Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33561/Gau-893026.inp" -scrdir="/scratch/webmo-1704971/33561/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 893027. 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; ------------ Se (triplet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Se Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Se(3) Framework group OH[O(Se)] 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 34 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 0.4054000000D+06 0.8310049468D-03 0.6085000000D+05 0.6233137105D-02 0.1391000000D+05 0.3207119091D-01 0.3989000000D+04 0.1263607522D+00 0.1324000000D+04 0.3889923156D+00 0.4870000000D+03 0.5488832674D+00 S 3 1.00 0.000000000000 0.4870000000D+03 0.1796295293D+00 0.1932000000D+03 0.6222683694D+00 0.8219000000D+02 0.2506693431D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1325000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4510000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1867000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3193000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1120000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3000000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2706000000D+04 0.2214596058D-01 0.6386000000D+03 0.1817996764D+00 0.2038000000D+03 0.8615484666D+00 P 3 1.00 0.000000000000 0.7596000000D+02 0.3424286469D+00 0.3102000000D+02 0.5054080029D+00 0.1305000000D+02 0.2623689633D+00 P 3 1.00 0.000000000000 0.1305000000D+02 0.7016263348D-01 0.6986000000D+01 0.3841879930D+00 0.3234000000D+01 0.6036768464D+00 P 1 1.00 0.000000000000 0.1475000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7275000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2869000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.9679000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.9901000000D+02 0.2559615332D-01 0.2841000000D+02 0.1545909260D+00 0.9863000000D+01 0.4287825684D+00 0.3514000000D+01 0.5862035114D+00 D 1 1.00 0.000000000000 0.1171000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6100000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1525000000D+00 0.1000000000D+01 **** There are 21 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 0 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 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 0 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 53 basis functions, 100 primitive gaussians, 57 cartesian basis functions 18 alpha electrons 16 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= 53 RedAO= T EigKep= 1.18D-02 NBF= 17 4 4 4 0 8 8 8 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 4 4 0 8 8 8 ExpMin= 3.00D-02 ExpMax= 4.05D+05 ExpMxC= 1.39D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) Virtual (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1915889. 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. SCF Done: E(UB3LYP) = -2401.48751567 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0012 = 0.0000 = 0.0000 = 1.0000 = 2.0023 S= 1.0008 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0023, after 2.0000 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) (T2G) (EG) (T2G) (T2G) (EG) (?A) (?B) (?B) (?B) Virtual (?A) (?B) (?B) (?B) (T2G) (?A) (T2G) (T2G) (?A) (?B) (?B) (?B) (?A) (T2G) (?A) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) (EG) (T2G) (?A) Virtual (?A) (?A) (A1G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (?A) (?A) (?A) (A1G) (T2G) (EG) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -453.90758 -58.10180 -52.15767 -52.15767 -52.15090 Alpha occ. eigenvalues -- -7.85099 -5.79900 -5.79900 -5.77963 -2.15069 Alpha occ. eigenvalues -- -2.15069 -2.13613 -2.13613 -2.13129 -0.70335 Alpha occ. eigenvalues -- -0.31199 -0.31199 -0.26923 Alpha virt. eigenvalues -- -0.00011 0.03926 0.03926 0.04286 0.18380 Alpha virt. eigenvalues -- 0.18380 0.20387 0.20387 0.21101 0.34058 Alpha virt. eigenvalues -- 0.34058 0.35974 0.38051 1.15750 1.15750 Alpha virt. eigenvalues -- 1.18690 1.18690 1.19764 1.71152 1.71152 Alpha virt. eigenvalues -- 1.74736 4.29053 4.29053 4.31515 4.31515 Alpha virt. eigenvalues -- 4.32343 6.60533 6.79212 6.79212 6.82323 Alpha virt. eigenvalues -- 51.42137 260.49412 260.49412 260.49965 960.07231 Beta occ. eigenvalues -- -453.90311 -58.09940 -52.15188 -52.15188 -52.14912 Beta occ. eigenvalues -- -7.84435 -5.78822 -5.78822 -5.77676 -2.13998 Beta occ. eigenvalues -- -2.13998 -2.13000 -2.13000 -2.12656 -0.62539 Beta occ. eigenvalues -- -0.24475 Beta virt. eigenvalues -- -0.17735 -0.17735 0.00488 0.04348 0.04621 Beta virt. eigenvalues -- 0.04621 0.22920 0.22920 0.23247 0.23331 Beta virt. eigenvalues -- 0.23331 0.36655 0.36751 0.36751 0.40312 Beta virt. eigenvalues -- 1.22477 1.22477 1.22486 1.22486 1.22799 Beta virt. eigenvalues -- 1.75485 1.75485 1.76172 4.32460 4.32460 Beta virt. eigenvalues -- 4.33437 4.33437 4.33933 6.62198 6.82164 Beta virt. eigenvalues -- 6.82164 6.83336 51.42729 260.50171 260.50171 Beta virt. eigenvalues -- 260.50196 960.07591 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -453.90758 -58.10180 -52.15767 -52.15767 -52.15090 1 1 Se 1S 0.40037 -0.13216 0.00000 0.00000 0.00000 2 2S 0.66255 -0.37491 0.00000 0.00000 0.00000 3 3S 0.01210 0.55224 0.00000 0.00000 0.00000 4 4S -0.00346 0.56189 0.00000 0.00000 0.00000 5 5S 0.00156 0.06347 0.00000 0.00000 0.00000 6 6S -0.00069 -0.00991 0.00000 0.00000 0.00000 7 7S 0.00020 0.00223 0.00000 0.00000 0.00000 8 8S -0.00011 -0.00129 0.00000 0.00000 0.00000 9 9S 0.00003 0.00035 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 -0.00021 0.00000 11 9PY 0.00000 0.00000 -0.00021 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 13 10PX 0.00000 0.00000 0.00000 0.13265 0.00000 14 10PY 0.00000 0.00000 0.13265 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.13266 16 11PX 0.00000 0.00000 0.00000 0.92222 0.00000 17 11PY 0.00000 0.00000 0.92222 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.92224 19 12PX 0.00000 0.00000 0.00000 0.02614 0.00000 20 12PY 0.00000 0.00000 0.02614 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.02607 22 13PX 0.00000 0.00000 0.00000 -0.00976 0.00000 23 13PY 0.00000 0.00000 -0.00976 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00971 25 14PX 0.00000 0.00000 0.00000 0.00559 0.00000 26 14PY 0.00000 0.00000 0.00559 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00555 28 15PX 0.00000 0.00000 0.00000 -0.00205 0.00000 29 15PY 0.00000 0.00000 -0.00205 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 -0.00204 31 16PX 0.00000 0.00000 0.00000 0.00072 0.00000 32 16PY 0.00000 0.00000 0.00072 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00071 34 17D 0 -0.00000 -0.00009 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00006 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00000 -0.00004 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00001 