Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33273/Gau-1495448.inp" -scrdir="/scratch/webmo-1704971/33273/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1495449. 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 20-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; -- Sc -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Sc Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 21 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Sc(2) Framework group OH[O(Sc)] 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 21 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 0.1889610000D+06 0.5752436902D-03 0.2849140000D+05 0.4440881288D-02 0.6572430000D+04 0.2254955266D-01 0.1881030000D+04 0.9065840557D-01 0.6179790000D+03 0.2883581570D+00 0.2251270000D+03 0.6805593050D+00 S 1 1.00 0.000000000000 0.8856640000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.3658190000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1103580000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4490630000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1129350000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4546130000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.7753300000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3079000000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.9237000000D-02 0.1000000000D+01 P 5 1.00 0.000000000000 0.1113820000D+04 0.3262255131D-02 0.2662440000D+03 0.2580546211D-01 0.8657630000D+02 0.1188309347D+00 0.3259340000D+02 0.3516798805D+00 0.1321900000D+02 0.6219789301D+00 P 1 1.00 0.000000000000 0.5583570000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2185940000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8950110000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3519750000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.8974800000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3103200000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.2242830000D+02 0.5382376131D-01 0.6034790000D+01 0.2843101859D+00 0.1979050000D+01 0.7895744574D+00 D 1 1.00 0.000000000000 0.6667500000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2182310000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.5880000000D-01 0.1000000000D+01 F 1 1.00 0.000000000000 0.1200000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.3000000000D+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 11 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= 1.18D-02 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= 9.24D-03 ExpMax= 1.89D+05 ExpMxC= 6.57D+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) (A1G) (T2G) Virtual (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (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) (A1G) Virtual (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4272144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(UB3LYP) = -760.620715594 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0012 = 0.0000 = 0.0000 = 0.5000 = 0.8111 S= 0.5301 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.8111, after 0.7501 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (?A) (?B) Virtual (?B) (?A) (?A) (?B) (?C) (?C) (?C) (?B) (?A) (?B) (?B) (?A) (?A) (?C) (?C) (?C) (?B) (?A) (?B) (?A) (?A) (?B) (A2U) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A1G) (T2G) (EG) (T2G) (T2G) (EG) (A2U) (?D) (?D) (?D) (?D) (?D) (?D) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (T1U) (T1U) (T1U) (?A) Virtual (?A) (?B) (?B) (?A) (?C) (?C) (?C) (?B) (?A) (?A) (?C) (?A) (?B) (?B) (?A) (?C) (?C) (?B) (?A) (?B) (?B) (?A) (?B) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (?C) (?C) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (?D) (?D) (?D) (?D) (A2U) (?D) (?D) (?D) (?D) (?D) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -161.70647 -17.61753 -14.55148 -14.54272 -14.54272 Alpha occ. eigenvalues -- -2.12198 -1.31818 -1.31442 -1.31442 -0.18481 Alpha occ. eigenvalues -- -0.17085 Alpha virt. eigenvalues -- -0.08061 -0.07534 -0.07534 -0.05664 -0.03961 Alpha virt. eigenvalues -- -0.03961 -0.03806 0.00098 0.10286 0.10921 Alpha virt. eigenvalues -- 0.11097 0.11226 0.11226 0.11347 0.11347 Alpha virt. eigenvalues -- 0.11469 0.11779 0.67146 0.68948 0.69265 Alpha virt. eigenvalues -- 0.69265 0.70581 0.79680 0.79790 0.79790 Alpha virt. eigenvalues -- 0.80715 0.81219 0.81219 0.81772 0.97800 Alpha virt. eigenvalues -- 0.98097 0.98097 1.57988 2.93540 2.94661 Alpha virt. eigenvalues -- 2.95235 2.95235 2.97288 3.25271 3.25517 Alpha virt. eigenvalues -- 3.25517 3.25887 3.27304 3.27304 3.27799 Alpha virt. eigenvalues -- 4.85451 4.86605 4.86605 15.91346 21.42274 Alpha virt. eigenvalues -- 21.43647 21.43647 99.64583 550.95726 Beta occ. eigenvalues -- -161.70666 -17.60953 -14.55009 -14.53333 -14.53333 Beta occ. eigenvalues -- -2.09224 -1.31093 -1.26987 -1.26987 -0.16502 Beta virt. eigenvalues -- -0.06968 -0.06424 -0.06424 -0.04938 -0.04300 Beta virt. eigenvalues -- -0.03252 -0.03252 -0.03214 0.00172 