.02946 -0.02946 0.00566 0.15664 Beta virt. eigenvalues -- 0.17417 0.17417 0.17417 0.22630 0.22630 Beta virt. eigenvalues -- 0.22630 0.22630 0.22630 1.27699 1.27699 Beta virt. eigenvalues -- 1.27699 1.27699 1.27699 1.39235 1.39235 Beta virt. eigenvalues -- 1.39235 1.39235 1.39235 1.39235 1.39235 Beta virt. eigenvalues -- 1.47751 1.47751 1.47751 2.46935 5.31730 Beta virt. eigenvalues -- 5.31730 5.31730 5.31730 5.31730 5.34305 Beta virt. eigenvalues -- 5.34305 5.34305 5.34305 5.34305 5.34305 Beta virt. eigenvalues -- 5.34305 7.25985 7.25985 7.25985 23.24360 Beta virt. eigenvalues -- 30.73666 30.73666 30.73666 133.96153 713.20065 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -235.50685 -27.37373 -23.45496 -23.45496 -23.45496 1 1 Mn 1S 0.47279 -0.15832 0.00000 0.00000 0.00000 2 2S 0.40733 -0.23765 0.00000 0.00000 0.00000 3 3S 0.21455 -0.10181 0.00000 0.00000 0.00000 4 4S 0.01529 0.49016 0.00000 0.00000 0.00000 5 5S -0.00261 0.61901 0.00000 0.00000 0.00000 6 6S 0.00072 0.05757 0.00000 0.00000 0.00000 7 7S -0.00033 -0.01243 0.00000 0.00000 0.00000 8 8S 0.00010 0.00326 0.00000 0.00000 0.00000 9 9S -0.00007 -0.00213 0.00000 0.00000 0.00000 10 10S 0.00002 0.00062 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.71567 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.71567 13 11PZ 0.00000 0.00000 0.71567 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.32290 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.32290 16 12PZ 0.00000 0.00000 0.32290 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.07223 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.07223 19 13PZ 0.00000 0.00000 0.07223 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 -0.00629 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 -0.00629 22 14PZ 0.00000 0.00000 -0.00629 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00271 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00271 25 15PZ 0.00000 0.00000 0.00271 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 -0.00073 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 -0.00073 28 16PZ 0.00000 0.00000 -0.00073 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 0.00027 31 17PZ 0.00000 0.00000 0.00027 0.00000 0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 -0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 -0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 -0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 -0.00000 62 23F+2 0.00000 0.00000 -0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 -0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (T2G)--O Eigenvalues -- -3.31864 -2.18443 -2.18443 -2.18443 -0.37377 1 1 Mn 1S 0.06062 0.00000 0.00000 0.00000 0.00000 2 2S 0.09581 0.00000 0.00000 0.00000 0.00000 3 3S 0.04698 0.00000 0.00000 0.00000 0.00000 4 4S -0.29887 0.00000 0.00000 0.00000 0.00000 5 5S -0.49640 0.00000 0.00000 0.00000 0.00000 6 6S 0.68490 0.00000 0.00000 0.00000 0.00000 7 7S 0.57555 0.00000 0.00000 0.00000 0.00000 8 8S 0.01604 0.00000 0.00000 0.00000 0.00000 9 9S -0.00656 0.00000 0.00000 0.00000 0.00000 10 10S 0.00160 0.00000 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 -0.29125 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 -0.29125 0.00000 13 11PZ 0.00000 -0.29125 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 -0.11847 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 -0.11847 0.00000 16 12PZ 0.00000 -0.11847 0.00000 0.00000 0.00000 17 13PX 0.00000 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51 21D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 52 22F 0 -0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 -0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 -0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 -0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 -0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 -0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 -0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 -0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 18D-2 0.19973 37 19D 0 -0.00000 0.20282 38 19D+1 -0.00000 0.00000 0.20282 39 19D-1 0.00000 0.00000 -0.00000 0.20282 40 19D+2 0.00000 -0.00000 -0.00000 0.00000 0.20282 41 19D-2 0.10762 -0.00000 -0.00000 -0.00000 0.00000 42 20D 0 0.00000 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0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 19D-2 0.20282 42 20D 0 0.00000 0.11552 43 20D+1 -0.00000 -0.00000 0.11552 44 20D-1 0.00000 -0.00000 -0.00000 0.11552 45 20D+2 0.00000 0.00000 -0.00000 -0.00000 0.11552 46 20D-2 0.08923 0.00000 -0.00000 0.00000 -0.00000 47 21D 0 -0.00000 0.01446 0.00000 -0.00000 -0.00000 48 21D+1 0.00000 -0.00000 0.01446 -0.00000 -0.00000 49 21D-1 -0.00000 -0.00000 -0.00000 0.01446 -0.00000 50 21D+2 -0.00000 0.00000 -0.00000 0.00000 0.01446 51 21D-2 0.00452 0.00000 0.00000 -0.00000 -0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 20D-2 0.11552 47 21D 0 -0.00000 0.00727 48 21D+1 0.00000 -0.00000 0.00727 49 21D-1 0.00000 -0.00000 -0.00000 0.00727 50 21D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00727 51 21D-2 0.01446 0.00000 0.00000 -0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21D-2 0.00727 52 22F 0 0.00000 0.00000 53 22F+1 0.00000 -0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 -0.00000 0.00000 -0.00000 57 22F+3 0.00000 0.00000 -0.00000 -0.00000 0.00000 58 22F-3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 59 23F 0 0.00000 0.00000 -0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 -0.00000 -0.00000 61 23F-1 0.00000 -0.00000 0.00000 0.00000 -0.00000 62 23F+2 0.00000 0.00000 0.00000 -0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 -0.00000 64 23F+3 0.00000 0.00000 -0.00000 -0.00000 0.00000 65 23F-3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 56 57 58 59 60 56 22F-2 0.00000 57 22F+3 -0.00000 0.00000 58 22F-3 -0.00000 0.00000 0.00000 59 23F 0 -0.00000 0.00000 -0.00000 0.00000 60 23F+1 0.00000 0.00000 -0.00000 0.00000 0.00000 61 23F-1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 62 23F+2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 63 23F-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 64 23F+3 0.00000 0.00000 -0.00000 0.00000 -0.00000 65 23F-3 0.00000 0.00000 0.00000 -0.00000 -0.00000 61 62 63 64 65 61 23F-1 0.00000 62 23F+2 0.00000 0.00000 63 23F-2 -0.00000 -0.00000 0.00000 64 23F+3 -0.00000 -0.00000 0.00000 0.00000 65 23F-3 -0.00000 -0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Mn 1S 0.91402 0.45701 0.45702 -0.00001 2 2S 0.77970 0.38985 0.38985 -0.00000 3 3S 0.27158 0.13589 0.13569 0.00020 4 4S 0.91017 0.45368 0.45649 -0.00280 5 5S 1.07653 0.53907 0.53746 0.00161 6 6S 1.06725 0.54270 0.52455 0.01815 7 7S 0.95711 0.47233 0.48478 -0.01245 8 8S 1.29127 0.71889 0.57238 0.14650 9 9S 0.71142 0.27804 0.43338 -0.15534 10 10S 0.02095 0.01255 0.00841 0.00414 11 11PX 1.46684 0.73281 0.73403 -0.00122 12 11PY 1.46684 0.73281 0.73403 -0.00122 13 11PZ 1.46684 0.73281 0.73403 -0.00122 14 12PX 0.49928 0.24978 0.24950 0.00028 15 12PY 0.49928 0.24978 0.24950 0.00028 16 12PZ 0.49928 0.24978 0.24950 0.00028 17 13PX 0.54528 0.27548 0.26980 0.00568 18 13PY 0.54528 0.27548 0.26980 0.00568 19 13PZ 0.54528 0.27548 0.26980 0.00568 20 14PX 1.04445 0.52749 0.51696 0.01053 21 14PY 1.04445 0.52749 0.51696 0.01053 22 14PZ 1.04445 0.52749 0.51696 0.01053 23 15PX 0.43811 0.21209 0.22602 -0.01394 24 15PY 0.43811 0.21209 0.22602 -0.01394 25 15PZ 0.43811 0.21209 0.22602 -0.01394 26 16PX 0.00630 0.00243 0.00387 -0.00145 27 16PY 0.00630 0.00243 0.00387 -0.00145 28 16PZ 0.00630 0.00243 0.00387 -0.00145 29 17PX -0.00025 -0.00007 -0.00018 0.00012 30 17PY -0.00025 -0.00007 -0.00018 0.00012 31 17PZ -0.00025 -0.00007 -0.00018 0.00012 32 18D 0 0.32886 0.32886 0.00000 0.32886 33 18D+1 0.32886 0.32886 0.00000 0.32886 34 18D-1 0.32886 0.32886 0.00000 0.32886 35 18D+2 0.32886 0.32886 0.00000 0.32886 36 18D-2 0.32886 0.32886 0.00000 0.32886 37 19D 0 0.40418 0.40418 