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (T2G)--O Eigenvalues -- -7.85099 -5.79900 -5.79900 -5.77963 -2.15069 1 1 Se 1S 0.05241 0.00000 0.00000 0.00000 0.00000 2 2S 0.16250 0.00000 0.00000 0.00000 0.00000 3 3S -0.35501 0.00000 0.00000 0.00000 0.00000 4 4S -0.50984 0.00000 0.00000 0.00000 0.00000 5 5S 0.53852 0.00000 0.00000 0.00000 0.00000 6 6S 0.73915 0.00000 0.00000 0.00000 0.00000 7 7S 0.04735 0.00000 0.00000 0.00000 0.00000 8 8S -0.01964 0.00000 0.00000 0.00000 0.00000 9 9S 0.00496 0.00000 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 -0.00034 0.00000 0.00000 11 9PY 0.00000 -0.00034 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 -0.00033 0.00000 13 10PX 0.00000 0.00000 -0.05435 0.00000 0.00000 14 10PY 0.00000 -0.05435 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 -0.05439 0.00000 16 11PX 0.00000 0.00000 -0.41508 0.00000 0.00000 17 11PY 0.00000 -0.41508 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 -0.41538 0.00000 19 12PX 0.00000 0.00000 0.87406 0.00000 0.00000 20 12PY 0.00000 0.87406 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.87509 0.00000 22 13PX 0.00000 0.00000 0.24788 0.00000 0.00000 23 13PY 0.00000 0.24788 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.24751 0.00000 25 14PX 0.00000 0.00000 0.04009 0.00000 0.00000 26 14PY 0.00000 0.04009 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.03908 0.00000 28 15PX 0.00000 0.00000 -0.00190 0.00000 0.00000 29 15PY 0.00000 -0.00190 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 -0.00181 0.00000 31 16PX 0.00000 0.00000 0.00112 0.00000 0.00000 32 16PY 0.00000 0.00112 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00108 0.00000 34 17D 0 -0.00174 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.83791 39 18D 0 -0.00126 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.27097 44 19D 0 0.00028 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.02775 49 20D 0 -0.00006 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.01151 11 12 13 14 15 (EG)--O (T2G)--O (T2G)--O (EG)--O O Eigenvalues -- -2.15069 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0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 12PZ 1.69089 22 13PX -0.00000 0.13420 23 13PY -0.00000 0.00000 0.13420 24 13PZ 0.34666 -0.00000 -0.00000 0.14082 25 14PX 0.00000 -0.00175 0.00000 0.00000 0.04934 26 14PY 0.00000 0.00000 -0.00175 0.00000 0.00000 27 14PZ -0.02264 -0.00000 0.00000 -0.01830 -0.00000 28 15PX 0.00000 -0.02802 0.00000 0.00000 0.09891 29 15PY 0.00000 -0.00000 -0.02802 0.00000 0.00000 30 15PZ -0.05440 0.00000 0.00000 -0.04912 -0.00000 31 16PX -0.00000 -0.00575 -0.00000 0.00000 0.02638 32 16PY 0.00000 0.00000 -0.00575 0.00000 -0.00000 33 16PZ -0.01139 -0.00000 0.00000 -0.01215 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 14PY 0.04934 27 14PZ -0.00000 0.09492 28 15PX 0.00000 0.00000 0.35744 29 15PY 0.09891 -0.00000 0.00000 0.35744 30 15PZ -0.00000 0.18239 -0.00000 -0.00000 0.61172 31 16PX -0.00000 -0.00000 0.15483 0.00000 -0.00000 32 16PY 0.02638 -0.00000 -0.00000 0.15483 -0.00000 33 16PZ -0.00000 0.05794 0.00000 -0.00000 0.31553 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 16PX 0.13564 32 16PY -0.00000 0.13564 33 16PZ -0.00000 -0.00000 0.33002 34 17D 0 0.00000 0.00000 0.00000 1.41122 35 17D+1 0.00000 0.00000 0.00000 0.00000 1.41015 36 17D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 38 17D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 39 18D 0 0.00000 