0.11099 Beta virt. eigenvalues -- 0.11101 0.11424 0.11429 0.11429 0.11999 Beta virt. eigenvalues -- 0.12205 0.12205 0.12530 0.69402 0.69862 Beta virt. eigenvalues -- 0.69862 0.71128 0.72362 0.80793 0.81039 Beta virt. eigenvalues -- 0.81039 0.81557 0.82195 0.83311 0.83311 Beta virt. eigenvalues -- 0.97722 1.00279 1.00279 1.59785 2.95785 Beta virt. eigenvalues -- 2.96330 2.96330 2.97865 2.99745 3.27313 Beta virt. eigenvalues -- 3.27548 3.27548 3.28010 3.29708 3.31439 Beta virt. eigenvalues -- 3.31439 4.85917 4.89335 4.89335 15.92664 Beta virt. eigenvalues -- 21.42632 21.45159 21.45159 99.64950 550.95784 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -161.70647 -17.61753 -14.55148 -14.54272 -14.54272 1 1 Sc 1S 0.43488 -0.14006 0.00000 0.00000 0.00000 2 2S 0.41607 -0.22040 0.00000 0.00000 0.00000 3 3S 0.24550 -0.12679 0.00000 0.00000 0.00000 4 4S 0.01980 0.47443 0.00000 0.00000 0.00000 5 5S -0.00422 0.63084 0.00000 0.00000 0.00000 6 6S 0.00135 0.06456 0.00000 0.00000 0.00000 7 7S -0.00068 -0.01760 0.00000 0.00000 0.00000 8 8S 0.00024 0.00530 0.00000 0.00000 0.00000 9 9S -0.00016 -0.00345 0.00000 0.00000 0.00000 10 10S 0.00004 0.00094 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.68256 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.68256 13 11PZ 0.00000 0.00000 0.68245 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.35416 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.35416 16 12PZ 0.00000 0.00000 0.35435 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.08648 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.08648 19 13PZ 0.00000 0.00000 0.08642 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 -0.00880 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 -0.00880 22 14PZ 0.00000 0.00000 -0.00887 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00373 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00373 25 15PZ 0.00000 0.00000 0.00367 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 -0.00116 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 -0.00116 28 16PZ 0.00000 0.00000 -0.00117 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00045 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00045 31 17PZ 0.00000 0.00000 0.00044 0.00000 0.00000 32 18D 0 0.00000 0.00037 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 -0.00019 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 0.00008 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 -0.00002 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 -0.00000 -0.00000 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 0.00009 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 -0.00028 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00028 59 23F 0 0.00000 0.00000 -0.00003 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00002 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 -0.00002 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O O Eigenvalues -- -2.12198 -1.31818 -1.31442 -1.31442 -0.18481 1 1 Sc 1S 0.05147 0.00000 0.00000 0.00000 0.00000 2 2S 0.08467 0.00000 0.00000 0.00000 0.00000 3 3S 0.05362 0.00000 0.00000 0.00000 0.00000 4 4S -0.26459 0.00000 0.00000 0.00000 0.00000 5 5S -0.48899 0.00000 0.00000 0.00000 0.00000 6 6S 0.64773 0.00000 0.00000 0.00000 0.00000 7 7S 0.58656 0.00000 0.00000 0.00000 0.00000 8 8S 0.02264 0.00000 0.00000 0.00000 0.00000 9 9S -0.00931 0.00000 0.00000 0.00000 0.00000 10 10S 0.00212 0.00000 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 -0.25868 0.00000 12 11PY 0.00000 0.00000 -0.25868 0.00000 0.00000 13 11PZ 0.00000 -0.25934 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 -0.13271 0.00000 15 12PY 0.00000 0.00000 -0.13271 0.00000 0.00000 16 12PZ 0.00000 -0.13326 0.00000 0.00000 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0.00000 47 21D 0 0.00000 0.00206 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 0.00735 -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 0.15493 47 21D 0 0.00000 0.00237 48 21D+1 0.00000 -0.00000 0.00000 49 21D-1 0.00000 -0.00000 0.00000 0.00000 50 21D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 51 21D-2 0.02806 -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 0.02077 52 22F 0 0.00000 0.00004 53 22F+1 0.00000 -0.00000 0.00003 54 22F-1 0.00000 0.00000 -0.00000 0.00003 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 0.00004 58 22F-3 -0.00000 -0.00000 0.00004 59 23F 0 -0.00000 0.00000 0.00000 0.00001 60 23F+1 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 -0.00000 65 23F-3 0.00000 0.00000 0.00001 0.00000 0.00000 61 62 63 64 65 61 23F-1 0.00001 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 0.00002 65 23F-3 -0.00000 -0.00000 0.00000 0.00000 0.00002 Gross orbital populations: Total Alpha Beta Spin 1 1 Sc 1S 0.82232 0.41116 0.41116 -0.00000 2 2S 0.81552 0.40776 0.40776 0.00000 3 3S 0.32196 0.16099 0.16096 0.00003 4 4S 0.87422 0.43691 0.43731 -0.00040 5 5S 1.11270 0.55642 0.55628 0.00013 6 6S 1.05960 0.53076 0.52884 0.00192 7 7S 0.96444 0.48132 0.48312 -0.00180 8 8S 1.25014 0.65037 0.59977 0.05060 9 9S 0.72913 0.34966 0.37947 -0.02981 10 10S 0.01526 0.00814 0.00712 0.00101 11 11PX 1.37849 0.68899 0.68950 -0.00050 12 11PY 1.37849 0.68899 0.68950 -0.00050 13 11PZ 1.37809 0.68910 0.68899 0.00011 14 12PX 0.56769 0.28394 0.28375 0.00018 15 12PY 0.56769 0.28394 0.28375 0.00018 16 12PZ 0.56799 0.28392 0.28407 -0.00015 17 13PX 0.47832 0.23882 0.23950 -0.00069 18 13PY 0.47832 0.23882 0.23950 -0.00069 19 13PZ 0.47847 0.23975 0.23872 0.00103 20 14PX 1.05773 0.52943 0.52830 0.00113 21 14PY 1.05773 0.52943 0.52830 0.00113 22 14PZ 1.06557 0.53459 0.53098 0.00361 23 15PX 0.50603 0.25297 0.25306 -0.00009 24 15PY 0.50603 0.25297 0.25306 -0.00009 25 15PZ 0.49913 0.24765 0.25148 -0.00383 26 16PX 0.01232 0.00613 0.00619 -0.00006 27 16PY 0.01232 0.00613 0.00619 -0.00006 28 16PZ 0.01131 0.00526 0.00604 -0.00078 29 17PX -0.00070 -0.00034 -0.00036 0.00003 30 17PY -0.00070 -0.00034 -0.00036 0.00003 31 17PZ -0.00062 -0.00029 -0.00033 0.00005 32 18D 0 0.00646 0.00162 0.00483 -0.00321 33 18D+1 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 35 18D+2 -0.00000 0.00000 -0.00000 0.00000 36 18D-2 0.26359 0.26359 0.00000 0.26359 37 19D 0 0.00995 0.00226 0.00769 -0.00543 38 19D+1 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 40 19D+2 -0.00000 -0.00000 -0.00000 0.00000 41 19D-2 0.37531 0.37531 0.00000 0.37531 42 20D 0 0.01346 0.00215 0.01131 -0.00916 43 20D+1 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 45 20D+2 -0.00000 -0.00000 -0.00000 0.00000 46 20D-2 0.30390 0.30390 0.00000 0.30390 47 21D 0 0.00484 0.00048 0.00436 -0.00388 48 21D+1 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 50 21D+2 -0.00000 0.00000 -0.00000 0.00000 51 21D-2 0.05720 0.05720 -0.00000 0.05720 52 22F 0 0.00004 0.00001 0.00003 -0.00003 53 22F+1 0.00003 0.00000 0.00003 -0.00003 54 22F-1 0.00003 0.00000 0.00003 -0.00003 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 0.00005 0.00004 0.00001 0.00003 58 22F-3 0.00005 0.00004 0.00001 0.00003 59 23F 0 0.00001 -0.00000 0.00001 -0.00001 60 23F+1 0.00001 0.00000 0.00001 -0.00001 61 23F-1 0.00001 0.00000 0.00001 -0.00001 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 0.00003 0.00002 0.00000 0.00002 65 23F-3 0.00003 0.00002 0.00000 0.00002 Condensed to atoms (all electrons): 1 1 Sc 21.000000 Atomic-Atomic Spin Densities. 1 1 Sc 1.000000 Mulliken charges and spin densities: 1 2 1 Sc -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 Sc -0.000000 1.000000 Electronic spatial extent (au): = 50.0164 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= -22.4999 YY= -22.4999 ZZ= -22.2740 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0753 YY= -0.0753 ZZ= 0.1506 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= -70.6159 YYYY= -70.6159 ZZZZ= -75.1442 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -24.8495 XXZZ= -24.2151 YYZZ= -24.2151 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.800347623830D+03 KE= 7.597426883409D+02 Symmetry AG KE= 5.094165951899D+02 Symmetry B1G KE= 2.963859762756D+00 Symmetry B2G KE= 5.989289975847D-33 Symmetry B3G KE= 5.989289975847D-33 Symmetry AU KE= 4.103692831779D-36 Symmetry B1U KE= 8.245470270407D+01 Symmetry B2U KE= 8.245376534212D+01 Symmetry B3U KE= 8.245376534212D+01 Symmetry AG SP=-1.493651998616D-14 Symmetry B1G SP= 1.000000000000D+00 Symmetry B2G SP= 1.752776401216D-33 Symmetry B3G SP= 1.752776401216D-33 Symmetry AU SP=-3.735726917769D-37 Symmetry B1U SP=-5.086054645058D-15 Symmetry B2U SP= 9.843583630549D-15 Symmetry B3U SP=-2.239955202827D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -161.706466 210.741806 2 (A1G)--O -17.617528 36.032617 3 (T1U)--O -14.551485 35.120432 4 (T1U)--O -14.542718 35.124970 5 (T1U)--O -14.542718 35.124970 6 (A1G)--O -2.121979 7.181073 7 (T1U)--O -1.318176 6.118859 8 (T1U)--O -1.314424 6.084865 9 (T1U)--O -1.314424 6.084865 10 O -0.184808 2.963860 11 O -0.170850 0.741976 12 V -0.080609 2.640097 13 V -0.075340 2.609803 14 V -0.075340 2.609803 15 V -0.056636 2.459274 16 V -0.039606 0.376850 17 V -0.039606 0.376850 18 V -0.038064 0.358414 19 V 0.000977 0.104818 20 V 0.102865 0.669675 21 V 0.109213 0.661650 22 V 0.110972 0.862703 23 V 0.112264 0.889283 24 V 0.112264 0.889283 25 V 0.113473 0.707774 26 V 0.113473 0.707774 27 V 0.114693 0.709332 28 V 0.117789 0.981164 29 V 0.671462 2.793022 30 V 0.689476 2.877681 31 V 0.692653 2.890592 32 V 0.692653 2.890592 33 V 0.705809 2.931983 34 (A2U)--V 0.796795 1.369273 35 V 0.797896 1.374756 36 V 0.797896 1.374756 37 V 0.807147 1.368748 38 V 0.812192 1.369262 39 V 0.812192 1.369262 40 V 0.817720 1.367537 41 V 0.977999 4.208645 42 V 0.980965 4.217594 43 V 0.980965 4.217594 44 (A1G)--V 1.579879 8.109122 45 (T2G)--V 2.935397 9.619338 46 (EG)--V 2.946608 9.649197 47 (T2G)--V 2.952349 9.656217 48 (T2G)--V 2.952349 9.656217 49 (EG)--V 2.972879 9.673474 50 (A2U)--V 3.252713 5.757437 51 V 3.255166 5.757393 52 V 3.255166 5.757393 53 V 3.258873 5.758227 54 V 3.273040 5.759071 55 V 3.273040 5.759071 56 V 3.277990 