Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33549/Gau-892210.inp" -scrdir="/scratch/webmo-1704971/33549/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 892211. 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; ------------ Co (doublet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Co Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 27 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Co(2) Framework group OH[O(Co)] 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 27 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 0.2709910000D+06 0.6356283010D-03 0.3973480000D+05 0.4962001576D-02 0.9057460000D+04 0.2538412376D-01 0.2598210000D+04 0.9942456877D-01 0.8682000000D+03 0.3008367236D+00 0.3234310000D+03 0.6587364654D+00 S 1 1.00 0.000000000000 0.1308600000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.5612190000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1892190000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.7952380000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2197540000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.8467130000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1222660000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4417200000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1325200000D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1636210000D+04 0.3956796149D-02 0.3909030000D+03 0.3122660745D-01 0.1278840000D+03 0.1382606168D+00 0.4924130000D+02 0.3736766201D+00 0.2075120000D+02 0.5783873506D+00 P 1 1.00 0.000000000000 0.9203680000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3817790000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1587620000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.6246600000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1413080000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4340200000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.4497740000D+02 0.5618303902D-01 0.1256900000D+02 0.3033071410D+00 0.4244220000D+01 0.7686832084D+00 D 1 1.00 0.000000000000 0.1443300000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4499650000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1219000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2340000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.5850000000D+00 0.1000000000D+01 **** There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 13 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U symmetry. 65 basis functions, 104 primitive gaussians, 75 cartesian basis functions 14 alpha electrons 13 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 8.78D-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= 1.33D-02 ExpMax= 2.71D+05 ExpMxC= 9.06D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (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) (EG) Virtual (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (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. 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. SCF Done: E(UB3LYP) = -1382.69347460 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0009 = 0.0000 = 0.0000 = 0.5000 = 1.7578 S= 0.9170 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.7578, after 0.7762 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) Virtual (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -277.43450 -32.74061 -28.39923 -28.39923 -28.39923 Alpha occ. eigenvalues -- -3.69278 -2.38199 -2.38199 -2.38199 -0.26718 Alpha occ. eigenvalues -- -0.26718 -0.23166 -0.23166 -0.23166 Alpha virt. eigenvalues -- -0.12178 -0.00452 -0.00452 -0.00452 0.01386 Alpha virt. eigenvalues -- 0.19872 0.21349 0.21349 0.21349 0.27172 Alpha virt. eigenvalues -- 0.27172 0.27530 0.27530 0.27530 1.46990 Alpha virt. eigenvalues -- 1.46990 1.48679 1.48679 1.48679 1.67283 Alpha virt. eigenvalues -- 1.67283 1.67283 1.75124 1.75124 1.75124 Alpha virt. eigenvalues -- 1.75730 1.75730 1.75730 1.76539 2.99439 Alpha virt. eigenvalues -- 6.20022 6.20022 6.23121 6.23121 6.23121 Alpha virt. eigenvalues -- 6.51961 6.51961 6.51961 6.53967 6.53967 Alpha virt. eigenvalues -- 6.53967 6.56485 8.13278 8.13278 8.13278 Alpha virt. eigenvalues -- 27.42135 33.91021 33.91021 33.91021 153.22681 Alpha virt. eigenvalues -- 803.94559 Beta occ. eigenvalues -- -277.43598 -32.69924 -28.36541 -28.36541 -28.36541 Beta occ. eigenvalues -- -3.59682 -2.27897 -2.27897 -2.27897 -0.19420 Beta occ. eigenvalues -- -0.19420 -0.19420 -0.18139 Beta virt. eigenvalues -- -0.01822 -0.01822 -0.01822 -0.00934 -0.00934 Beta virt. eigenvalues -- 0.01010 0.19447 0.20553 0.20553 0.20553 Beta virt. eigenvalues -- 0.26536 0.26536 0.26536 0.28991 0.28991 Beta virt. eigenvalues -- 1.49105 1.49105 1.49105 1.53685 1.53685 Beta virt. eigenvalues -- 1.69887 1.69887 1.69887 1.74683 1.76310 Beta virt. eigenvalues -- 1.76310 1.76310 1.78286 1.78286 1.78286 Beta virt. eigenvalues -- 3.04159 6.26400 6.26400 6.26400 6.31487 Beta virt. eigenvalues -- 6.31487 6.57974 6.60460 6.60460 6.60460 Beta virt. eigenvalues -- 6.63035 6.63035 6.63035 8.19356 8.19356 Beta virt. eigenvalues -- 8.19356 27.48022 33.95998 33.95998 33.95998 Beta virt. eigenvalues -- 153.24849 803.94860 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -277.43450 -32.74061 -28.39923 -28.39923 -28.39923 1 1 Co 1S 0.48785 -0.16598 0.00000 0.00000 0.00000 2 2S 0.40279 -0.24471 0.00000 0.00000 0.00000 3 3S 0.20316 -0.09066 0.00000 0.00000 0.00000 4 4S 0.01367 0.49955 0.00000 0.00000 0.00000 5 5S -0.00210 0.61170 0.00000 0.00000 0.00000 6 6S 0.00054 0.05337 0.00000 0.00000 0.00000 7 7S -0.00023 -0.01032 0.00000 0.00000 0.00000 8 8S 0.00007 0.00251 0.00000 0.00000 0.00000 9 9S -0.00005 -0.00163 0.00000 0.00000 0.00000 10 10S 0.00001 0.00048 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.74711 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.74711 13 11PZ 0.00000 0.00000 0.00000 0.74711 0.00000 14 12PX 0.00000 0.00000 0.29631 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.29631 16 12PZ 0.00000 0.00000 0.00000 0.29631 0.00000 17 13PX 0.00000 0.00000 0.05859 0.00000 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.05859 19 13PZ 0.00000 0.00000 0.00000 0.05859 0.00000 20 14PX 0.00000 0.00000 -0.00548 0.00000 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 -0.00548 22 14PZ 0.00000 0.00000 0.00000 -0.00548 0.00000 23 15PX 0.00000 0.00000 0.00224 0.00000 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00224 25 15PZ 0.00000 0.00000 0.00000 0.00224 0.00000 26 16PX 0.00000 0.00000 -0.00056 0.00000 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 -0.00056 28 16PZ 0.00000 0.00000 0.00000 -0.00056 0.00000 29 17PX 0.00000 0.00000 0.00021 0.00000 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00021 31 17PZ 0.00000 0.00000 0.00000 0.00021 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 0.00010 0.00000 53 22F+1 0.00000 0.00000 -0.00006 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 -0.00006 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 0.00008 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 -0.00008 59 23F 0 0.00000 0.00000 0.00000 -0.00003 0.00000 60 23F+1 0.00000 0.00000 0.00002 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00002 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 -0.00002 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00002 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (EG)--O Eigenvalues -- -3.69278 -2.38199 -2.38199 -2.38199 -0.26718 1 1 Co 1S 0.06375 0.00000 0.00000 0.00000 -0.00000 2 2S 0.09928 0.00000 0.00000 0.00000 -0.00000 3 3S 0.04303 0.00000 0.00000 0.00000 -0.00000 4 4S -0.31193 0.00000 0.00000 0.00000 0.00000 5 5S -0.48734 0.00000 0.00000 0.00000 0.00000 6 6S 0.67540 0.00000 0.00000 0.00000 -0.00000 7 7S 0.58588 0.00000 0.00000 0.00000 -0.00000 8 8S 0.02230 0.00000 0.00000 0.00000 0.00000 9 9S -0.01029 0.00000 0.00000 0.00000 0.00000 10 10S 0.00276 0.00000 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 -0.30747 0.00000 12 11PY 0.00000 -0.30747 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 -0.30747 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 -0.09403 0.00000 15 12PY 0.00000 -0.09403 0.00000 0.00000 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0.00000 36 37 38 39 40 36 18D-2 0.38847 37 19D 0 -0.00000 0.19049 38 19D+1 0.00000 0.00000 0.35665 39 19D-1 0.00000 0.00000 -0.00000 0.35665 40 19D+2 0.00000 -0.00000 -0.00000 0.00000 0.19049 41 19D-2 0.19626 -0.00000 0.00000 -0.00000 0.00000 42 20D 0 0.00000 0.08462 -0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.16848 -0.00000 -0.00000 44 20D-1 0.00000 0.00000 -0.00000 0.16848 0.00000 45 20D+2 0.00000 -0.00000 -0.00000 -0.00000 0.08462 46 20D-2 0.04001 0.00000 0.00000 -0.00000 0.00000 47 21D 0 0.00000 0.00596 0.00000 0.00000 -0.00000 48 21D+1 -0.00000 0.00000 0.01523 -0.00000 0.00000 49 21D-1 -0.00000 0.00000 0.00000 0.01523 0.00000 50 21D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00596 51 21D-2 0.00237 0.00000 -0.00000 0.00000 -0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 19D-2 0.35665 42 20D 0 0.00000 0.11599 43 20D+1 -0.00000 0.00000 0.24587 44 20D-1 -0.00000 0.00000 0.00000 0.24587 45 20D+2 0.00000 -0.00000 0.00000 0.00000 0.11599 46 20D-2 0.16848 0.00000 -0.00000 -0.00000 0.00000 47 21D 0 0.00000 0.02054 0.00000 0.00000 -0.00000 48 21D+1 0.00000 0.00000 0.05602 -0.00000 0.00000 49 21D-1 -0.00000 0.00000 -0.00000 0.05602 -0.00000 50 21D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.02054 51 21D-2 0.01523 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 0.24587 47 21D 0 -0.00000 0.01470 48 21D+1 -0.00000 0.00000 0.05228 49 21D-1 0.00000 0.00000 -0.00000 0.05228 50 21D+2 0.00000 -0.00000 0.00000 -0.00000 0.01470 51 21D-2 0.05602 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 0.05228 52 22F 0 0.00000 0.00003 53 22F+1 0.00000 -0.00000 0.00001 54 22F-1 0.00000 0.00000 0.00000 0.00001 55 22F+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 56 22F-2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 57 22F+3 0.00000 0.00000 -0.00000 -0.00000 0.00000 58 22F-3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 59 23F 0 0.00000 0.00001 