0.00000 0.00000 0.19916 -0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.19934 41 18D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00852 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00859 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00051 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00051 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 36 37 38 39 40 36 17D-1 1.41015 37 17D+2 -0.00000 1.40746 38 17D-2 -0.00000 0.00000 1.40746 39 18D 0 -0.00000 0.00000 -0.00000 0.14603 40 18D+1 -0.00000 -0.00000 -0.00000 0.00000 0.14639 41 18D-1 0.19934 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.20005 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.20005 -0.00000 0.00000 44 19D 0 0.00000 -0.00000 0.00000 0.01084 0.00000 45 19D+1 -0.00000 0.00000 -0.00000 0.00000 0.01103 46 19D-1 0.00859 0.00000 0.00000 -0.00000 0.00000 47 19D+2 -0.00000 0.00856 0.00000 -0.00000 0.00000 48 19D-2 -0.00000 0.00000 0.00856 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00125 0.00000 50 20D+1 -0.00000 0.00000 0.00000 0.00000 0.00127 51 20D-1 0.00051 0.00000 -0.00000 -0.00000 0.00000 52 20D+2 -0.00000 0.00051 0.00000 0.00000 0.00000 53 20D-2 -0.00000 0.00000 0.00051 0.00000 -0.00000 41 42 43 44 45 41 18D-1 0.14639 42 18D+2 -0.00000 0.14771 43 18D-2 0.00000 -0.00000 0.14771 44 19D 0 0.00000 -0.00000 0.00000 0.00180 45 19D+1 -0.00000 0.00000 -0.00000 -0.00000 0.00121 46 19D-1 0.01103 0.00000 0.00000 -0.00000 -0.00000 47 19D+2 -0.00000 0.01105 -0.00000 -0.00000 -0.00000 48 19D-2 -0.00000 -0.00000 0.01105 0.00000 0.00000 49 20D 0 0.00000 0.00000 -0.00000 0.00042 0.00000 50 20D+1 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 51 20D-1 0.00127 -0.00000 -0.00000 -0.00000 0.00000 52 20D+2 -0.00000 0.00127 0.00000 0.00000 -0.00000 53 20D-2 -0.00000 0.00000 0.00127 -0.00000 -0.00000 46 47 48 49 50 46 19D-1 0.00121 47 19D+2 -0.00000 0.00121 48 19D-2 0.00000 -0.00000 0.00121 49 20D 0 0.00000 0.00000 0.00000 0.00049 50 20D+1 -0.00000 0.00000 -0.00000 -0.00000 0.00026 51 20D-1 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 52 20D+2 -0.00000 0.00025 -0.00000 0.00000 0.00000 53 20D-2 -0.00000 -0.00000 0.00025 -0.00000 -0.00000 51 52 53 51 20D-1 0.00026 52 20D+2 0.00000 0.00025 53 20D-2 -0.00000 0.00000 0.00025 Gross orbital populations: Total Alpha Beta Spin 1 1 Se 1S 0.77039 0.38519 0.38520 -0.00000 2 2S 1.18572 0.59286 0.59286 0.00000 3 3S 1.03099 0.51552 0.51547 0.00005 4 4S 0.94388 0.47194 0.47194 0.00001 5 5S 0.81859 0.40914 0.40945 -0.00031 6 6S 1.22109 0.60977 0.61132 -0.00154 7 7S 1.45213 0.73014 0.72199 0.00816 8 8S 0.57382 0.28571 0.28811 -0.00240 9 9S 0.00245 -0.00115 0.00360 -0.00475 10 9PX 0.00346 0.00347 -0.00001 0.00348 11 9PY 0.00346 0.00347 -0.00001 0.00348 12 9PZ 0.02758 0.01051 0.01707 -0.00656 13 10PX 0.16758 0.08415 0.08343 0.00071 14 10PY 0.16758 0.08415 0.08343 0.00071 15 10PZ 0.16826 0.08414 0.08412 0.00002 16 11PX 1.82428 0.91191 0.91237 -0.00046 17 11PY 1.82428 0.91191 0.91237 -0.00046 18 11PZ 1.82387 0.91193 0.91194 -0.00002 19 12PX 1.57076 0.79903 0.77173 0.02730 20 12PY 1.57076 0.79903 0.77173 0.02730 21 12PZ 1.59702 0.79893 0.79809 0.00083 22 13PX 0.39466 0.18454 0.21012 -0.02558 23 13PY 0.39466 0.18454 0.21012 -0.02558 24 13PZ 0.37212 0.18527 0.18685 -0.00158 25 14PX 0.17571 0.15298 0.02273 0.13025 26 14PY 0.17571 0.15298 0.02273 0.13025 27 14PZ 0.29712 0.14962 0.14750 0.00212 28 15PX 0.55545 0.55591 -0.00046 0.55637 29 15PY 