5.759173 57 (T1U)--V 4.854508 15.256256 58 (T1U)--V 4.866046 15.263158 59 (T1U)--V 4.866046 15.263158 60 (A1G)--V 15.913464 55.497174 61 (T1U)--V 21.422736 64.635563 62 (T1U)--V 21.436467 64.625492 63 (T1U)--V 21.436467 64.625492 64 (A1G)--V 99.645834 233.720930 65 (A1G)--V 550.957258 1096.108487 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -161.706659 210.741706 2 (A1G)--O -17.609532 36.057015 3 (T1U)--O -14.550089 35.128699 4 (T1U)--O -14.533327 35.157609 5 (T1U)--O -14.533327 35.157609 6 O -2.092235 7.176589 7 (T1U)--O -1.310932 6.086713 8 (T1U)--O -1.269866 6.086322 9 (T1U)--O -1.269866 6.086322 10 O -0.165022 0.743814 11 V -0.069676 2.479462 12 V -0.064243 2.505847 13 V -0.064243 2.505847 14 V -0.049384 2.441010 15 V -0.043004 0.381489 16 V -0.032518 0.330022 17 V -0.032518 0.330022 18 V -0.032145 2.267678 19 V 0.001720 0.108804 20 V 0.110994 0.787820 21 V 0.111012 0.697323 22 V 0.114238 0.822806 23 V 0.114292 0.955099 24 V 0.114292 0.955099 25 V 0.119994 1.003961 26 V 0.122048 0.725411 27 V 0.122048 0.725411 28 V 0.125303 1.125815 29 V 0.694017 2.915747 30 V 0.698617 2.922027 31 V 0.698617 2.922027 32 V 0.711277 2.937201 33 V 0.723623 2.983205 34 V 0.807930 1.374205 35 V 0.810394 1.370452 36 V 0.810394 1.370452 37 V 0.815570 1.367042 38 (A2U)--V 0.821951 1.365880 39 V 0.833107 1.366994 40 V 0.833107 1.366994 41 V 0.977224 4.211096 42 V 1.002786 4.234581 43 V 1.002786 4.234581 44 (T2G)--V 1.597850 8.125724 45 (T2G)--V 2.957848 9.661081 46 (T2G)--V 2.963304 9.662922 47 (T2G)--V 2.963304 9.662922 48 (T2G)--V 2.978649 9.663722 49 (T2G)--V 2.997451 9.669196 50 V 3.273129 5.760588 51 V 3.275481 5.760292 52 V 3.275481 5.760292 53 V 3.280097 5.759668 54 (A2U)--V 3.297083 5.760831 55 V 3.314392 5.761981 56 V 3.314392 5.761981 57 V 4.859168 15.264344 58 V 4.893349 15.264716 59 V 4.893349 15.264716 60 (A1G)--V 15.926643 55.485002 61 (T1U)--V 21.426316 64.630019 62 (T1U)--V 21.451591 64.602806 63 (T1U)--V 21.451591 64.602806 64 (A1G)--V 99.649497 233.715953 65 (A1G)--V 550.957844 1096.107810 Total kinetic energy from orbitals= 7.597426883409D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Sc(45) -0.01311 -14.26142 -5.08883 -4.75710 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.297609 0.297609 -0.595217 -------------------------------------------------------- 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 -0.5952 -77.267 -27.571 -25.773 0.0000 0.0000 1.0000 1 Sc(45) Bbb 0.2976 38.633 13.785 12.887 1.0000 0.0000 0.0000 Bcc 0.2976 38.633 13.785 12.887 -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: Sc 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 Sc 1 S Cor( 1S) 2.00000 2 Sc 1 S Cor( 2S) 2.00000 3 Sc 1 S Cor( 3S) 1.99987 4 Sc 1 S Val( 4S) 1.96524 5 Sc 1 S Ryd( 5S) 0.00019 6 Sc 1 S Ryd( 6S) 0.00000 7 Sc 1 S Ryd( 8S) 0.00000 8 Sc 1 S Ryd( 7S) 0.00000 9 Sc 1 S Ryd(10S) 0.00000 10 Sc 1 S Ryd( 9S) 0.00000 11 Sc 1 px Cor( 2p) 2.00000 12 Sc 1 px Cor( 3p) 1.99988 13 Sc 1 px Val( 4p) 0.00000 14 Sc 1 px Ryd( 5p) 0.00000 15 Sc 1 px Ryd( 6p) 0.00000 16 Sc 1 px Ryd( 7p) 0.00000 17 Sc 1 px Ryd( 8p) 0.00000 18 Sc 1 py Cor( 2p) 2.00000 19 Sc 1 py Cor( 3p) 1.99988 20 Sc 1 py Val( 4p) 0.00000 21 Sc 1 py Ryd( 5p) 0.00000 22 Sc 1 py Ryd( 6p) 0.00000 23 Sc 1 py Ryd( 7p) 0.00000 24 Sc 1 py Ryd( 8p) 0.00000 25 Sc 1 pz Cor( 2p) 2.00000 26 Sc 1 pz Cor( 3p) 1.99993 27 Sc 1 pz Val( 4p) 0.00002 28 Sc 1 pz Ryd( 5p) 0.00000 29 Sc 1 pz Ryd( 7p) 0.00000 30 Sc 1 pz Ryd( 6p) 0.00000 31 Sc 1 pz Ryd( 8p) 0.00000 32 Sc 1 dxy Val( 3d) 0.99997 33 Sc 1 dxy Ryd( 4d) 0.00003 34 Sc 1 dxy Ryd( 5d) 0.00000 35 Sc 1 dxy Ryd( 6d) 0.00000 36 Sc 1 dxz Val( 3d) 0.00000 37 Sc 1 dxz Ryd( 4d) 0.00000 38 Sc 1 dxz Ryd( 6d) 0.00000 39 Sc 1 dxz Ryd( 5d) 0.00000 40 Sc 1 dyz Val( 3d) 0.00000 41 Sc 1 dyz Ryd( 4d) 0.00000 42 Sc 1 dyz Ryd( 5d) 0.00000 43 Sc 1 dyz Ryd( 6d) 0.00000 44 Sc 1 dx2y2 Ryd( 6d) 0.00000 45 Sc 1 dx2y2 Ryd( 4d) 0.00000 46 Sc 1 dx2y2 Ryd( 5d) 0.00000 47 Sc 1 dx2y2 Val( 3d) 0.00000 48 Sc 1 dz2 Val( 3d) 0.03348 49 Sc 1 dz2 Ryd( 4d) 0.00123 50 Sc 1 dz2 Ryd( 5d) 0.00001 51 Sc 1 dz2 Ryd( 6d) 0.00000 52 Sc 1 f(0) Ryd( 4f) 0.00005 53 Sc 1 f(0) Ryd( 5f) 0.00000 54 Sc 1 f(C1) Ryd( 4f) 0.00004 55 Sc 1 f(C1) Ryd( 5f) 0.00000 56 Sc 1 f(S1) Ryd( 4f) 0.00004 57 Sc 1 f(S1) Ryd( 5f) 0.00000 58 Sc 1 f(C2) Ryd( 5f) 0.00000 59 Sc 1 f(C2) Ryd( 4f) 0.00000 60 Sc 1 f(S2) Ryd( 4f) 0.00000 61 Sc 1 f(S2) Ryd( 5f) 0.00000 62 Sc 1 f(C3) Ryd( 4f) 0.00007 63 Sc 1 f(C3) Ryd( 5f) 0.00000 64 Sc 1 f(S3) Ryd( 4f) 0.00007 65 Sc 1 f(S3) Ryd( 5f) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sc 1 -0.00000 17.99956 2.99870 0.00174 21.00000 ======================================================================= * Total * -0.00000 17.99956 2.99870 0.00174 21.00000 Natural Population -------------------------------------------------------- Core 17.99956 ( 99.9976% of 18) Valence 2.99870 ( 99.9567% of 3) Natural Minimal Basis 20.99826 ( 99.9917% of 21) Natural Rydberg Basis 0.00174 ( 0.0083% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sc 