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 0.00002 58 22F-3 -0.00000 0.00000 0.00002 59 23F 0 -0.00000 0.00000 -0.00000 0.00001 60 23F+1 0.00000 0.00000 0.00000 -0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 -0.00000 0.00000 63 23F-2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 -0.00000 65 23F-3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 61 62 63 64 65 61 23F-1 0.00000 62 23F+2 -0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 64 23F+3 -0.00000 0.00000 -0.00000 0.00001 65 23F-3 -0.00000 0.00000 0.00000 -0.00000 0.00001 Gross orbital populations: Total Alpha Beta Spin 1 1 Co 1S 0.95022 0.47500 0.47522 -0.00022 2 2S 0.76234 0.38120 0.38113 0.00007 3 3S 0.25656 0.12846 0.12811 0.00035 4 4S 0.92276 0.45955 0.46322 -0.00367 5 5S 1.06298 0.53305 0.52992 0.00313 6 6S 1.01791 0.50298 0.51493 -0.01196 7 7S 1.00461 0.51154 0.49307 0.01847 8 8S 0.49272 0.01050 0.48222 -0.47173 9 9S 0.51676 -0.00257 0.51933 -0.52190 10 10S 0.01314 0.00029 0.01285 -0.01256 11 11PX 1.53779 0.76867 0.76913 -0.00046 12 11PY 1.53779 0.76867 0.76913 -0.00046 13 11PZ 1.53779 0.76867 0.76913 -0.00046 14 12PX 0.44786 0.22406 0.22380 0.00027 15 12PY 0.44786 0.22406 0.22380 0.00027 16 12PZ 0.44786 0.22406 0.22380 0.00027 17 13PX 0.59962 0.30111 0.29851 0.00260 18 13PY 0.59962 0.30111 0.29851 0.00260 19 13PZ 0.59962 0.30111 0.29851 0.00260 20 14PX 1.00374 0.50428 0.49946 0.00482 21 14PY 1.00374 0.50428 0.49946 0.00482 22 14PZ 1.00374 0.50428 0.49946 0.00482 23 15PX 0.40532 0.19948 0.20583 -0.00635 24 15PY 0.40532 0.19948 0.20583 -0.00635 25 15PZ 0.40532 0.19948 0.20583 -0.00635 26 16PX 0.00589 0.00249 0.00340 -0.00090 27 16PY 0.00589 0.00249 0.00340 -0.00090 28 16PZ 0.00589 0.00249 0.00340 -0.00090 29 17PX -0.00026 -0.00010 -0.00016 0.00006 30 17PY -0.00026 -0.00010 -0.00016 0.00006 31 17PZ -0.00026 -0.00010 -0.00016 0.00006 32 18D 0 0.33123 0.33123 0.00000 0.33123 33 18D+1 0.62711 0.32299 0.30411 0.01888 34 18D-1 0.62711 0.32299 0.30411 0.01888 35 18D+2 0.33123 0.33123 0.00000 0.33123 36 18D-2 0.62711 0.32299 0.30411 0.01888 37 19D 0 0.38549 0.38549 0.00000 0.38549 38 19D+1 0.73662 0.37739 0.35923 0.01815 39 19D-1 0.73662 0.37739 0.35923 0.01815 40 19D+2 0.38549 0.38549 0.00000 0.38549 41 19D-2 0.73662 0.37739 0.35923 0.01815 42 20D 0 0.24116 0.24116 0.00000 0.24116 43 20D+1 0.51038 0.24825 0.26213 -0.01387 44 20D-1 0.51038 0.24825 0.26213 -0.01387 45 20D+2 0.24116 0.24116 0.00000 0.24116 46 20D-2 0.51038 0.24825 0.26213 -0.01387 47 21D 0 0.04213 0.04213 0.00000 0.04213 48 21D+1 0.12589 0.05137 0.07453 -0.02316 49 21D-1 0.12589 0.05137 0.07453 -0.02316 50 21D+2 0.04213 0.04213 0.00000 0.04213 51 21D-2 0.12589 0.05137 0.07453 -0.02316 52 22F 0 0.00003 0.00001 0.00003 -0.00002 53 22F+1 0.00001 0.00000 0.00001 -0.00001 54 22F-1 0.00001 0.00000 0.00001 -0.00001 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 0.00002 0.00001 0.00002 -0.00001 58 22F-3 0.00002 0.00001 0.00002 -0.00001 59 23F 0 0.00001 0.00000 0.00001 -0.00001 60 23F+1 0.00001 0.00000 0.00000 -0.00000 61 23F-1 0.00001 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 0.00001 0.00000 0.00001 -0.00001 65 23F-3 0.00001 0.00000 0.00001 -0.00001 Condensed to atoms (all electrons): 1 1 Co 27.000000 Atomic-Atomic Spin Densities. 1 1 Co 1.000000 Mulliken charges and spin densities: 1 2 1 Co -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 Co -0.000000 1.000000 Electronic spatial extent (au): = 34.1481 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= -15.3101 YY= -15.3101 ZZ= -15.3101 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= -27.3294 YYYY= -27.3294 ZZZZ= -27.3294 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -9.5219 XXZZ= -9.5219 YYZZ= -9.5219 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-3.299287765389D+03 KE= 1.381501448903D+03 Symmetry AG KE= 8.773483635482D+02 Symmetry B1G KE= 1.459611356958D+01 Symmetry B2G KE= 1.459611356958D+01 Symmetry B3G KE= 1.459611356958D+01 Symmetry AU KE= 7.254077194676D-36 Symmetry B1U KE= 1.534549148819D+02 Symmetry B2U KE= 1.534549148819D+02 Symmetry B3U KE= 1.534549148819D+02 Symmetry AG SP= 1.000000000000D+00 Symmetry B1G SP= 1.011432636567D-15 Symmetry B2G SP= 8.170927615731D-16 Symmetry B3G SP= 8.205723966282D-16 Symmetry AU SP=-5.503505138502D-37 Symmetry B1U SP=-3.267508875560D-15 Symmetry B2U SP=-3.118806919141D-15 Symmetry B3U SP=-3.496205305742D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -277.434502 351.444537 2 (A1G)--O -32.740613 65.069587 3 (T1U)--O -28.399231 64.234080 4 (T1U)--O -28.399231 64.234080 5 (T1U)--O -28.399231 64.234080 6 (A1G)--O -3.692780 14.019886 7 (T1U)--O -2.381986 12.504071 8 (T1U)--O -2.381986 12.504071 9 (T1U)--O -2.381986 12.504071 10 (EG)--O -0.267184 7.675582 11 (EG)--O -0.267184 7.675582 12 (T2G)--O -0.231655 7.499280 13 (T2G)--O -0.231655 7.499280 14 (T2G)--O -0.231655 7.499280 15 (A1G)--V -0.121781 0.851201 16 (T1U)--V -0.004524 0.346452 17 (T1U)--V -0.004524 0.346452 18 (T1U)--V -0.004524 0.346452 19 (A1G)--V 0.013860 0.174989 20 (A1G)--V 0.198716 1.194004 21 (T1U)--V 0.213491 1.156059 22 (T1U)--V 0.213491 1.156059 23 (T1U)--V 0.213491 1.156059 24 (EG)--V 0.271719 1.259646 25 (EG)--V 0.271719 1.259646 26 (T2G)--V 0.275295 1.348506 27 (T2G)--V 0.275295 1.348506 28 (T2G)--V 0.275295 1.348506 29 (EG)--V 1.469895 5.614957 30 (EG)--V 1.469895 5.614957 31 (T2G)--V 1.486794 5.685808 32 (T2G)--V 1.486794 5.685808 33 (T2G)--V 1.486794 5.685808 34 (T1U)--V 1.672825 7.094564 35 (T1U)--V 1.672825 7.094564 36 (T1U)--V 1.672825 7.094564 37 (T1U)--V 1.751239 2.688524 38 (T1U)--V 1.751239 2.688524 39 (T1U)--V 1.751239 2.688524 40 (T2U)--V 1.757302 2.664409 41 (T2U)--V 1.757302 2.664409 42 (T2U)--V 1.757302 2.664409 43 (A2U)--V 1.765388 2.662635 44 (A1G)--V 2.994392 15.184102 45 (EG)--V 6.200221 20.138729 46 (EG)--V 6.200221 20.138729 47 (T2G)--V 6.231206 20.155322 48 (T2G)--V 6.231206 20.155322 49 (T2G)--V 6.231206 20.155322 50 (T1U)--V 6.519606 11.232096 51 (T1U)--V 6.519606 11.232096 52 (T1U)--V 6.519606 11.232096 53 (T2U)--V 6.539668 11.232676 54 (T2U)--V 6.539668 11.232676 55 (T2U)--V 6.539668 11.232676 56 (A2U)--V 6.564853 11.234450 57 (T1U)--V 8.132781 25.147151 58 (T1U)--V 8.132781 25.147151 59 (T1U)--V 8.132781 25.147151 60 (A1G)--V 27.421350 93.489274 61 (T1U)--V 33.910212 103.251205 62 (T1U)--V 33.910212 103.251205 63 (T1U)--V 33.910212 103.251205 64 (A1G)--V 153.226812 358.708685 65 (A1G)--V 803.945593 1646.031584 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -277.435982 351.447975 2 (A1G)--O -32.699235 65.186442 3 (T1U)--O -28.365413 64.342556 4 (T1U)--O -28.365413 64.342556 5 (T1U)--O -28.365413 64.342556 6 (A1G)--O -3.596820 13.938177 7 (T1U)--O -2.278973 12.374207 8 (T1U)--O -2.278973 12.374207 9 (T1U)--O -2.278973 12.374207 10 (T2G)--O -0.194202 7.096834 11 (T2G)--O -0.194202 7.096834 12 (T2G)--O -0.194202 7.096834 13 (A1G)--O -0.181386 0.890595 14 (T1U)--V -0.018218 0.377442 15 (T1U)--V -0.018218 0.377442 16 (T1U)--V -0.018218 0.377442 17 (EG)--V -0.009338 5.982580 18 (EG)--V -0.009338 5.982580 19 (A1G)--V 0.010102 0.143505 20 (A1G)--V 0.194474 1.145825 21 (T1U)--V 0.205531 1.105383 22 (T1U)--V 0.205531 1.105383 23 (T1U)--V 0.205531 1.105383 24 (T2G)--V 0.265364 1.580481 25 (T2G)--V 0.265364 1.580481 26 (T2G)--V 0.265364 1.580481 27 (EG)--V 0.289913 2.330367 28 (EG)--V 0.289913 2.330367 29 (T2G)--V 1.491053 5.810176 30 (T2G)--V 1.491053 5.810176 31 (T2G)--V 1.491053 5.810176 32 (EG)--V 1.536848 6.063855 33 (EG)--V 1.536848 6.063855 34 (T1U)--V 1.698873 7.079594 35 (T1U)--V 1.698873 7.079594 36 (T1U)--V 1.698873 7.079594 37 (A2U)--V 1.746832 2.658850 38 (T2U)--V 1.763096 2.656855 39 (T2U)--V 1.763096 2.656855 40 (T2U)--V 1.763096 2.656855 41 (T1U)--V 1.782865 2.738766 42 (T1U)--V 1.782865 2.738766 43 (T1U)--V 1.782865 2.738766 44 (A1G)--V 3.041585 15.246000 45 (T2G)--V 6.263997 20.201425 46 (T2G)--V 6.263997 20.201425 47 (T2G)--V 6.263997 20.201425 48 (EG)--V 6.314872 20.312113 49 (EG)--V 6.314872 20.312113 50 (A2U)--V 6.579742 11.238235 51 (T2U)--V 6.604597 11.240230 52 (T2U)--V 6.604597 11.240230 53 (T2U)--V 6.604597 11.240230 54 (T1U)--V 6.630346 11.242281 55 (T1U)--V 6.630346 11.242281 56 (T1U)--V 6.630346 11.242281 57 (T1U)--V 8.193556 25.187660 58 (T1U)--V 8.193556 25.187660 59 (T1U)--V 8.193556 25.187660 60 (A1G)--V 27.480224 93.464053 61 (T1U)--V 33.959977 103.206313 62 (T1U)--V 33.959977 103.206313 63 (T1U)--V 33.959977 103.206313 64 (A1G)--V 153.248489 358.680107 65 (A1G)--V 803.948598 1646.025170 Total kinetic energy from orbitals= 1.381501448903D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Co(59) -4.39561 -4650.17574 -1659.29834 -1551.13166 -------------------------------------------------------- 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 Co(59) Bbb -0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 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: Co (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 Co 1 S Cor( 1S) 2.00000 2 Co 1 S Cor( 2S) 2.00000 3 Co 1 S Cor( 3S) 2.00000 4 Co 1 S Val( 4S) 1.00000 5 Co 1 S Ryd( 5S) 0.00000 6 Co 1 S Ryd( 6S) 0.00000 7 Co 1 S Ryd( 8S) 0.00000 8 Co 1 S Ryd( 7S) 0.00000 9 Co 1 S Ryd(10S) 0.00000 10 Co 1 S Ryd( 9S) 0.00000 11 Co 1 px Cor( 2p) 2.00000 12 Co 1 px Cor( 3p) 1.99993 13 Co 1 px Val( 4p) 0.00002 14 Co 1 px Ryd( 5p) 0.00000 15 Co 1 px Ryd( 7p) 0.00000 16 Co 1 px Ryd( 6p) 0.00000 17 Co 1 px Ryd( 8p) 0.00000 18 Co 1 py Cor( 2p) 2.00000 19 Co 1 py Cor( 3p) 1.99993 20 Co 1 py Val( 4p) 0.00002 21 Co 1 py Ryd( 5p) 0.00000 22 Co 1 py Ryd( 8p) 0.00000 23 Co 1 py Ryd( 6p) 0.00000 24 Co 1 py Ryd( 7p) 0.00000 25 Co 1 pz Cor( 2p) 2.00000 26 Co 1 pz Cor( 3p) 1.99993 27 Co 1 pz Val( 4p) 0.00002 28 Co 1 pz Ryd( 5p) 0.00000 29 Co 1 pz Ryd( 7p) 0.00000 30 Co 1 pz Ryd( 6p) 0.00000 31 Co 1 pz Ryd( 8p) 0.00000 32 Co 1 dxy Val( 3d) 1.99848 33 Co 1 dxy Ryd( 4d) 0.00152 34 Co 1 dxy Ryd( 5d) 0.00000 35 Co 1 dxy Ryd( 6d) 0.00000 36 Co 1 dxz Val( 3d) 1.99848 37 Co 1 dxz Ryd( 4d) 0.00152 38 Co 1 dxz Ryd( 5d) 0.00000 39 Co 1 dxz Ryd( 6d) 0.00000 40 Co 1 dyz Val( 3d) 1.99848 41 Co 1 dyz Ryd( 4d) 0.00152 42 Co 1 dyz Ryd( 5d) 0.00000 43 Co 1 dyz Ryd( 6d) 0.00000 44 Co 1 dx2y2 Val( 3d) 