0.00000 0.40418 38 19D+1 0.40418 0.40418 0.00000 0.40418 39 19D-1 0.40418 0.40418 0.00000 0.40418 40 19D+2 0.40418 0.40418 0.00000 0.40418 41 19D-2 0.40418 0.40418 0.00000 0.40418 42 20D 0 0.24003 0.24003 0.00000 0.24003 43 20D+1 0.24003 0.24003 0.00000 0.24003 44 20D-1 0.24003 0.24003 0.00000 0.24003 45 20D+2 0.24003 0.24003 0.00000 0.24003 46 20D-2 0.24003 0.24003 0.00000 0.24003 47 21D 0 0.02693 0.02693 0.00000 0.02693 48 21D+1 0.02693 0.02693 0.00000 0.02693 49 21D-1 0.02693 0.02693 0.00000 0.02693 50 21D+2 0.02693 0.02693 0.00000 0.02693 51 21D-2 0.02693 0.02693 0.00000 0.02693 52 22F 0 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 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 5.000000 Mulliken charges and spin densities: 1 2 1 Mn 0.000000 5.000000 Sum of Mulliken charges = 0.00000 5.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Mn 0.000000 5.000000 Electronic spatial extent (au): = 41.0245 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= -18.3931 YY= -18.3931 ZZ= -18.3931 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.2716 YYYY= -41.2716 ZZZZ= -41.2716 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -13.7572 XXZZ= -13.7572 YYZZ= -13.7572 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-2.734988610232D+03 KE= 1.149923100456D+03 Symmetry AG KE= 7.479156880771D+02 Symmetry B1G KE= 6.376167844781D+00 Symmetry B2G KE= 6.376167844781D+00 Symmetry B3G KE= 6.376167844781D+00 Symmetry AU KE= 5.413717335238D-53 Symmetry B1U KE= 1.276263029481D+02 Symmetry B2U KE= 1.276263029481D+02 Symmetry B3U KE= 1.276263029481D+02 Symmetry AG SP= 2.000000000000D+00 Symmetry B1G SP= 1.000000000000D+00 Symmetry B2G SP= 1.000000000000D+00 Symmetry B3G SP= 1.000000000000D+00 Symmetry AU SP= 4.888598985447D-54 Symmetry B1U SP=-4.298854158588D-15 Symmetry B2U SP=-4.141235492810D-15 Symmetry B3U SP=-4.215631633356D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -235.506854 300.538478 2 (A1G)--O -27.373734 54.370453 3 (T1U)--O -23.454962 53.498963 4 (T1U)--O -23.454962 53.498963 5 (T1U)--O -23.454962 53.498963 6 (A1G)--O -3.318644 11.669888 7 (T1U)--O -2.184430 10.317548 8 (T1U)--O -2.184430 10.317548 9 (T1U)--O -2.184430 10.317548 10 (T2G)--O -0.373773 6.376168 11 (T2G)--O -0.373773 6.376168 12 (T2G)--O -0.373773 6.376168 13 (EG)--O -0.373773 6.376168 14 (EG)--O -0.373773 6.376168 15 (A1G)--O -0.216782 1.065422 16 (T1U)--V -0.039700 0.493614 17 (T1U)--V -0.039700 0.493614 18 (T1U)--V -0.039700 0.493614 19 (A1G)--V 0.002920 0.129816 20 (A1G)--V 0.139944 0.851274 21 (T1U)--V 0.153829 0.980459 22 (T1U)--V 0.153829 0.980459 23 (T1U)--V 0.153829 0.980459 24 (T2G)--V 0.197606 0.962247 25 (EG)--V 0.197606 0.962247 26 (T2G)--V 0.197606 0.962247 27 (T2G)--V 0.197606 0.962247 28 (EG)--V 0.197606 0.962247 29 (T2G)--V 1.181938 4.654784 30 (T2G)--V 1.181938 4.654784 31 (T2G)--V 1.181938 4.654784 32 (EG)--V 1.181938 4.654784 33 (EG)--V 1.181938 4.654784 34 V 1.327804 2.198212 35 V 1.327804 2.198212 36 V 1.327804 2.198212 37 (A2U)--V 1.327804 2.198212 38 V 1.327804 2.198212 39 V 1.327804 2.198212 40 V 1.327804 2.198212 41 (T1U)--V 1.392325 6.194953 42 (T1U)--V 1.392325 6.194953 43 (T1U)--V 1.392325 6.194953 44 (A1G)--V 2.346684 12.425600 45 V 5.164324 9.204525 46 V 5.164324 9.204525 47 V 5.164324 9.204525 48 (A2U)--V 5.164324 9.204525 49 V 5.164324 9.204525 50 V 5.164324 9.204525 51 V 5.164324 9.204525 52 (T2G)--V 5.167461 16.899133 53 (T2G)--V 5.167461 16.899133 54 (T2G)--V 5.167461 16.899133 55 (EG)--V 5.167461 16.899133 56 (EG)--V 5.167461 16.899133 57 (T1U)--V 7.115980 22.414956 58 (T1U)--V 7.115980 22.414956 59 (T1U)--V 7.115980 22.414956 60 (A1G)--V 23.118003 79.889302 61 (T1U)--V 30.633812 92.746414 62 (T1U)--V 30.633812 92.746414 63 (T1U)--V 30.633812 92.746414 64 (A1G)--V 133.916524 313.936705 65 (A1G)--V 713.191933 1448.789332 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -235.507171 300.540476 2 (A1G)--O -27.287480 54.604986 3 (T1U)--O -23.384188 