0.55545 0.55591 -0.00046 0.55637 30 15PZ 1.01729 0.52284 0.49446 0.02838 31 16PX 0.30810 0.30801 0.00009 0.30792 32 16PY 0.30810 0.30801 0.00009 0.30792 33 16PZ 0.69674 0.33677 0.35997 -0.02320 34 17D 0 1.61940 0.80906 0.81034 -0.00127 35 17D+1 1.61859 0.80844 0.81015 -0.00171 36 17D-1 1.61859 0.80844 0.81015 -0.00171 37 17D+2 1.61657 0.80682 0.80975 -0.00293 38 17D-2 1.61657 0.80682 0.80975 -0.00293 39 18D 0 0.35728 0.17858 0.17870 -0.00013 40 18D+1 0.35804 0.17899 0.17904 -0.00005 41 18D-1 0.35804 0.17899 0.17904 -0.00005 42 18D+2 0.36007 0.17996 0.18012 -0.00016 43 18D-2 0.36007 0.17996 0.18012 -0.00016 44 19D 0 0.02158 0.01173 0.00985 0.00189 45 19D+1 0.02108 0.01140 0.00968 0.00172 46 19D-1 0.02108 0.01140 0.00968 0.00172 47 19D+2 0.02107 0.01204 0.00903 0.00300 48 19D-2 0.02107 0.01204 0.00903 0.00300 49 20D 0 0.00267 0.00148 0.00118 0.00030 50 20D+1 0.00230 0.00117 0.00113 0.00005 51 20D-1 0.00230 0.00117 0.00113 0.00005 52 20D+2 0.00228 0.00119 0.00110 0.00009 53 20D-2 0.00228 0.00119 0.00110 0.00009 Condensed to atoms (all electrons): 1 1 Se 34.000000 Atomic-Atomic Spin Densities. 1 1 Se 2.000000 Mulliken charges and spin densities: 1 2 1 Se 0.000000 2.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Se 0.000000 2.000000 Electronic spatial extent (au): = 41.2064 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= -17.2523 YY= -17.2523 ZZ= -20.9194 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2224 YY= 1.2224 ZZ= -2.4447 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= -21.9715 YYYY= -21.9715 ZZZZ= -34.0278 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -7.3238 XXZZ= -9.3323 YYZZ= -9.3323 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-5.741116961441D+03 KE= 2.398508357441D+03 Symmetry AG KE= 1.476641655345D+03 Symmetry B1G KE= 3.832881664293D+01 Symmetry B2G KE= 3.838138503710D+01 Symmetry B3G KE= 3.838138503710D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.703465295422D+02 Symmetry B2U KE= 2.682142929182D+02 Symmetry B3U KE= 2.682142929182D+02 Symmetry AG SP=-5.826838153032D-15 Symmetry B1G SP=-6.203773808395D-16 Symmetry B2G SP= 3.062750833049D-15 Symmetry B3G SP= 9.817487902746D-16 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 9.591055569314D-15 Symmetry B2U SP= 1.000000000000D+00 Symmetry B3U SP= 1.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -453.907579 561.077958 2 (A1G)--O -58.101796 109.583298 3 (T1U)--O -52.157672 109.199145 4 (T1U)--O -52.157672 109.199145 5 (T1U)--O -52.150898 109.203932 6 (A1G)--O -7.850988 25.887920 7 (T1U)--O -5.799002 23.774038 8 (T1U)--O -5.799002 23.774038 9 (T1U)--O -5.779632 23.805618 10 (T2G)--O -2.150693 19.125370 11 (EG)--O -2.150693 19.125370 12 (T2G)--O -2.136132 19.167859 13 (T2G)--O -2.136132 19.167859 14 (EG)--O -2.131291 19.181248 15 O -0.703351 3.404406 16 O -0.311989 2.286632 17 O -0.311989 2.286632 18 O -0.269231 2.196339 19 V -0.000113 0.347951 20 V 0.039255 0.273642 21 V 0.039255 0.273642 22 V 0.042856 0.285697 23 (T2G)--V 0.183800 1.046135 24 V 0.183800 1.046135 25 (T2G)--V 0.203866 1.019774 26 (T2G)--V 0.203866 1.019774 27 V 0.211008 1.018441 28 V 0.340578 1.707431 29 V 0.340578 1.707431 30 V 0.359744 1.770133 31 V 0.380508 2.529689 32 (T2G)--V 1.157501 4.469241 33 V 1.157501 4.469241 34 (T2G)--V 1.186895 4.478012 35 (T2G)--V 1.186895 4.478012 36 V 1.197639 4.480724 37 (T1U)--V 1.711521 6.244415 38 (T1U)--V 1.711521 6.244415 39 (T1U)--V 1.747365 6.266521 40 (T2G)--V 