0.99873 45 Co 1 dx2y2 Ryd( 4d) 0.00127 46 Co 1 dx2y2 Ryd( 5d) 0.00000 47 Co 1 dx2y2 Ryd( 6d) 0.00000 48 Co 1 dz2 Val( 3d) 0.99873 49 Co 1 dz2 Ryd( 4d) 0.00127 50 Co 1 dz2 Ryd( 5d) 0.00000 51 Co 1 dz2 Ryd( 6d) 0.00000 52 Co 1 f(0) Ryd( 4f) 0.00005 53 Co 1 f(0) Ryd( 5f) 0.00000 54 Co 1 f(C1) Ryd( 4f) 0.00002 55 Co 1 f(C1) Ryd( 5f) 0.00000 56 Co 1 f(S1) Ryd( 4f) 0.00002 57 Co 1 f(S1) Ryd( 5f) 0.00000 58 Co 1 f(C2) Ryd( 4f) 0.00000 59 Co 1 f(C2) Ryd( 5f) 0.00000 60 Co 1 f(S2) Ryd( 4f) 0.00000 61 Co 1 f(S2) Ryd( 5f) 0.00000 62 Co 1 f(C3) Ryd( 4f) 0.00003 63 Co 1 f(C3) Ryd( 5f) 0.00000 64 Co 1 f(S3) Ryd( 4f) 0.00003 65 Co 1 f(S3) Ryd( 5f) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Co 1 -0.00000 17.99979 8.99298 0.00723 27.00000 ======================================================================= * Total * -0.00000 17.99979 8.99298 0.00723 27.00000 Natural Population -------------------------------------------------------- Core 17.99979 ( 99.9988% of 18) Valence 8.99298 ( 99.9220% of 9) Natural Minimal Basis 26.99277 ( 99.9732% of 27) Natural Rydberg Basis 0.00723 ( 0.0268% of 27) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Co 1 [core]4S( 1.00)3d( 7.99)4d( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Co 1 S Cor( 1S) 1.00000 -277.43233 2 Co 1 S Cor( 2S) 1.00000 -31.90953 3 Co 1 S Cor( 3S) 1.00000 -4.52603 4 Co 1 S Ryd( 4S) 0.00000 -0.12133 5 Co 1 S Val( 6S) 0.00000 1.67939 6 Co 1 S Ryd( 7S) 0.00000 21.05623 7 Co 1 S Ryd( 8S) 0.00000 52.99283 8 Co 1 S Ryd(10S) 0.00000 553.07733 9 Co 1 S Ryd( 9S) 0.00000 358.64422 10 Co 1 S Ryd( 5S) 0.00000 0.35028 11 Co 1 px Cor( 2p) 1.00000 -28.34758 12 Co 1 px Cor( 3p) 0.99998 -2.43352 13 Co 1 px Val( 5p) 0.00001 0.75221 14 Co 1 px Ryd( 7p) 0.00000 13.38509 15 Co 1 px Ryd( 4p) 0.00000 0.49442 16 Co 1 px Ryd( 8p) 0.00000 26.64640 17 Co 1 px Ryd( 6p) 0.00000 2.64702 18 Co 1 py Cor( 2p) 1.00000 -28.34758 19 Co 1 py Cor( 3p) 0.99998 -2.43352 20 Co 1 py Val( 5p) 0.00001 0.75221 21 Co 1 py Ryd( 7p) 0.00000 13.38509 22 Co 1 py Ryd( 4p) 0.00000 0.49442 23 Co 1 py Ryd( 8p) 0.00000 26.64640 24 Co 1 py Ryd( 6p) 0.00000 2.64702 25 Co 1 pz Cor( 2p) 1.00000 -28.34758 26 Co 1 pz Cor( 3p) 0.99998 -2.43352 27 Co 1 pz Val( 5p) 0.00001 0.75221 28 Co 1 pz Ryd( 7p) 0.00000 13.38509 29 Co 1 pz Ryd( 4p) 0.00000 0.49442 30 Co 1 pz Ryd( 8p) 0.00000 26.64640 31 Co 1 pz Ryd( 6p) 0.00000 2.64702 32 Co 1 dxy Val( 3d) 0.99983 -0.23155 33 Co 1 dxy Ryd( 4d) 0.00017 0.39633 34 Co 1 dxy Ryd( 5d) 0.00000 1.92071 35 Co 1 dxy Ryd( 6d) 0.00000 5.67615 36 Co 1 dxz Val( 3d) 0.99983 -0.23155 37 Co 1 dxz Ryd( 4d) 0.00017 0.39633 38 Co 1 dxz Ryd( 5d) 0.00000 1.92071 39 Co 1 dxz Ryd( 6d) 0.00000 5.67615 40 Co 1 dyz Val( 3d) 0.99983 -0.23155 41 Co 1 dyz Ryd( 4d) 0.00017 0.39633 42 Co 1 dyz Ryd( 5d) 0.00000 1.92071 43 Co 1 dyz Ryd( 6d) 0.00000 5.67615 44 Co 1 dx2y2 Val( 3d) 0.99873 -0.26635 45 Co 1 dx2y2 Ryd( 4d) 0.00127 0.38704 46 Co 1 dx2y2 Ryd( 5d) 0.00000 1.91113 47 Co 1 dx2y2 Ryd( 6d) 0.00000 5.64283 48 Co 1 dz2 Val( 3d) 0.99873 -0.26635 49 Co 1 dz2 Ryd( 4d) 0.00127 0.38704 50 Co 1 dz2 Ryd( 5d) 0.00000 1.91113 51 Co 1 dz2 Ryd( 6d) 0.00000 5.64283 52 Co 1 f(0) Ryd( 4f) 0.00001 4.09594 53 Co 1 f(0) Ryd( 5f) 0.00000 4.17443 54 Co 1 f(C1) Ryd( 4f) 0.00000 4.10686 55 Co 1 f(C1) Ryd( 5f) 0.00000 4.18014 56 Co 1 f(S1) Ryd( 4f) 0.00000 4.10686 57 Co 1 f(S1) Ryd( 5f) 0.00000 4.18014 58 Co 1 f(C2) Ryd( 4f) 0.00000 4.11340 59 Co 1 f(C2) Ryd( 5f) 0.00000 4.18357 60 Co 1 f(S2) Ryd( 4f) 0.00000 4.13518 61 Co 1 f(S2) Ryd( 5f) 0.00000 4.19506 62 Co 1 f(C3) Ryd( 4f) 0.00001 4.10249 63 Co 1 f(C3) Ryd( 5f) 0.00000 4.17786 64 Co 1 f(S3) Ryd( 4f) 0.00001 4.10249 65 Co 1 f(S3) Ryd( 5f) 0.00000 4.17786 WARNING: Population inversion found on atom Co 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Co 1 -0.50000 8.99994 4.99700 0.00307 14.00000 ======================================================================= * Total * -0.50000 8.99994 4.99700 0.00307 14.00000 Natural Population -------------------------------------------------------- Core 8.99994 ( 99.9993% of 9) Valence 4.99700 ( 99.9399% of 5) Natural Minimal Basis 13.99693 ( 99.9781% of 14) Natural Rydberg Basis 0.00307 ( 0.0219% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Co 1 [core]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 13.99994 0.00006 9 0 0 5 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99994 ( 99.999% of 9) Valence Lewis 5.00000 (100.000% of 5) ================== ============================ Total Lewis 13.99994 (100.000% of 14) ----------------------------------------------------- Valence non-Lewis 0.00004 ( 0.000% of 14) Rydberg non-Lewis 0.00002 ( 0.000% of 14) ================== ============================ Total non-Lewis 0.00006 ( 0.000% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Co 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)Co 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)Co 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)Co 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)Co 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)Co 