53.724995 4 (T1U)--O -23.384188 53.724995 5 (T1U)--O -23.384188 53.724995 6 (A1G)--O -3.097666 11.495160 7 (T1U)--O -1.950592 10.084796 8 (T1U)--O -1.950592 10.084796 9 (T1U)--O -1.950592 10.084796 10 (A1G)--O -0.187654 0.878489 11 (T2G)--V -0.076241 5.035328 12 (T2G)--V -0.076241 5.035328 13 (EG)--V -0.076241 5.035328 14 (T2G)--V -0.076241 5.035328 15 (EG)--V -0.076241 5.035328 16 (T1U)--V -0.029463 0.397067 17 (T1U)--V -0.029463 0.397067 18 (T1U)--V -0.029463 0.397067 19 (A1G)--V 0.005659 0.129366 20 (A1G)--V 0.156643 0.941157 21 (T1U)--V 0.174173 1.004071 22 (T1U)--V 0.174173 1.004071 23 (T1U)--V 0.174173 1.004071 24 (T2G)--V 0.226303 1.672544 25 (T2G)--V 0.226303 1.672544 26 (T2G)--V 0.226303 1.672544 27 (EG)--V 0.226303 1.672544 28 (EG)--V 0.226303 1.672544 29 (T2G)--V 1.276985 5.114983 30 (T2G)--V 1.276985 5.114983 31 (T2G)--V 1.276985 5.114983 32 (EG)--V 1.276985 5.114983 33 (EG)--V 1.276985 5.114983 34 V 1.392350 2.182034 35 V 1.392350 2.182034 36 V 1.392350 2.182034 37 (A2U)--V 1.392350 2.182034 38 V 1.392350 2.182034 39 V 1.392350 2.182034 40 V 1.392350 2.182034 41 (T1U)--V 1.477509 6.310275 42 (T1U)--V 1.477509 6.310275 43 (T1U)--V 1.477509 6.310275 44 (A1G)--V 2.469353 12.583979 45 (T2G)--V 5.317304 17.069476 46 (T2G)--V 5.317304 17.069476 47 (T2G)--V 5.317304 17.069476 48 (EG)--V 5.317304 17.069476 49 (EG)--V 5.317304 17.069476 50 V 5.343050 9.220702 51 V 5.343050 9.220702 52 V 5.343050 9.220702 53 (A2U)--V 5.343050 9.220702 54 V 5.343050 9.220702 55 V 5.343050 9.220702 56 V 5.343050 9.220702 57 (T1U)--V 7.259854 22.491582 58 (T1U)--V 7.259854 22.491582 59 (T1U)--V 7.259854 22.491582 60 (A1G)--V 23.243601 79.830199 61 (T1U)--V 30.736660 92.634120 62 (T1U)--V 30.736660 92.634120 63 (T1U)--V 30.736660 92.634120 64 (A1G)--V 133.961533 313.882740 65 (A1G)--V 713.200650 1448.779718 Total kinetic energy from orbitals= 1.149923100456D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Mn(55) -0.12101 -26.75160 -9.54564 -8.92337 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.000000 -------------------------------------------------------- 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 -0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 1 Mn(55) Bbb 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 -0.0000 1.0000 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 (sextet) 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) 1.99999 4 Mn 1 S Val( 4S) 1.99646 5 Mn 1 S Ryd( 5S) 0.00354 6 Mn 1 S Ryd( 6S) 0.00001 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) 1.99992 13 Mn 1 px Val( 4p) 0.00008 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) 1.99992 20 Mn 1 py Val( 4p) 0.00008 21 Mn 1 py Ryd( 5p) 0.00000 22 Mn 1 py Ryd( 8p) 0.00000 23 Mn 1 py Ryd( 6p) 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) 0.00008 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) 1.00000 33 Mn 1 dxy Ryd( 6d) 0.00000 34 Mn 1 dxy Ryd( 5d) 0.00000 35 Mn 1 dxy Ryd( 4d) 0.00000 36 Mn 1 dxz Val( 3d) 1.00000 37 Mn 1 dxz Ryd( 6d) 0.00000 38 Mn 1 dxz Ryd( 5d) 0.00000 39 Mn 1 dxz Ryd( 4d) 0.00000 40 Mn 1 dyz Val( 3d) 1.00000 41 Mn 1 dyz Ryd( 6d) 0.00000 42 Mn 1 dyz Ryd( 5d) 0.00000 43 Mn 1 dyz Ryd( 4d) 0.00000 44 Mn 1 dx2y2 Val( 3d) 1.00000 45 Mn 1 dx2y2 Ryd( 6d) 0.00000 46 Mn 1 dx2y2 Ryd( 5d) 0.00000 47 Mn 1 dx2y2 Ryd( 4d) 0.00000 48 Mn 1 dz2 Val( 3d) 1.00000 49 Mn 1 dz2 Ryd( 6d) 0.00000 50 Mn 1 dz2 Ryd( 5d) 0.00000 51 Mn 1 dz2 Ryd( 4d) 0.00000 52 Mn 1 f(0) Ryd( 5f) 0.00000 53 Mn 1 f(0) Ryd( 4f) 0.00000 54 Mn 1 f(C1) Ryd( 5f) 0.00000 55 Mn 1 f(C1) Ryd( 4f) 0.00000 56 Mn 1 f(S1) Ryd( 5f) 0.00000 57 Mn 1 f(S1) Ryd( 4f) 0.00000 58 Mn 1 f(C2) Ryd( 5f) 0.00000 59 Mn 1 f(C2) Ryd( 4f) 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( 5f) 0.00000 63 Mn 1 f(C3) Ryd( 4f) 0.00000 64 Mn 1 f(S3) Ryd( 5f) 0.00000 65 Mn 1 f(S3) Ryd( 4f) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mn 1 0.00000 17.99974 6.99672 0.00355 25.00000 ======================================================================= * Total * 0.00000 17.99974 6.99672 0.00355 25.00000 Natural Population -------------------------------------------------------- Core 17.99974 ( 99.9985% of 18) Valence 6.99672 ( 99.9531% of 7) Natural Minimal Basis 24.99645 ( 99.9858% of 25) Natural Rydberg Basis 0.00355 ( 0.0142% of 25) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 2.00)3d( 5.00) *************************************************** ******* 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 -235.50658 2 Mn 1 S Cor( 2S) 1.00000 -25.56707 3 Mn 1 S Cor( 3S) 1.00000 -5.11683 4 Mn 1 S Val( 4S) 0.99823 -0.22484 5 Mn 1 S Ryd( 5S) 0.00177 0.14344 6 Mn 1 S Ryd( 7S) 0.00000 2.83335 7 Mn 1 S Ryd( 8S) 0.00000 22.06513 8 Mn 1 S Ryd( 6S) 0.00000 2.31149 9 Mn 1 S Ryd(10S) 0.00000 649.20063 10 Mn 1 S Ryd( 9S) 0.00000 196.16128 11 Mn 1 px Cor( 2p) 1.00000 -23.30624 12 Mn 1 px Cor( 3p) 0.99996 -2.33300 13 Mn 1 px Val( 5p) 0.00004 0.71425 14 Mn 1 px Ryd( 7p) 0.00000 10.96424 15 Mn 1 px Ryd( 4p) 0.00000 0.54003 16 Mn 1 px Ryd( 6p) 0.00000 9.92153 17 Mn 1 px Ryd( 8p) 0.00000 17.11604 18 Mn 1 py Cor( 2p) 1.00000 -23.30624 19 Mn 1 py Cor( 3p) 0.99996 -2.33300 20 Mn 1 py Val( 5p) 0.00004 0.71425 21 Mn 1 py Ryd( 7p) 0.00000 10.96424 22 Mn 1 py Ryd( 4p) 0.00000 0.54003 23 Mn 1 py Ryd( 6p) 0.00000 9.92153 24 Mn 1 py Ryd( 8p) 0.00000 17.11604 25 Mn 1 pz Cor( 2p) 1.00000 -23.30624 26 Mn 1 pz Cor( 3p) 0.99996 -2.33300 27 Mn 1 pz Val( 5p) 0.00004 0.71425 28 Mn 1 pz Ryd( 7p) 0.00000 10.96424 29 Mn 1 pz Ryd( 4p) 0.00000 0.54003 30 Mn 1 pz Ryd( 6p) 0.00000 9.92153 31 Mn 1 pz Ryd( 8p) 0.00000 17.11604 32 Mn 1 dxy Val( 3d) 1.00000 -0.37377 33 Mn 1 dxy Ryd( 6d) 0.00000 5.03708 34 Mn 1 dxy Ryd( 5d) 0.00000 1.28638 35 Mn 1 dxy Ryd( 4d) 0.00000 0.22354 36 Mn 1 dxz Val( 3d) 1.00000 -0.37377 37 Mn 1 dxz Ryd( 6d) 0.00000 5.03708 38 Mn 1 dxz Ryd( 5d) 0.00000 1.28638 39 Mn 1 dxz Ryd( 4d) 0.00000 0.22354 40 Mn 1 dyz Val( 3d) 1.00000 -0.37377 41 Mn 1 dyz Ryd( 6d) 0.00000 5.03708 42 Mn 1 dyz Ryd( 5d) 0.00000 1.28638 43 Mn 1 dyz Ryd( 4d) 0.00000 0.22354 44 Mn 1 dx2y2 Val( 3d) 1.00000 -0.37377 45 Mn 1 dx2y2 Ryd( 6d) 0.00000 5.03708 46 Mn 1 dx2y2 Ryd( 5d) 0.00000 1.28638 47 Mn 1 dx2y2 Ryd( 4d) 0.00000 0.22354 48 Mn 1 dz2 Val( 3d) 1.00000 -0.37377 49 Mn 1 dz2 Ryd( 6d) 0.00000 5.03708 50 Mn 1 dz2 Ryd( 5d) 0.00000 1.28638 51 Mn 1 dz2 Ryd( 4d) 0.00000 0.22354 52 Mn 1 f(0) Ryd( 4f) 0.00000 2.97596 53 Mn 1 f(0) Ryd( 5f) 0.00000 3.51617 54 Mn 1 f(C1) Ryd( 4f) 0.00000 2.97596 55 Mn 1 f(C1) Ryd( 5f) 0.00000 3.51617 56 Mn 1 f(S1) Ryd( 4f) 0.00000 2.97596 57 Mn 1 f(S1) Ryd( 5f) 0.00000 3.51617 58 Mn 1 f(C2) Ryd( 4f) 0.00000 2.97596 59 Mn 1 f(C2) Ryd( 5f) 0.00000 3.51617 60 Mn 1 f(S2) Ryd( 4f) 0.00000 2.97596 61 Mn 1 f(S2) Ryd( 5f) 0.00000 3.51617 62 Mn 1 f(C3) Ryd( 4f) 0.00000 2.97596 63 Mn 1 f(C3) Ryd( 5f) 0.00000 3.51617 64 Mn 1 f(S3) Ryd( 4f) 0.00000 2.97596 65 Mn 1 f(S3) Ryd( 5f) 0.00000 3.51617 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 -2.50000 8.99987 5.99836 0.00177 15.00000 ======================================================================= * Total * -2.50000 8.99987 5.99836 0.00177 15.00000 Natural Population -------------------------------------------------------- Core 8.99987 ( 99.9985% of 9) Valence 5.99836 ( 99.9726% of 6) Natural Minimal Basis 14.99823 ( 99.9882% of 15) Natural Rydberg Basis 0.00177 ( 0.0118% of 15) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 1.00)3d( 5.00) 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 14.99987 0.00013 9 0 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99987 ( 99.999% of 9) Valence Lewis 6.00000 (100.000% of 6) ================== ============================ Total Lewis 14.99987 ( 99.999% of 15) ----------------------------------------------------- Valence non-Lewis 0.00013 ( 0.001% of 15) Rydberg non-Lewis 0.00001 ( 0.000% of 15) ================== ============================ Total non-Lewis 0.00013 ( 0.001% of 