4.290529 15.095546 41 (T2G)--V 4.290529 15.095546 42 (T2G)--V 4.315145 15.070646 43 (T2G)--V 4.315145 15.070646 44 (T2G)--V 4.323434 15.062981 45 (T2G)--V 6.605329 32.575031 46 (T1U)--V 6.792121 28.330585 47 (T1U)--V 6.792121 28.330585 48 (T1U)--V 6.823227 28.289781 49 (A1G)--V 51.421367 186.698323 50 (T1U)--V 260.494123 689.849302 51 (T1U)--V 260.494123 689.849302 52 (T1U)--V 260.499649 689.847169 53 (A1G)--V 960.072313 2425.355866 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -453.903108 561.083933 2 (A1G)--O -58.099402 109.583882 3 (T1U)--O -52.151884 109.193210 4 (T1U)--O -52.151884 109.193210 5 (T1U)--O -52.149123 109.202452 6 (A1G)--O -7.844350 25.879194 7 (T1U)--O -5.788220 23.761268 8 (T1U)--O -5.788220 23.761268 9 (T1U)--O -5.776759 23.809124 10 (T2G)--O -2.139983 19.203447 11 (EG)--O -2.139983 19.203447 12 (T2G)--O -2.130002 19.213526 13 (T2G)--O -2.130002 19.213526 14 (EG)--O -2.126561 19.218468 15 (T2G)--O -0.625386 3.412532 16 O -0.244750 2.129064 17 V -0.177347 2.021408 18 V -0.177347 2.021408 19 (A1G)--V 0.004878 0.331040 20 V 0.043477 0.305668 21 V 0.046210 0.346922 22 V 0.046210 0.346922 23 (T2G)--V 0.229204 0.968623 24 (T2G)--V 0.229204 0.968623 25 (T2G)--V 0.232473 0.973182 26 (T2G)--V 0.233313 0.959175 27 (T2G)--V 0.233314 0.959175 28 V 0.366550 1.821569 29 V 0.367506 1.894087 30 V 0.367506 1.894087 31 (A1G)--V 0.403120 2.580759 32 (T2G)--V 1.224769 4.524881 33 (EG)--V 1.224769 4.524881 34 (T2G)--V 1.224860 4.508742 35 (T2G)--V 1.224860 4.508742 36 (EG)--V 1.227987 4.506000 37 (T1U)--V 1.754853 6.305884 38 (T1U)--V 1.754853 6.305884 39 (T1U)--V 1.761721 6.281862 40 (T2G)--V 4.324600 15.048789 41 (EG)--V 4.324600 15.048789 42 (T2G)--V 4.334372 15.045401 43 (T2G)--V 4.334372 15.045401 44 (EG)--V 4.339330 15.038816 45 (A1G)--V 6.621984 32.545797 46 (T1U)--V 6.821637 28.289362 47 (T1U)--V 6.821637 28.289362 48 (T1U)--V 6.833359 28.267479 49 (A1G)--V 51.427288 186.696797 50 (T1U)--V 260.501712 689.853049 51 (T1U)--V 260.501712 689.853049 52 (T1U)--V 260.501960 689.847972 53 (A1G)--V 960.075913 2425.353437 Total kinetic energy from orbitals= 2.398508357441D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 4.216393 4.216393 -8.432786 -------------------------------------------------------- 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 --------------------------------------------------------------------------------- ******************************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: Se (triplet) Storage needed: 8963 in NPA, 14577 in NBO ( 104857591 available) GSVD: LWork= 79 too small for GESVD, short by 5066 words or 5066 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Se 1 S Cor( 1S) 2.00000 2 Se 1 S Cor( 2S) 2.00000 3 Se 1 S Cor( 3S) 2.00000 4 Se 1 S Val( 4S) 1.99903 5 Se 1 S Ryd( 5S) 0.00004 6 Se 1 S Ryd( 6S) 0.00000 7 Se 1 S Ryd( 7S) 0.00000 8 Se 1 S Ryd( 8S) 0.00000 9 Se 1 S Ryd( 9S) 0.00000 10 Se 1 px Cor( 2p) 2.00000 11 Se 1 px Cor( 3p) 2.00000 12 Se 1 px Val( 4p) 0.99949 13 Se 1 px Ryd( 5p) 0.00051 14 Se 1 px Ryd( 6p) 0.00000 15 Se 1 px Ryd( 7p) 0.00000 16 Se 1 px Ryd( 8p) 0.00000 17 Se 1 px Ryd( 9p) 0.00000 18 Se 1 py Cor( 2p) 2.00000 19 Se 1 py Cor( 3p) 2.00000 20 Se 1 py Val( 4p) 0.99949 21 Se 1 py Ryd( 5p) 0.00051 22 Se 1 py Ryd( 6p) 0.00000 23 Se 1 py Ryd( 7p) 0.00000 24 Se 1 py Ryd( 8p) 0.00000 25 Se 1 py Ryd( 9p) 0.00000 26 Se 1 pz Cor( 2p) 2.00000 27 Se 1 pz Cor( 3p) 2.00000 28 Se 1 pz Val( 4p) 1.99864 29 Se 1 