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. (0.99998) CR ( 7)Co 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)Co 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)Co 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)Co 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 -0.0130 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 11. (1.00000) LP ( 2)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0130 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.00000) LP ( 3)Co 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 -0.0130 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 13. (1.00000) LP ( 4)Co 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 0.9994 -0.0356 -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 14. (1.00000) LP ( 5)Co 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 0.9994 -0.0356 -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 15. (0.00001) LP*( 6)Co 1 s( 0.00%)p 1.00( 96.77%)d 0.00( 0.00%) f 0.03( 3.23%) 16. (0.00001) LP*( 7)Co 1 s( 0.00%)p 1.00( 96.77%)d 0.00( 0.00%) f 0.03( 3.23%) 17. (0.00002) LP*( 8)Co 1 s( 0.00%)p 1.00( 52.01%)d 0.00( 0.00%) f 0.92( 47.99%) 18. (0.00000) LP*( 9)Co 1 s(100.00%) 19. (0.00000) RY*( 1)Co 1 s(100.00%) 20. (0.00000) RY*( 2)Co 1 s(100.00%) 21. (0.00000) RY*( 3)Co 1 s(100.00%) 22. (0.00000) RY*( 4)Co 1 s(100.00%) 23. (0.00000) RY*( 5)Co 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Co 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Co 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Co 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Co 1 s(100.00%) 28. (0.00000) RY*(10)Co 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Co 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Co 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Co 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Co 1 s(100.00%) 33. (0.00000) RY*(15)Co 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 34. (0.00000) RY*(16)Co 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Co 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Co 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Co 1 s( 0.00%)p 1.00( 47.07%)d 0.00( 0.00%) f 1.12( 52.93%) 53. (0.00000) RY*(35)Co 1 s( 0.00%)p 1.00( 0.92%)d 0.00( 0.00%) f99.99( 99.08%) 54. (0.00000) RY*(36)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 55. (0.00000) RY*(37)Co 1 s( 0.00%)p 1.00( 1.24%)d 0.00( 0.00%) f79.89( 98.76%) 56. (0.00000) RY*(38)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 57. (0.00000) RY*(39)Co 1 s( 0.00%)p 1.00( 1.24%)d 0.00( 0.00%) f79.89( 98.76%) 58. (0.00000) RY*(40)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 60. (0.00000) RY*(42)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00001) RY*(44)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 63. (0.00000) RY*(45)Co 1 s( 0.00%)p 1.00( 1.99%)d 0.00( 0.00%) f49.15( 98.01%) 64. (0.00001) RY*(46)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 65. (0.00000) RY*(47)Co 1 s( 0.00%)p 1.00( 1.99%)d 0.00( 0.00%) f49.15( 98.01%) 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 (Co) 1. CR ( 1)Co 1 1.00000 -277.43233 2. CR ( 2)Co 1 1.00000 -31.90953 3. CR ( 3)Co 1 1.00000 -4.52603 4. CR ( 4)Co 1 1.00000 -28.34758 5. CR ( 5)Co 1 0.99998 -2.43352 6. CR ( 6)Co 1 1.00000 -28.34758 7. CR ( 7)Co 1 0.99998 -2.43352 8. CR ( 8)Co 1 1.00000 -28.34758 9. CR ( 9)Co 1 0.99998 -2.43352 10. LP ( 1)Co 1 1.00000 -0.23166 11. LP ( 2)Co 1 1.00000 -0.23166 12. LP ( 3)Co 1 1.00000 -0.23166 13. LP ( 4)Co 1 1.00000 -0.26718 14. LP ( 5)Co 1 1.00000 -0.26718 15. LP*( 6)Co 1 0.00001 0.85995 16. LP*( 7)Co 1 0.00001 0.85995 17. LP*( 8)Co 1 0.00002 2.78472 18. LP*( 9)Co 1 0.00000 52.99283 19. RY*( 1)Co 1 0.00000 553.07733 20. RY*( 2)Co 1 0.00000 358.64422 21. RY*( 3)Co 1 0.00000 0.35028 22. RY*( 4)Co 1 0.00000 -0.12133 23. RY*( 5)Co 1 0.00000 13.38515 24. RY*( 6)Co 1 0.00000 0.49442 25. RY*( 7)Co 1 0.00000 26.64640 26. RY*( 8)Co 1 0.00000 2.64702 27. RY*( 9)Co 1 0.00000 1.67939 28. RY*( 10)Co 1 0.00000 13.38515 29. RY*( 11)Co 1 0.00000 0.49442 30. RY*( 12)Co 1 0.00000 26.64640 31. RY*( 13)Co 1 0.00000 2.64702 32. RY*( 14)Co 1 0.00000 21.05623 33. RY*( 15)Co 1 0.00000 13.38463 34. RY*( 16)Co 1 0.00000 0.49442 35. RY*( 17)Co 1 0.00000 26.64640 36. RY*( 18)Co 1 0.00000 2.64702 37. RY*( 19)Co 1 0.00000 0.39644 38. RY*( 20)Co 1 0.00000 1.92071 39. RY*( 21)Co 1 0.00000 5.67615 40. RY*( 22)Co 1 0.00000 0.39644 41. RY*( 23)Co 1 0.00000 1.92071 42. RY*( 24)Co 1 0.00000 5.67615 43. RY*( 25)Co 1 0.00000 0.39644 44. RY*( 26)Co 1 0.00000 1.92071 45. RY*( 27)Co 1 0.00000 5.67615 46. RY*( 28)Co 1 0.00000 0.38787 47. RY*( 29)Co 1 0.00000 1.91113 48. RY*( 30)Co 1 0.00000 5.64283 49. RY*( 31)Co 1 0.00000 0.38787 50. RY*( 32)Co 1 0.00000 1.91113 51. RY*( 33)Co 1 0.00000 5.64283 52. RY*( 34)Co 1 0.00000 2.52151 53. RY*( 35)Co 1 0.00000 3.71682 54. RY*( 36)Co 1 0.00000 4.10686 55. RY*( 37)Co 1 0.00000 4.13881 56. RY*( 38)Co 1 0.00000 4.10686 57. RY*( 39)Co 1 0.00000 4.13881 58. RY*( 40)Co 1 0.00000 4.11340 59. RY*( 41)Co 1 0.00000 4.18357 60. RY*( 42)Co 1 0.00000 