1 [core]4S( 1.97)3d( 1.03) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sc 1 S Cor( 1S) 1.00000 -161.70502 2 Sc 1 S Cor( 2S) 1.00000 -17.59281 3 Sc 1 S Cor( 3S) 0.99995 -2.14377 4 Sc 1 S Val( 4S) 0.99344 -0.17457 5 Sc 1 S Ryd( 5S) 0.00009 0.09047 6 Sc 1 S Ryd( 7S) 0.00000 8.76434 7 Sc 1 S Ryd( 9S) 0.00000 111.29480 8 Sc 1 S Ryd( 6S) 0.00000 3.68033 9 Sc 1 S Ryd( 8S) 0.00000 24.44502 10 Sc 1 S Ryd(10S) 0.00000 519.93166 11 Sc 1 px Cor( 2p) 1.00000 -14.53613 12 Sc 1 px Cor( 3p) 0.99994 -1.32082 13 Sc 1 px Val( 4p) 0.00000 0.36231 14 Sc 1 px Ryd( 6p) 0.00000 5.60780 15 Sc 1 px Ryd( 8p) 0.00000 11.76964 16 Sc 1 px Ryd( 5p) 0.00000 2.74536 17 Sc 1 px Ryd( 7p) 0.00000 6.87194 18 Sc 1 py Cor( 2p) 1.00000 -14.53613 19 Sc 1 py Cor( 3p) 0.99994 -1.32082 20 Sc 1 py Val( 4p) 0.00000 0.36231 21 Sc 1 py Ryd( 6p) 0.00000 5.60780 22 Sc 1 py Ryd( 8p) 0.00000 11.76964 23 Sc 1 py Ryd( 5p) 0.00000 2.74536 24 Sc 1 py Ryd( 7p) 0.00000 6.87194 25 Sc 1 pz Cor( 2p) 1.00000 -14.54495 26 Sc 1 pz Cor( 3p) 0.99998 -1.32465 27 Sc 1 pz Val( 4p) 0.00002 0.36396 28 Sc 1 pz Ryd( 6p) 0.00000 5.59639 29 Sc 1 pz Ryd( 8p) 0.00000 11.76107 30 Sc 1 pz Ryd( 5p) 0.00000 2.74417 31 Sc 1 pz Ryd( 7p) 0.00000 6.86625 32 Sc 1 dxy Val( 3d) 0.99997 -0.18479 33 Sc 1 dxy Ryd( 4d) 0.00003 0.24686 34 Sc 1 dxy Ryd( 5d) 0.00000 0.53308 35 Sc 1 dxy Ryd( 6d) 0.00000 2.92977 36 Sc 1 dxz Val( 3d) 0.00000 -0.07316 37 Sc 1 dxz Ryd( 4d) 0.00000 0.26615 38 Sc 1 dxz Ryd( 5d) 0.00000 0.54234 39 Sc 1 dxz Ryd( 6d) 0.00000 2.94659 40 Sc 1 dyz Val( 3d) 0.00000 -0.07316 41 Sc 1 dyz Ryd( 4d) 0.00000 0.26615 42 Sc 1 dyz Ryd( 5d) 0.00000 0.54234 43 Sc 1 dyz Ryd( 6d) 0.00000 2.94659 44 Sc 1 dx2y2 Ryd( 3d) 0.00000 -0.05239 45 Sc 1 dx2y2 Val( 4d) 0.00000 0.27627 46 Sc 1 dx2y2 Ryd( 5d) 0.00000 0.54889 47 Sc 1 dx2y2 Ryd( 6d) 0.00000 2.96707 48 Sc 1 dz2 Val( 3d) 0.00650 -0.07947 49 Sc 1 dz2 Ryd( 4d) 0.00002 0.26356 50 Sc 1 dz2 Ryd( 5d) 0.00000 0.54085 51 Sc 1 dz2 Ryd( 6d) 0.00000 2.94086 52 Sc 1 f(0) Ryd( 4f) 0.00001 1.97280 53 Sc 1 f(0) Ryd( 5f) 0.00000 2.09320 54 Sc 1 f(C1) Ryd( 4f) 0.00000 1.97493 55 Sc 1 f(C1) Ryd( 5f) 0.00000 2.09478 56 Sc 1 f(S1) Ryd( 4f) 0.00000 1.97493 57 Sc 1 f(S1) Ryd( 5f) 0.00000 2.09478 58 Sc 1 f(C2) Ryd( 4f) 0.00000 1.99065 59 Sc 1 f(C2) Ryd( 5f) 0.00000 2.10506 60 Sc 1 f(S2) Ryd( 4f) 0.00000 1.96267 61 Sc 1 f(S2) Ryd( 5f) 0.00000 2.08683 62 Sc 1 f(C3) Ryd( 4f) 0.00006 1.97345 63 Sc 1 f(C3) Ryd( 5f) 0.00000 2.09525 64 Sc 1 f(S3) Ryd( 4f) 0.00006 1.97345 65 Sc 1 f(S3) Ryd( 5f) 0.00000 2.09525 WARNING: Population inversion found on atom Sc 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sc 1 -0.50000 8.99980 1.99993 0.00028 11.00000 ======================================================================= * Total * -0.50000 8.99980 1.99993 0.00028 11.00000 Natural Population -------------------------------------------------------- Core 8.99980 ( 99.9977% of 9) Valence 1.99993 ( 99.9964% of 2) Natural Minimal Basis 10.99972 ( 99.9975% of 11) Natural Rydberg Basis 0.00028 ( 0.0025% of 11) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sc 1 [core]4S( 0.99)3d( 1.01) 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 10.99980 0.00020 9 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99980 ( 99.998% of 9) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 10.99980 ( 99.998% of 11) ----------------------------------------------------- Valence non-Lewis 0.00020 ( 0.002% of 11) Rydberg non-Lewis 0.00000 ( 0.000% of 11) ================== ============================ Total non-Lewis 0.00020 ( 0.002% of 11) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Sc 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)Sc 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99995) CR ( 3)Sc 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)Sc 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99994) CR ( 5)Sc 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)Sc 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. (0.99994) CR ( 7)Sc 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)Sc 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)Sc 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)Sc 1 s( 99.35%)p 0.00( 0.00%)d 0.01( 0.65%) 0.0000 0.0000 -0.0000 0.9967 0.0096 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0803 -0.0033 -0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2)Sc 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 -0.0058 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. (0.00006) LP*( 3)Sc 1 s( 0.00%)p 1.00( 2.03%)d 0.00( 0.00%) f48.30( 97.97%) 13. (0.00006) LP*( 4)Sc 1 s( 0.00%)p 1.00( 2.03%)d 0.00( 0.00%) f48.30( 97.97%) 14. (0.00005) LP*( 5)Sc 1 s( 1.23%)p 0.00( 0.00%)d80.05( 98.77%) 15. (0.00002) LP*( 6)Sc 1 s( 0.00%)p 1.00( 72.05%)d 0.00( 0.00%) f 0.39( 27.95%) 16. (0.00000) LP*( 7)Sc 1 s(100.00%) 17. (0.00000) LP*( 8)Sc 1 s(100.00%) 18. (0.00000) LP*( 9)Sc 1 s( 0.00%)p 1.00( 98.09%)d 0.00( 0.00%) f 0.02( 1.91%) 19. (0.00000) RY*( 1)Sc 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.00%) f 