15) -------------------------------------------------------- (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. (1.00000) 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. (0.99996) 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. (0.99996) 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%) 0.0000 0.0000 0.0000 0.9991 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 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 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 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 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 14. (1.00000) LP ( 5)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 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 15. (1.00000) LP ( 6)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 0.0000 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 16. (0.00004) LP*( 7)Mn 1 s( 0.00%)p 1.00(100.00%) 17. (0.00004) LP*( 8)Mn 1 s( 0.00%)p 1.00(100.00%) 18. (0.00004) LP*( 9)Mn 1 s( 0.00%)p 1.00(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(100.00%) 22. (0.00000) RY*( 4)Mn 1 s(100.00%) 23. (0.00000) RY*( 5)Mn 1 s( 0.00%)p 1.00(100.00%) 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(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(100.00%) 30. (0.00000) RY*(12)Mn 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Mn 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Mn 1 s(100.00%) 33. (0.00000) RY*(15)Mn 1 s( 0.00%)p 1.00(100.00%) 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%) 36. (0.00000) RY*(18)Mn 1 s( 0.00%)p 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( 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 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(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 -235.50658 2. CR ( 2)Mn 1 1.00000 -25.56707 3. CR ( 3)Mn 1 1.00000 -5.11683 4. CR ( 4)Mn 1 1.00000 -23.30624 5. CR ( 5)Mn 1 0.99996 -2.33300 6. CR ( 6)Mn 1 1.00000 -23.30624 7. CR ( 7)Mn 1 0.99996 -2.33300 8. CR ( 8)Mn 1 1.00000 -23.30624 9. CR ( 9)Mn 1 0.99996 -2.33300 10. LP ( 1)Mn 1 1.00000 -0.22550 11. LP ( 2)Mn 1 1.00000 -0.37377 12. LP ( 3)Mn 1 1.00000 -0.37377 13. LP ( 4)Mn 1 1.00000 -0.37377 14. LP ( 5)Mn 1 1.00000 -0.37377 15. LP ( 6)Mn 1 1.00000 -0.37377 16. LP*( 7)Mn 1 0.00004 0.71425 17. LP*( 8)Mn 1 0.00004 0.71425 18. LP*( 9)Mn 1 0.00004 0.71425 19. RY*( 1)Mn 1 0.00000 2.31149 20. RY*( 2)Mn 1 0.00000 649.20063 21. RY*( 3)Mn 1 0.00000 196.16128 22. RY*( 4)Mn 1 0.00000 0.14410 23. RY*( 5)Mn 1 0.00000 10.96424 24. RY*( 6)Mn 1 0.00000 0.54003 25. RY*( 7)Mn 1 0.00000 9.92153 26. RY*( 8)Mn 1 0.00000 17.11604 27. RY*( 9)Mn 1 0.00000 2.83335 28. RY*( 10)Mn 1 0.00000 10.96424 29. RY*( 11)Mn 1 0.00000 0.54003 30. RY*( 12)Mn 1 0.00000 9.92153 31. RY*( 13)Mn 1 0.00000 17.11604 32. RY*( 14)Mn 1 0.00000 22.06513 33. RY*( 15)Mn 1 0.00000 10.96424 34. RY*( 16)Mn 1 0.00000 0.54003 35. RY*( 17)Mn 1 0.00000 9.92153 36. RY*( 18)Mn 1 0.00000 17.11604 37. RY*( 19)Mn 1 0.00000 5.03708 38. RY*( 20)Mn 1 0.00000 1.28638 39. RY*( 21)Mn 1 0.00000 0.22354 40. RY*( 22)Mn 1 0.00000 5.03708 41. RY*( 23)Mn 1 0.00000 1.28638 42. RY*( 24)Mn 1 0.00000 0.22354 43. RY*( 25)Mn 1 0.00000 5.03708 44. RY*( 26)Mn 1 0.00000 1.28638 45. RY*( 27)Mn 1 0.00000 0.22354 46. RY*( 28)Mn 1 0.00000 5.03708 47. RY*( 29)Mn 1 0.00000 1.28638 48. RY*( 30)Mn 1 0.00000 0.22354 49. RY*( 31)Mn 1 0.00000 5.03708 50. RY*( 32)Mn 1 0.00000 1.28638 51. RY*( 33)Mn 1 0.00000 0.22354 52. RY*( 34)Mn 1 0.00000 2.97596 53. RY*( 35)Mn 1 0.00000 3.51617 54. RY*( 36)Mn 1 0.00000 2.97596 55. RY*( 37)Mn 1 0.00000 3.51617 56. RY*( 38)Mn 1 0.00000 2.97596 57. RY*( 39)Mn 1 0.00000 3.51617 58. RY*( 40)Mn 1 0.00000 2.97596 59. RY*( 41)Mn 1 0.00000 3.51617 60. RY*( 42)Mn 1 0.00000 2.97596 61. RY*( 43)Mn 1 0.00000 3.51617 62. RY*( 44)Mn 1 0.00000 2.97596 63. RY*( 45)Mn 1 0.00000 3.51617 64. RY*( 46)Mn 1 0.00000 2.97596 65. RY*( 47)Mn 1 0.00000 3.51617 ------------------------------- Total Lewis 14.99987 ( 99.9991%) Valence