4.13518 61. RY*( 43)Co 1 0.00000 4.19506 62. RY*( 44)Co 1 0.00001 4.10249 63. RY*( 45)Co 1 0.00000 4.11139 64. RY*( 46)Co 1 0.00001 4.10249 65. RY*( 47)Co 1 0.00000 4.11139 ------------------------------- Total Lewis 13.99994 ( 99.9995%) Valence non-Lewis 0.00004 ( 0.0003%) Rydberg non-Lewis 0.00002 ( 0.0002%) ------------------------------- Total unit 1 14.00000 (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 Co 1 S Cor( 1S) 1.00000 -277.43380 2 Co 1 S Cor( 2S) 1.00000 -31.87480 3 Co 1 S Val( 3S) 1.00000 -4.42342 4 Co 1 S Cor( 4S) 1.00000 -0.18140 5 Co 1 S Ryd( 6S) 0.00000 1.70994 6 Co 1 S Ryd( 7S) 0.00000 21.11140 7 Co 1 S Ryd( 8S) 0.00000 53.00788 8 Co 1 S Ryd(10S) 0.00000 553.07742 9 Co 1 S Ryd( 9S) 0.00000 358.66970 10 Co 1 S Ryd( 5S) 0.00000 0.34713 11 Co 1 px Cor( 2p) 1.00000 -28.31593 12 Co 1 px Cor( 3p) 0.99995 -2.32818 13 Co 1 px Val( 5p) 0.00001 0.76939 14 Co 1 px Ryd( 7p) 0.00000 13.44349 15 Co 1 px Ryd( 4p) 0.00000 0.49255 16 Co 1 px Ryd( 8p) 0.00000 26.69433 17 Co 1 px Ryd( 6p) 0.00000 2.64164 18 Co 1 py Cor( 2p) 1.00000 -28.31593 19 Co 1 py Cor( 3p) 0.99995 -2.32818 20 Co 1 py Val( 5p) 0.00001 0.76939 21 Co 1 py Ryd( 7p) 0.00000 13.44349 22 Co 1 py Ryd( 4p) 0.00000 0.49255 23 Co 1 py Ryd( 8p) 0.00000 26.69433 24 Co 1 py Ryd( 6p) 0.00000 2.64164 25 Co 1 pz Cor( 2p) 1.00000 -28.31593 26 Co 1 pz Cor( 3p) 0.99995 -2.32818 27 Co 1 pz Val( 5p) 0.00001 0.76939 28 Co 1 pz Ryd( 7p) 0.00000 13.44349 29 Co 1 pz Ryd( 4p) 0.00000 0.49255 30 Co 1 pz Ryd( 8p) 0.00000 26.69433 31 Co 1 pz Ryd( 6p) 0.00000 2.64164 32 Co 1 dxy Val( 3d) 0.99865 -0.19341 33 Co 1 dxy Ryd( 4d) 0.00135 0.39039 34 Co 1 dxy Ryd( 5d) 0.00000 1.91486 35 Co 1 dxy Ryd( 6d) 0.00000 5.71438 36 Co 1 dxz Val( 3d) 0.99865 -0.19341 37 Co 1 dxz Ryd( 4d) 0.00135 0.39039 38 Co 1 dxz Ryd( 5d) 0.00000 1.91486 39 Co 1 dxz Ryd( 6d) 0.00000 5.71438 40 Co 1 dyz Val( 3d) 0.99865 -0.19341 41 Co 1 dyz Ryd( 4d) 0.00135 0.39039 42 Co 1 dyz Ryd( 5d) 0.00000 1.91486 43 Co 1 dyz Ryd( 6d) 0.00000 5.71438 44 Co 1 dx2y2 Val( 3d) 0.00000 0.00186 45 Co 1 dx2y2 Ryd( 4d) 0.00000 0.42081 46 Co 1 dx2y2 Ryd( 5d) 0.00000 1.93569 47 Co 1 dx2y2 Ryd( 6d) 0.00000 5.77393 48 Co 1 dz2 Val( 3d) 0.00000 0.00186 49 Co 1 dz2 Ryd( 4d) 0.00000 0.42081 50 Co 1 dz2 Ryd( 5d) 0.00000 1.93569 51 Co 1 dz2 Ryd( 6d) 0.00000 5.77393 52 Co 1 f(0) Ryd( 4f) 0.00004 4.19818 53 Co 1 f(0) Ryd( 5f) 0.00000 4.21307 54 Co 1 f(C1) Ryd( 4f) 0.00001 4.18144 55 Co 1 f(C1) Ryd( 5f) 0.00000 4.20259 56 Co 1 f(S1) Ryd( 4f) 0.00001 4.18144 57 Co 1 f(S1) Ryd( 5f) 0.00000 4.20259 58 Co 1 f(C2) Ryd( 4f) 0.00000 4.17140 59 Co 1 f(C2) Ryd( 5f) 0.00000 4.19630 60 Co 1 f(S2) Ryd( 4f) 0.00000 4.14466 61 Co 1 f(S2) Ryd( 5f) 0.00000 4.18191 62 Co 1 f(C3) Ryd( 4f) 0.00002 4.18814 63 Co 1 f(C3) Ryd( 5f) 0.00000 4.20678 64 Co 1 f(S3) Ryd( 4f) 0.00002 4.18814 65 Co 1 f(S3) Ryd( 5f) 0.00000 4.20678 WARNING: Population inversion found on atom Co 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Co 1 0.50000 8.99985 3.99598 0.00416 13.00000 ======================================================================= * Total * 0.50000 8.99985 3.99598 0.00416 13.00000 Natural Population -------------------------------------------------------- Core 8.99985 ( 99.9983% of 9) Valence 3.99598 ( 99.8996% of 4) Natural Minimal Basis 12.99584 ( 99.9680% of 13) Natural Rydberg Basis 0.00416 ( 0.0320% of 13) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Co 1 [core]3d( 3.00) 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 12.99985 0.00015 9 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99985 ( 99.998% of 9) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 12.99985 ( 99.999% of 13) ----------------------------------------------------- Valence non-Lewis 0.00015 ( 0.001% of 13) Rydberg non-Lewis 0.00000 ( 0.000% of 13) ================== ============================ Total non-Lewis 0.00015 ( 0.001% of 13) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Co 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)Co 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)Co 1 s(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) CR ( 4)Co 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. (0.99995) CR ( 5)Co 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)Co 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99995) CR ( 7)Co 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)Co 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99995) CR ( 9)Co 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)Co 1 s(100.00%) 0.0000 -0.0000 1.0000 0.0000 -0.0011 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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)Co 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 0.9993 0.0367 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 12. (1.00000) LP ( 3)Co 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 0.9993 0.0367 -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 13. (1.00000) LP ( 4)Co 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 0.9993 0.0367 -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 