0.00( 0.16%) 20. (0.00000) RY*( 2)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 21. (0.00000) RY*( 3)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 22. (0.00000) RY*( 4)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 23. (0.00000) RY*( 5)Sc 1 s( 0.00%)p 1.00( 98.09%)d 0.00( 0.00%) f 0.02( 1.91%) 24. (0.00000) RY*( 6)Sc 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.00%) f 0.00( 0.16%) 25. (0.00000) RY*( 7)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 26. (0.00000) RY*( 8)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 27. (0.00000) RY*( 9)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 28. (0.00000) RY*(10)Sc 1 s( 99.29%)p 0.00( 0.00%)d 0.01( 0.71%) 29. (0.00000) RY*(11)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 30. (0.00000) RY*(12)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 31. (0.00000) RY*(13)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 32. (0.00000) RY*(14)Sc 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(16)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(17)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(18)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Sc 1 s( 99.95%)p 0.00( 0.00%)d 0.00( 0.05%) 49. (0.00000) RY*(31)Sc 1 s( 0.13%)p 0.00( 0.00%)d99.99( 99.87%) 50. (0.00000) RY*(32)Sc 1 s( 0.04%)p 0.00( 0.00%)d99.99( 99.96%) 51. (0.00000) RY*(33)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Sc 1 s( 0.00%)p 1.00( 24.34%)d 0.00( 0.00%) f 3.11( 75.66%) 53. (0.00000) RY*(35)Sc 1 s( 0.00%)p 1.00( 3.61%)d 0.00( 0.00%) f26.74( 96.39%) 54. (0.00000) RY*(36)Sc 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 55. (0.00000) RY*(37)Sc 1 s( 0.00%)p 1.00( 0.03%)d 0.00( 0.00%) f99.99( 99.97%) 56. (0.00000) RY*(38)Sc 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 57. (0.00000) RY*(39)Sc 1 s( 0.00%)p 1.00( 0.03%)d 0.00( 0.00%) f99.99( 99.97%) 58. (0.00000) RY*(40)Sc 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41)Sc 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 60. (0.00000) RY*(42)Sc 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Sc 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44)Sc 1 s(100.00%) 63. (0.00000) RY*(45)Sc 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 64. (0.00000) RY*(46)Sc 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 65. (0.00000) RY*(47)Sc 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 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 (Sc) 1. CR ( 1)Sc 1 1.00000 -161.70502 2. CR ( 2)Sc 1 1.00000 -17.59281 3. CR ( 3)Sc 1 0.99995 -2.14377 4. CR ( 4)Sc 1 1.00000 -14.53613 5. CR ( 5)Sc 1 0.99994 -1.32082 6. CR ( 6)Sc 1 1.00000 -14.53613 7. CR ( 7)Sc 1 0.99994 -1.32082 8. CR ( 8)Sc 1 1.00000 -14.54495 9. CR ( 9)Sc 1 0.99998 -1.32465 10. LP ( 1)Sc 1 1.00000 -0.17510 11. LP ( 2)Sc 1 1.00000 -0.18481 12. LP*( 3)Sc 1 0.00006 1.73245 13. LP*( 4)Sc 1 0.00006 1.73245 14. LP*( 5)Sc 1 0.00005 0.02308 15. LP*( 6)Sc 1 0.00002 1.06720 16. LP*( 7)Sc 1 0.00000 24.44502 17. LP*( 8)Sc 1 0.00000 519.93166 18. LP*( 9)Sc 1 0.00000 0.39477 19. RY*( 1)Sc 1 0.00000 5.60644 20. RY*( 2)Sc 1 0.00000 11.76997 21. RY*( 3)Sc 1 0.00000 2.74506 22. RY*( 4)Sc 1 0.00000 6.87192 23. RY*( 5)Sc 1 0.00000 0.39477 24. RY*( 6)Sc 1 0.00000 5.60644 25. RY*( 7)Sc 1 0.00000 11.76997 26. RY*( 8)Sc 1 0.00000 2.74506 27. RY*( 9)Sc 1 0.00000 6.87192 28. RY*( 10)Sc 1 0.00000 0.08984 29. RY*( 11)Sc 1 0.00000 5.59887 30. RY*( 12)Sc 1 0.00000 11.76256 31. RY*( 13)Sc 1 0.00000 2.74662 32. RY*( 14)Sc 1 0.00000 6.86624 33. RY*( 15)Sc 1 0.00000 0.24687 34. RY*( 16)Sc 1 0.00000 0.53308 35. RY*( 17)Sc 1 0.00000 2.92977 36. RY*( 18)Sc 1 0.00000 -0.07316 37. RY*( 19)Sc 1 0.00000 0.26615 38. RY*( 20)Sc 1 0.00000 0.54234 39. RY*( 21)Sc 1 0.00000 2.94659 40. RY*( 22)Sc 1 0.00000 -0.07316 41. RY*( 23)Sc 1 0.00000 0.26615 42. RY*( 24)Sc 1 0.00000 0.54234 43. RY*( 25)Sc 1 0.00000 2.94659 44. RY*( 26)Sc 1 0.00000 -0.05239 45. RY*( 27)Sc 1 0.00000 0.27627 46. RY*( 28)Sc 1 0.00000 0.54889 47. RY*( 29)Sc 1 0.00000 2.96707 48. RY*( 30)Sc 1 0.00000 8.76001 49. RY*( 31)Sc 1 0.00000 0.22397 50. RY*( 32)Sc 1 0.00000 0.49855 51. RY*( 33)Sc 1 0.00000 2.92624 52. RY*( 34)Sc 1 0.00000 1.58371 53. RY*( 35)Sc 1 0.00000 1.77263 54. RY*( 36)Sc 1 0.00000 1.97470 55. RY*( 37)Sc 1 0.00000 2.08840 56. RY*( 38)Sc 1 0.00000 1.97470 57. RY*( 39)Sc 1 0.00000 2.08840 58. RY*( 40)Sc 1 0.00000 1.99065 59. RY*( 41)Sc 1 0.00000 2.10506 60. RY*( 42)Sc 1 0.00000 1.96267 61. RY*( 43)Sc 1 0.00000 2.08683 62. RY*( 44)Sc 1 0.00000 111.29480 63. RY*( 45)Sc 1 0.00000 2.31173 64. RY*( 46)Sc 1 0.00000 3.67978 65. RY*( 47)Sc 1 0.00000 2.31173 ------------------------------- Total Lewis 10.99980 ( 99.9981%) Valence non-Lewis 0.00020 ( 0.0019%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 11.00000 (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 Sc 1 S Cor( 1S) 1.00000 -161.70521 2 Sc 1 S Cor( 2S) 1.00000 -17.58525 3 Sc 1 S Cor( 3S) 0.99992 -2.11320 4 Sc 1 S Val( 4S) 0.97179 -0.16646 5 Sc 1 S Ryd( 