non-Lewis 0.00013 ( 0.0008%) Rydberg non-Lewis 0.00001 ( 0.0000%) ------------------------------- Total unit 1 15.00000 (100.0000%) Charge unit 1 -2.50000 *************************************************** ******* 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 -235.50689 2 Mn 1 S Cor( 2S) 1.00000 -25.49783 3 Mn 1 S Cor( 3S) 1.00000 -4.88075 4 Mn 1 S Val( 4S) 0.99823 -0.19381 5 Mn 1 S Ryd( 5S) 0.00177 0.17421 6 Mn 1 S Ryd( 7S) 0.00000 2.93849 7 Mn 1 S Ryd( 8S) 0.00000 22.19076 8 Mn 1 S Ryd( 6S) 0.00000 2.31638 9 Mn 1 S Ryd(10S) 0.00000 649.22484 10 Mn 1 S Ryd( 9S) 0.00000 196.19207 11 Mn 1 px Cor( 2p) 1.00000 -23.24348 12 Mn 1 px Cor( 3p) 0.99996 -2.09116 13 Mn 1 px Val( 5p) 0.00004 0.81002 14 Mn 1 px Ryd( 7p) 0.00000 11.09498 15 Mn 1 px Ryd( 4p) 0.00000 0.54289 16 Mn 1 px Ryd( 6p) 0.00000 9.96949 17 Mn 1 px Ryd( 8p) 0.00000 17.20120 18 Mn 1 py Cor( 2p) 1.00000 -23.24348 19 Mn 1 py Cor( 3p) 0.99996 -2.09116 20 Mn 1 py Val( 5p) 0.00004 0.81002 21 Mn 1 py Ryd( 7p) 0.00000 11.09498 22 Mn 1 py Ryd( 4p) 0.00000 0.54289 23 Mn 1 py Ryd( 6p) 0.00000 9.96949 24 Mn 1 py Ryd( 8p) 0.00000 17.20120 25 Mn 1 pz Cor( 2p) 1.00000 -23.24348 26 Mn 1 pz Cor( 3p) 0.99996 -2.09116 27 Mn 1 pz Val( 5p) 0.00004 0.81002 28 Mn 1 pz Ryd( 7p) 0.00000 11.09498 29 Mn 1 pz Ryd( 4p) 0.00000 0.54289 30 Mn 1 pz Ryd( 6p) 0.00000 9.96949 31 Mn 1 pz Ryd( 8p) 0.00000 17.20120 32 Mn 1 dxy Val( 3d) 0.00000 -0.05995 33 Mn 1 dxy Ryd( 6d) 0.00000 5.16677 34 Mn 1 dxy Ryd( 5d) 0.00000 1.38221 35 Mn 1 dxy Ryd( 4d) 0.00000 0.25532 36 Mn 1 dxz Val( 3d) 0.00000 -0.05995 37 Mn 1 dxz Ryd( 6d) 0.00000 5.16677 38 Mn 1 dxz Ryd( 5d) 0.00000 1.38221 39 Mn 1 dxz Ryd( 4d) 0.00000 0.25532 40 Mn 1 dyz Val( 3d) 0.00000 -0.05995 41 Mn 1 dyz Ryd( 6d) 0.00000 5.16677 42 Mn 1 dyz Ryd( 5d) 0.00000 1.38221 43 Mn 1 dyz Ryd( 4d) 0.00000 0.25532 44 Mn 1 dx2y2 Val( 3d) 0.00000 -0.05995 45 Mn 1 dx2y2 Ryd( 6d) 0.00000 5.16677 46 Mn 1 dx2y2 Ryd( 5d) 0.00000 1.38221 47 Mn 1 dx2y2 Ryd( 4d) 0.00000 0.25532 48 Mn 1 dz2 Val( 3d) 0.00000 -0.05995 49 Mn 1 dz2 Ryd( 6d) 0.00000 5.16677 50 Mn 1 dz2 Ryd( 5d) 0.00000 1.38221 51 Mn 1 dz2 Ryd( 4d) 0.00000 0.25532 52 Mn 1 f(0) Ryd( 4f) 0.00000 3.04355 53 Mn 1 f(0) Ryd( 5f) 0.00000 3.69185 54 Mn 1 f(C1) Ryd( 4f) 0.00000 3.04355 55 Mn 1 f(C1) Ryd( 5f) 0.00000 3.69185 56 Mn 1 f(S1) Ryd( 4f) 0.00000 3.04355 57 Mn 1 f(S1) Ryd( 5f) 0.00000 3.69185 58 Mn 1 f(C2) Ryd( 4f) 0.00000 3.04355 59 Mn 1 f(C2) Ryd( 5f) 0.00000 3.69185 60 Mn 1 f(S2) Ryd( 4f) 0.00000 3.04355 61 Mn 1 f(S2) Ryd( 5f) 0.00000 3.69185 62 Mn 1 f(C3) Ryd( 4f) 0.00000 3.04355 63 Mn 1 f(C3) Ryd( 5f) 0.00000 3.69185 64 Mn 1 f(S3) Ryd( 4f) 0.00000 3.04355 65 Mn 1 f(S3) Ryd( 5f) 0.00000 3.69185 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 2.50000 8.99987 0.99836 0.00177 10.00000 ======================================================================= * Total * 2.50000 8.99987 0.99836 0.00177 10.00000 Natural Population -------------------------------------------------------- Core 8.99987 ( 99.9985% of 9) Valence 0.99836 ( 99.8358% of 1) Natural Minimal Basis 9.99823 ( 99.9823% of 10) Natural Rydberg Basis 0.00177 ( 0.0177% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 1.00) 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 9.99987 0.00013 9 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99987 ( 99.999% of 9) Valence Lewis 1.00000 (100.000% of 1) ================== ============================ Total Lewis 9.99987 ( 99.999% of 10) ----------------------------------------------------- Valence non-Lewis 0.00013 ( 0.001% of 10) Rydberg non-Lewis 0.00001 ( 0.000% of 10) ================== ============================ Total non-Lewis 0.00013 ( 0.001% of 10) -------------------------------------------------------- (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. (1.00000) 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. (0.99996) 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. (0.99996) 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%) 