14. (0.00005) LP*( 5)Co 1 s( 0.00%)p 1.00( 22.21%)d 0.00( 0.00%) f 3.50( 77.79%) 15. (0.00005) LP*( 6)Co 1 s( 0.00%)p 1.00( 22.21%)d 0.00( 0.00%) f 3.50( 77.79%) 16. (0.00005) LP*( 7)Co 1 s( 0.00%)p 1.00( 22.21%)d 0.00( 0.00%) f 3.50( 77.79%) 17. (0.00000) LP*( 8)Co 1 s(100.00%) 18. (0.00000) LP*( 9)Co 1 s(100.00%) 19. (0.00000) RY*( 1)Co 1 s(100.00%) 20. (0.00000) RY*( 2)Co 1 s( 0.00%)p 1.00( 56.71%)d 0.00( 0.00%) f 0.76( 43.29%) 21. (0.00000) RY*( 3)Co 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 22. (0.00000) RY*( 4)Co 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)Co 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Co 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Co 1 s( 0.00%)p 1.00( 56.71%)d 0.00( 0.00%) f 0.76( 43.29%) 26. (0.00000) RY*( 8)Co 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 27. (0.00000) RY*( 9)Co 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Co 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Co 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Co 1 s( 0.00%)p 1.00( 77.74%)d 0.00( 0.00%) f 0.29( 22.26%) 31. (0.00000) RY*(13)Co 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 32. (0.00000) RY*(14)Co 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Co 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Co 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(18)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Co 1 s(100.00%) 53. (0.00000) RY*(35)Co 1 s( 0.00%)p 1.00( 0.04%)d 0.00( 0.00%) f99.99( 99.96%) 54. (0.00000) RY*(36)Co 1 s(100.00%) 55. (0.00000) RY*(37)Co 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 56. (0.00000) RY*(38)Co 1 s(100.00%) 57. (0.00000) RY*(39)Co 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 58. (0.00000) RY*(40)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 60. (0.00000) RY*(42)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44)Co 1 s( 0.00%)p 1.00( 21.04%)d 0.00( 0.00%) f 3.75( 78.96%) 63. (0.00000) RY*(45)Co 1 s( 0.00%)p 1.00( 0.03%)d 0.00( 0.00%) f99.99( 99.97%) 64. (0.00000) RY*(46)Co 1 s( 0.00%)p 1.00( 21.04%)d 0.00( 0.00%) f 3.75( 78.96%) 65. (0.00000) RY*(47)Co 1 s( 0.00%)p 1.00( 0.03%)d 0.00( 0.00%) f99.99( 99.97%) 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 (Co) 1. CR ( 1)Co 1 1.00000 -277.43380 2. CR ( 2)Co 1 1.00000 -31.87480 3. CR ( 3)Co 1 1.00000 -0.18140 4. CR ( 4)Co 1 1.00000 -28.31593 5. CR ( 5)Co 1 0.99995 -2.32818 6. CR ( 6)Co 1 1.00000 -28.31593 7. CR ( 7)Co 1 0.99995 -2.32818 8. CR ( 8)Co 1 1.00000 -28.31593 9. CR ( 9)Co 1 0.99995 -2.32818 10. LP ( 1)Co 1 1.00000 -4.42342 11. LP ( 2)Co 1 1.00000 -0.19420 12. LP ( 3)Co 1 1.00000 -0.19420 13. LP ( 4)Co 1 1.00000 -0.19420 14. LP*( 5)Co 1 0.00005 3.24575 15. LP*( 6)Co 1 0.00005 3.24575 16. LP*( 7)Co 1 0.00005 3.24575 17. LP*( 8)Co 1 0.00000 553.07742 18. LP*( 9)Co 1 0.00000 358.66970 19. RY*( 1)Co 1 0.00000 0.34713 20. RY*( 2)Co 1 0.00000 2.25040 21. RY*( 3)Co 1 0.00000 13.44332 22. RY*( 4)Co 1 0.00000 0.49255 23. RY*( 5)Co 1 0.00000 26.69433 24. RY*( 6)Co 1 0.00000 2.64164 25. RY*( 7)Co 1 0.00000 2.25040 26. RY*( 8)Co 1 0.00000 13.44332 27. RY*( 9)Co 1 0.00000 0.49255 28. RY*( 10)Co 1 0.00000 26.69433 29. RY*( 11)Co 1 0.00000 2.64164 30. RY*( 12)Co 1 0.00000 1.53778 31. RY*( 13)Co 1 0.00000 13.44332 32. RY*( 14)Co 1 0.00000 0.49255 33. RY*( 15)Co 1 0.00000 26.69433 34. RY*( 16)Co 1 0.00000 2.64164 35. RY*( 17)Co 1 0.00000 0.39118 36. RY*( 18)Co 1 0.00000 1.91486 37. RY*( 19)Co 1 0.00000 5.71438 38. RY*( 20)Co 1 0.00000 0.39118 39. RY*( 21)Co 1 0.00000 1.91486 40. RY*( 22)Co 1 0.00000 5.71438 41. RY*( 23)Co 1 0.00000 0.39118 42. RY*( 24)Co 1 0.00000 1.91486 43. RY*( 25)Co 1 0.00000 5.71438 44. RY*( 26)Co 1 0.00000 0.00186 45. RY*( 27)Co 1 0.00000 0.42081 46. RY*( 28)Co 1 0.00000 1.93569 47. RY*( 29)Co 1 0.00000 5.77393 48. RY*( 30)Co 1 0.00000 0.00186 49. RY*( 31)Co 1 0.00000 0.42081 50. RY*( 32)Co 1 0.00000 1.93569 51. RY*( 33)Co 1 0.00000 5.77393 52. RY*( 34)Co 1 0.00000 1.70995 53. RY*( 35)Co 1 0.00000 4.39728 54. RY*( 36)Co 1 0.00000 21.11140 55. RY*( 37)Co 1 0.00000 4.27158 56. RY*( 38)Co 1 0.00000 53.00788 57. RY*( 39)Co 1 0.00000 4.27158 58. RY*( 40)Co 1 0.00000 4.17140 59. RY*( 41)Co 1 0.00000 4.19630 60. RY*( 42)Co 1 0.00000 4.14466 61. RY*( 43)Co 1 0.00000 4.18191 62. RY*( 44)Co 1 0.00000 3.45878 63. RY*( 45)Co 1 0.00000 4.32200 64. RY*( 46)Co 1 0.00000 3.45878 65. RY*( 47)Co 1 0.00000 4.32200 ------------------------------- Total Lewis 12.99985 ( 99.9989%) Valence non-Lewis 0.00015 ( 0.0011%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 13.00000 (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)\Co1(2)\BESSELMAN\24-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Co (doublet)\\0,2\Co\\Version=ES64L-G16RevC.01\State=2-A1G\HF =-1382.6934746\S2=1.757818\S2-1=0.\S2A=0.776226\RMSD=2.465e-09\Dipole= 0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(Co1)]\\@ The archive entry for this job was punched. THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 3.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:13:44 2023.