5S) 0.00009 0.09569 6 Sc 1 S Ryd( 7S) 0.00000 8.77853 7 Sc 1 S Ryd( 9S) 0.00000 111.29764 8 Sc 1 S Ryd( 6S) 0.00000 3.68895 9 Sc 1 S Ryd( 8S) 0.00000 24.45228 10 Sc 1 S Ryd(10S) 0.00000 519.93345 11 Sc 1 px Cor( 2p) 1.00000 -14.52709 12 Sc 1 px Cor( 3p) 0.99995 -1.27593 13 Sc 1 px Val( 4p) 0.00000 0.38756 14 Sc 1 px Ryd( 6p) 0.00000 5.63208 15 Sc 1 px Ryd( 8p) 0.00000 11.78212 16 Sc 1 px Ryd( 5p) 0.00000 2.75483 17 Sc 1 px Ryd( 7p) 0.00000 6.88037 18 Sc 1 py Cor( 2p) 1.00000 -14.52709 19 Sc 1 py Cor( 3p) 0.99995 -1.27593 20 Sc 1 py Val( 4p) 0.00000 0.38756 21 Sc 1 py Ryd( 6p) 0.00000 5.63208 22 Sc 1 py Ryd( 8p) 0.00000 11.78212 23 Sc 1 py Ryd( 5p) 0.00000 2.75483 24 Sc 1 py Ryd( 7p) 0.00000 6.88037 25 Sc 1 pz Cor( 2p) 1.00000 -14.54364 26 Sc 1 pz Cor( 3p) 0.99995 -1.31722 27 Sc 1 pz Ryd( 4p) 0.00000 0.35862 28 Sc 1 pz Val( 6p) 0.00000 5.60117 29 Sc 1 pz Ryd( 8p) 0.00000 11.76272 30 Sc 1 pz Ryd( 5p) 0.00000 2.74027 31 Sc 1 pz Ryd( 7p) 0.00000 6.86757 32 Sc 1 dxy Val( 3d) 0.00000 -0.02441 33 Sc 1 dxy Ryd( 4d) 0.00000 0.28939 34 Sc 1 dxy Ryd( 5d) 0.00000 0.55745 35 Sc 1 dxy Ryd( 6d) 0.00000 2.99180 36 Sc 1 dxz Val( 3d) 0.00000 -0.06067 37 Sc 1 dxz Ryd( 4d) 0.00000 0.27058 38 Sc 1 dxz Ryd( 5d) 0.00000 0.54451 39 Sc 1 dxz Ryd( 6d) 0.00000 2.95755 40 Sc 1 dyz Val( 3d) 0.00000 -0.06067 41 Sc 1 dyz Ryd( 4d) 0.00000 0.27058 42 Sc 1 dyz Ryd( 5d) 0.00000 0.54451 43 Sc 1 dyz Ryd( 6d) 0.00000 2.95755 44 Sc 1 dx2y2 Ryd( 3d) 0.00000 -0.04479 45 Sc 1 dx2y2 Ryd( 4d) 0.00000 0.28041 46 Sc 1 dx2y2 Ryd( 5d) 0.00000 0.55195 47 Sc 1 dx2y2 Val( 6d) 0.00000 2.97296 48 Sc 1 dz2 Val( 3d) 0.02698 -0.06921 49 Sc 1 dz2 Ryd( 4d) 0.00121 0.26697 50 Sc 1 dz2 Ryd( 5d) 0.00000 0.54164 51 Sc 1 dz2 Ryd( 6d) 0.00000 2.95171 52 Sc 1 f(0) Ryd( 4f) 0.00005 1.98451 53 Sc 1 f(0) Ryd( 5f) 0.00000 2.09675 54 Sc 1 f(C1) Ryd( 4f) 0.00004 1.98793 55 Sc 1 f(C1) Ryd( 5f) 0.00000 2.09941 56 Sc 1 f(S1) Ryd( 4f) 0.00004 1.98793 57 Sc 1 f(S1) Ryd( 5f) 0.00000 2.09941 58 Sc 1 f(C2) Ryd( 4f) 0.00000 1.99198 59 Sc 1 f(C2) Ryd( 5f) 0.00000 2.10369 60 Sc 1 f(S2) Ryd( 4f) 0.00000 2.00686 61 Sc 1 f(S2) Ryd( 5f) 0.00000 2.11217 62 Sc 1 f(C3) Ryd( 4f) 0.00001 2.02208 63 Sc 1 f(C3) Ryd( 5f) 0.00000 2.12408 64 Sc 1 f(S3) Ryd( 4f) 0.00001 2.02208 65 Sc 1 f(S3) Ryd( 5f) 0.00000 2.12408 WARNING: Population inversion found on atom Sc 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sc 1 0.50000 8.99977 0.99877 0.00146 10.00000 ======================================================================= * Total * 0.50000 8.99977 0.99877 0.00146 10.00000 Natural Population -------------------------------------------------------- Core 8.99977 ( 99.9974% of 9) Valence 0.99877 ( 99.8772% of 1) Natural Minimal Basis 9.99854 ( 99.9854% of 10) Natural Rydberg Basis 0.00146 ( 0.0146% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sc 1 [core]4S( 0.97)3d( 0.03) 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 9.99977 0.00023 9 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99977 ( 99.997% of 9) Valence Lewis 1.00000 (100.000% of 1) ================== ============================ Total Lewis 9.99977 ( 99.998% of 10) ----------------------------------------------------- Valence non-Lewis 0.00023 ( 0.002% of 10) Rydberg non-Lewis 0.00000 ( 0.000% of 10) ================== ============================ Total non-Lewis 0.00023 ( 0.002% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Sc 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)Sc 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99992) CR ( 3)Sc 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)Sc 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)Sc 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)Sc 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)Sc 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)Sc 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)Sc 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)Sc 1 s( 97.19%)p 0.00( 0.00%)d 0.03( 2.81%) 0.0000 -0.0000 -0.0000 0.9858 -0.0097 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1642 0.0340 -0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.00008) LP*( 2)Sc 1 s( 0.80%)p 0.00( 0.00%)d99.99( 99.20%) 12. (0.00005) LP*( 3)Sc 1 s( 0.00%)p 1.00( 0.21%)d 0.00( 0.00%) f99.99( 99.79%) 13. (0.00005) LP*( 4)Sc 1 s( 0.00%)p 1.00( 2.11%)d 0.00( 0.00%) f46.36( 97.89%) 14. (0.00005) LP*( 5)Sc 1 s( 0.00%)p 1.00( 2.11%)d 0.00( 0.00%) f46.36( 97.89%) 15. (0.00000) LP*( 6)Sc 1 s(100.00%) 16. (0.00000) LP*( 7)Sc 1 s(100.00%) 17. (0.00000) LP*( 8)Sc 1 s( 0.00%)p 1.00( 97.83%)d 0.00( 0.00%) f 0.02( 2.17%) 18. (0.00000) LP*( 9)Sc 1 s( 0.00%)p 1.00( 99.48%)d 0.00( 0.00%) f 0.01( 0.52%) 19. (0.00000) RY*( 1)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 20. (0.00000) RY*( 2)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 21. (0.00000) RY*( 3)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 22. (0.00000) RY*( 4)Sc 1 s( 0.00%)p 1.00( 97.83%)d 0.00( 0.00%) f 0.02( 2.17%) 23. (0.00000) RY*( 5)Sc 1 s( 0.00%)p 1.00( 