0.0000 0.0000 0.0000 0.9991 -0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (0.00004) LP*( 2)Mn 1 s( 0.00%)p 1.00(100.00%) 12. (0.00004) LP*( 3)Mn 1 s( 0.00%)p 1.00(100.00%) 13. (0.00004) LP*( 4)Mn 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) LP*( 5)Mn 1 s(100.00%) 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( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 1)Mn 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 2)Mn 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 3)Mn 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 4)Mn 1 s(100.00%) 23. (0.00000) RY*( 5)Mn 1 s( 0.00%)p 1.00(100.00%) 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(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(100.00%) 30. (0.00000) RY*(12)Mn 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Mn 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Mn 1 s( 0.00%)p 0.00( 0.00%)d 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. (0.00000) 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( 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 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(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 -235.50689 2. CR ( 2)Mn 1 1.00000 -25.49783 3. CR ( 3)Mn 1 1.00000 -4.88075 4. CR ( 4)Mn 1 1.00000 -23.24348 5. CR ( 5)Mn 1 0.99996 -2.09116 6. CR ( 6)Mn 1 1.00000 -23.24348 7. CR ( 7)Mn 1 0.99996 -2.09116 8. CR ( 8)Mn 1 1.00000 -23.24348 9. CR ( 9)Mn 1 0.99996 -2.09116 10. LP ( 1)Mn 1 1.00000 -0.19447 11. LP*( 2)Mn 1 0.00004 0.81002 12. LP*( 3)Mn 1 0.00004 0.81002 13. LP*( 4)Mn 1 0.00004 0.81002 14. LP*( 5)Mn 1 0.00000 2.31638 15. LP*( 6)Mn 1 0.00000 649.22484 16. LP*( 7)Mn 1 0.00000 196.19207 17. LP*( 8)Mn 1 0.00000 0.17486 18. LP*( 9)Mn 1 0.00000 11.09498 19. RY*( 1)Mn 1 0.00000 0.54289 20. RY*( 2)Mn 1 0.00000 9.96949 21. RY*( 3)Mn 1 0.00000 17.20120 22. RY*( 4)Mn 1 0.00000 2.93849 23. RY*( 5)Mn 1 0.00000 11.09498 24. RY*( 6)Mn 1 0.00000 0.54289 25. RY*( 7)Mn 1 0.00000 9.96949 26. RY*( 8)Mn 1 0.00000 17.20120 27. RY*( 9)Mn 1 0.00000 22.19076 28. RY*( 10)Mn 1 0.00000 11.09498 29. RY*( 11)Mn 1 0.00000 0.54289 30. RY*( 12)Mn 1 0.00000 9.96949 31. RY*( 13)Mn 1 0.00000 17.20120 32. RY*( 14)Mn 1 0.00000 -0.05995 33. RY*( 15)Mn 1 0.00000 5.16677 34. RY*( 16)Mn 1 0.00000 1.38221 35. RY*( 17)Mn 1 0.00000 0.25532 36. RY*( 18)Mn 1 0.00000 -0.05995 37. RY*( 19)Mn 1 0.00000 5.16677 38. RY*( 20)Mn 1 0.00000 1.38221 39. RY*( 21)Mn 1 0.00000 0.25532 40. RY*( 22)Mn 1 0.00000 -0.05995 41. RY*( 23)Mn 1 0.00000 5.16677 42. RY*( 24)Mn 1 0.00000 1.38221 43. RY*( 25)Mn 1 0.00000 0.25532 44. RY*( 26)Mn 1 0.00000 -0.05995 45. RY*( 27)Mn 1 0.00000 5.16677 46. RY*( 28)Mn 1 0.00000 1.38221 47. RY*( 29)Mn 1 0.00000 0.25532 48. RY*( 30)Mn 1 0.00000 -0.05995 49. RY*( 31)Mn 1 0.00000 5.16677 50. RY*( 32)Mn 1 0.00000 1.38221 51. RY*( 33)Mn 1 0.00000 0.25532 52. RY*( 34)Mn 1 0.00000 3.04355 53. RY*( 35)Mn 1 0.00000 3.69185 54. RY*( 36)Mn 1 0.00000 3.04355 55. RY*( 37)Mn 1 0.00000 3.69185 56. RY*( 38)Mn 1 0.00000 3.04355 57. RY*( 39)Mn 1 0.00000 3.69185 58. RY*( 40)Mn 1 0.00000 3.04355 59. RY*( 41)Mn 1 0.00000 3.69185 60. RY*( 42)Mn 1 0.00000 3.04355 61. RY*( 43)Mn 1 0.00000 3.69185 62. RY*( 44)Mn 1 0.00000 3.04355 63. RY*( 45)Mn 1 0.00000 3.69185 64. RY*( 46)Mn 1 0.00000 3.04355 65. RY*( 47)Mn 1 0.00000 3.69185 ------------------------------- Total Lewis 9.99987 ( 99.9987%) Valence non-Lewis 0.00013 ( 0.0013%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 2.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\UB3LYP\6-311+G(2d,p)\Mn1(6)\BESSELMAN\24-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Mn (sextet)\\0,6\Mn\\Version=ES64L-G16RevC.01\State=6-A1G\HF= -1150.9676695\S2=8.757591\S2-1=0.\S2A=8.750003\RMSD=3.926e-10\Dipole=0 .,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(Mn1)]\\@ The archive entry for this job was punched. IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:10:57 2023.