99.48%)d 0.00( 0.00%) f 0.01( 0.52%) 24. (0.00000) RY*( 6)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 25. (0.00000) RY*( 7)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 26. (0.00000) RY*( 8)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 27. (0.00000) RY*( 9)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 28. (0.00000) RY*(10)Sc 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.00%) f 0.00( 0.17%) 29. (0.00000) RY*(11)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 30. (0.00000) RY*(12)Sc 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.00%) f 0.00( 0.03%) 31. (0.00000) RY*(13)Sc 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 32. (0.00000) RY*(14)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(15)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(16)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(17)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(18)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Sc 1 s( 3.31%)p 0.00( 0.00%)d29.19( 96.69%) 49. (0.00000) RY*(31)Sc 1 s( 98.69%)p 0.00( 0.00%)d 0.01( 1.31%) 50. (0.00000) RY*(32)Sc 1 s( 0.03%)p 0.00( 0.00%)d99.99( 99.97%) 51. (0.00000) RY*(33)Sc 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Sc 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 53. (0.00000) RY*(35)Sc 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 54. (0.00000) RY*(36)Sc 1 s(100.00%) 55. (0.00000) RY*(37)Sc 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 56. (0.00000) RY*(38)Sc 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 57. (0.00000) RY*(39)Sc 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 58. (0.00000) RY*(40)Sc 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41)Sc 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 60. (0.00000) RY*(42)Sc 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Sc 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44)Sc 1 s( 0.00%)p 1.00( 0.56%)d 0.00( 0.00%) f99.99( 99.44%) 63. (0.00000) RY*(45)Sc 1 s( 0.00%)p 1.00( 0.01%)d 0.00( 0.00%) f99.99( 99.99%) 64. (0.00000) RY*(46)Sc 1 s( 0.00%)p 1.00( 0.56%)d 0.00( 0.00%) f99.99( 99.44%) 65. (0.00000) RY*(47)Sc 1 s( 0.00%)p 1.00( 0.01%)d 0.00( 0.00%) f99.99( 99.99%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Sc) 1. CR ( 1)Sc 1 1.00000 -161.70521 2. CR ( 2)Sc 1 1.00000 -17.58525 3. CR ( 3)Sc 1 0.99992 -2.11320 4. CR ( 4)Sc 1 1.00000 -14.52709 5. CR ( 5)Sc 1 0.99995 -1.27593 6. CR ( 6)Sc 1 1.00000 -14.52709 7. CR ( 7)Sc 1 0.99995 -1.27593 8. CR ( 8)Sc 1 1.00000 -14.54364 9. CR ( 9)Sc 1 0.99995 -1.31722 10. LP ( 1)Sc 1 1.00000 -0.16958 11. LP*( 2)Sc 1 0.00008 0.29504 12. LP*( 3)Sc 1 0.00005 2.05357 13. LP*( 4)Sc 1 0.00005 2.17490 14. LP*( 5)Sc 1 0.00005 2.17490 15. LP*( 6)Sc 1 0.00000 24.45228 16. LP*( 7)Sc 1 0.00000 519.93345 17. LP*( 8)Sc 1 0.00000 0.42354 18. LP*( 9)Sc 1 0.00000 5.60312 19. RY*( 1)Sc 1 0.00000 11.78420 20. RY*( 2)Sc 1 0.00000 2.75476 21. RY*( 3)Sc 1 0.00000 6.88019 22. RY*( 4)Sc 1 0.00000 0.42354 23. RY*( 5)Sc 1 0.00000 5.60312 24. RY*( 6)Sc 1 0.00000 11.78420 25. RY*( 7)Sc 1 0.00000 2.75476 26. RY*( 8)Sc 1 0.00000 6.88019 27. RY*( 9)Sc 1 0.00000 0.35853 28. RY*( 10)Sc 1 0.00000 5.59548 29. RY*( 11)Sc 1 0.00000 11.76181 30. RY*( 12)Sc 1 0.00000 2.74077 31. RY*( 13)Sc 1 0.00000 6.86763 32. RY*( 14)Sc 1 0.00000 -0.02441 33. RY*( 15)Sc 1 0.00000 0.28939 34. RY*( 16)Sc 1 0.00000 0.55745 35. RY*( 17)Sc 1 0.00000 2.99180 36. RY*( 18)Sc 1 0.00000 -0.06067 37. RY*( 19)Sc 1 0.00000 0.27058 38. RY*( 20)Sc 1 0.00000 0.54451 39. RY*( 21)Sc 1 0.00000 2.95755 40. RY*( 22)Sc 1 0.00000 -0.06067 41. RY*( 23)Sc 1 0.00000 0.27058 42. RY*( 24)Sc 1 0.00000 0.54451 43. RY*( 25)Sc 1 0.00000 2.95755 44. RY*( 26)Sc 1 0.00000 -0.04479 45. RY*( 27)Sc 1 0.00000 0.28041 46. RY*( 28)Sc 1 0.00000 0.55195 47. RY*( 29)Sc 1 0.00000 2.97296 48. RY*( 30)Sc 1 0.00000 0.01134 49. RY*( 31)Sc 1 0.00000 0.09512 50. RY*( 32)Sc 1 0.00000 0.43777 51. RY*( 33)Sc 1 0.00000 2.95351 52. RY*( 34)Sc 1 0.00000 8.77603 53. RY*( 35)Sc 1 0.00000 2.03383 54. RY*( 36)Sc 1 0.00000 111.29764 55. RY*( 37)Sc 1 0.00000 1.96966 56. RY*( 38)Sc 1 0.00000 3.68859 57. RY*( 39)Sc 1 0.00000 1.96966 58. RY*( 40)Sc 1 0.00000 1.99198 59. RY*( 41)Sc 1 0.00000 2.10369 60. RY*( 42)Sc 1 0.00000 2.00686 61. RY*( 43)Sc 1 0.00000 2.11217 62. RY*( 44)Sc 1 0.00000 2.03569 63. RY*( 45)Sc 1 0.00000 2.04440 64. RY*( 46)Sc 1 0.00000 2.03569 65. RY*( 47)Sc 1 0.00000 2.04440 ------------------------------- Total Lewis 9.99977 ( 99.9977%) Valence non-Lewis 0.00023 ( 0.0023%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\Sc1(2)\BESSELMAN\20-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Sc\\0,2\Sc\\Version=ES64L-G16RevC.01\HF=-760.6207156\S2=0.811 118\S2-1=0.\S2A=0.750054\RMSD=2.494e-09\Dipole=0.,0.,0.\Quadrupole=0.1 119627,-0.0559814,-0.0559814,0.,0.,0.\PG=OH [O(Sc1)]\\@ The archive entry for this job was punched. ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 2.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 20 12:17:50 2023.