pz Ryd( 5p) 0.00136 30 Se 1 pz Ryd( 6p) 0.00000 31 Se 1 pz Ryd( 7p) 0.00000 32 Se 1 pz Ryd( 8p) 0.00000 33 Se 1 pz Ryd( 9p) 0.00000 34 Se 1 dxy Cor( 3d) 1.99998 35 Se 1 dxy Ryd( 4d) 0.00002 36 Se 1 dxy Ryd( 5d) 0.00000 37 Se 1 dxy Ryd( 6d) 0.00000 38 Se 1 dxz Cor( 3d) 1.99999 39 Se 1 dxz Ryd( 4d) 0.00000 40 Se 1 dxz Ryd( 5d) 0.00000 41 Se 1 dxz Ryd( 6d) 0.00000 42 Se 1 dyz Cor( 3d) 1.99999 43 Se 1 dyz Ryd( 4d) 0.00000 44 Se 1 dyz Ryd( 5d) 0.00000 45 Se 1 dyz Ryd( 6d) 0.00000 46 Se 1 dx2y2 Cor( 3d) 1.99998 47 Se 1 dx2y2 Ryd( 4d) 0.00002 48 Se 1 dx2y2 Ryd( 5d) 0.00000 49 Se 1 dx2y2 Ryd( 6d) 0.00000 50 Se 1 dz2 Cor( 3d) 1.99999 51 Se 1 dz2 Ryd( 4d) 0.00093 52 Se 1 dz2 Ryd( 5d) 0.00001 53 Se 1 dz2 Ryd( 6d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Se 1 0.00000 27.99994 5.99665 0.00340 34.00000 ======================================================================= * Total * 0.00000 27.99994 5.99665 0.00340 34.00000 Natural Population -------------------------------------------------------- Core 27.99994 ( 99.9998% of 28) Valence 5.99665 ( 99.9442% of 6) Natural Minimal Basis 33.99660 ( 99.9900% of 34) Natural Rydberg Basis 0.00340 ( 0.0100% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Se 1 [core]4S( 2.00)4p( 4.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Se 1 S Cor( 1S) 1.00000 -453.90676 2 Se 1 S Cor( 2S) 1.00000 -57.92793 3 Se 1 S Cor( 3S) 1.00000 -8.02547 4 Se 1 S Val( 4S) 0.99912 -0.70252 5 Se 1 S Ryd( 5S) 0.00002 0.62595 6 Se 1 S Ryd( 6S) 0.00000 1.85903 7 Se 1 S Ryd( 7S) 0.00000 4.54280 8 Se 1 S Ryd( 8S) 0.00000 53.98904 9 Se 1 S Ryd( 9S) 0.00000 957.46227 10 Se 1 px Cor( 2p) 1.00000 -52.13426 11 Se 1 px Cor( 3p) 1.00000 -5.82241 12 Se 1 px Val( 4p) 0.99949 -0.31176 13 Se 1 px Ryd( 5p) 0.00051 0.14680 14 Se 1 px Ryd( 7p) 0.00000 3.97357 15 Se 1 px Ryd( 8p) 0.00000 4.01256 16 Se 1 px Ryd( 6p) 0.00000 0.81819 17 Se 1 px Ryd( 9p) 0.00000 260.42624 18 Se 1 py Cor( 2p) 1.00000 -52.13426 19 Se 1 py Cor( 3p) 1.00000 -5.82241 20 Se 1 py Val( 4p) 0.99949 -0.31176 21 Se 1 py Ryd( 5p) 0.00051 0.14680 22 Se 1 py Ryd( 7p) 0.00000 3.97357 23 Se 1 py Ryd( 8p) 0.00000 4.01256 24 Se 1 py Ryd( 6p) 0.00000 0.81819 25 Se 1 py Ryd( 9p) 0.00000 260.42624 26 Se 1 pz Cor( 2p) 1.00000 -52.12741 27 Se 1 pz Cor( 3p) 1.00000 -5.80312 28 Se 1 pz Val( 4p) 0.99991 -0.26919 29 Se 1 pz Ryd( 5p) 0.00009 0.16202 30 Se 1 pz Ryd( 7p) 0.00000 4.00321 31 Se 1 pz Ryd( 8p) 0.00000 4.04892 32 Se 1 pz Ryd( 6p) 0.00000 0.82682 33 Se 1 pz Ryd( 9p) 0.00000 260.43183 34 Se 1 dxy Cor( 3d) 0.99999 -2.15066 35 Se 1 dxy Ryd( 4d) 0.00001 0.42910 36 Se 1 dxy Ryd( 5d) 0.00000 1.23583 37 Se 1 dxy Ryd( 6d) 0.00000 3.96686 38 Se 1 dxz Cor( 3d) 1.00000 -2.13613 39 Se 1 dxz Ryd( 4d) 0.00000 0.45955 40 Se 1 dxz Ryd( 5d) 0.00000 1.25613 41 Se 1 dxz Ryd( 6d) 0.00000 3.99022 42 Se 1 dyz Cor( 3d) 1.00000 -2.13613 43 Se 1 dyz Ryd( 4d) 0.00000 0.45955 44 Se 1 dyz Ryd( 5d) 0.00000 1.25613 45 Se 1 dyz Ryd( 6d) 0.00000 3.99022 46 Se 1 dx2y2 Cor( 3d) 0.99999 -2.15066 47 Se 1 dx2y2 Ryd( 4d) 0.00001 0.42910 48 Se 1 dx2y2 Ryd( 5d) 0.00000 1.23583 49 Se 1 dx2y2 Ryd( 6d) 0.00000 3.96686 50 Se 1 dz2 Cor( 3d) 1.00000 -2.13127 51 Se 1 dz2 Ryd( 4d) 0.00086 0.46979 52 Se 1 dz2 Ryd( 5d) 0.00000 1.26330 53 Se 1 dz2 Ryd( 6d) 0.00000 3.99826 WARNING: Population inversion found on atom Se 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Se 1 -1.00000 13.99997 3.99801 0.00202 18.00000 ======================================================================= * Total * -1.00000 13.99997 3.99801 0.00202 18.00000 Natural Population -------------------------------------------------------- Core 13.99997 ( 99.9998% of 14) Valence 3.99801 ( 99.9503% of 4) Natural Minimal Basis 17.99798 ( 99.9888% of 18) Natural Rydberg Basis 0.00202 ( 0.0112% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Se 1 [core]4S( 1.00)4p( 3.00) 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 17.99997 0.00003 14 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99997 (100.000% of 14) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 17.99997 (100.000% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00003 ( 0.000% of 18) ================== ============================ Total non-Lewis 0.00003 ( 0.000% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Se 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 2. (1.00000) CR ( 2)Se 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 3. (1.00000) CR ( 3)Se 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 4. (1.00000) CR ( 4)Se 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 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 5. (1.00000) CR ( 5)Se 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 6. (1.00000) CR ( 6)Se 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 7. (1.00000) CR ( 7)Se 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 8. (1.00000) CR ( 8)Se 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 9. (1.00000) CR ( 9)Se 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 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 10. (0.99999) CR (10)Se 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 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 11. (1.00000) CR (11)Se 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 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 12. (1.00000) CR (12)Se 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR (13)Se 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.00000) CR (14)Se 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 15. (1.00000) LP ( 1)Se 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) -0.0000 -0.0000 0.0000 0.9996 -0.0043 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0294 0.0002 -0.0001 16. (1.00000) LP ( 2)Se 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 0.9997 -0.0225 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.00000) LP ( 3)Se 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 0.9997 -0.0225 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 18. (1.00000) LP ( 4)Se 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 -0.0000 -0.0000 1.0000 0.0095 -0.0003 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.00000) RY*( 1)Se 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 2)Se 1 s(100.00%) 21. (0.00000) RY*( 3)Se 1 s(100.00%) 22. (0.00000) RY*( 4)Se 1 s(100.00%) 23. (0.00000) RY*( 5)Se 1 s(100.00%) 24. (0.00000) RY*( 6)Se 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Se 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Se 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Se 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Se 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Se 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Se 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Se 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Se 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Se 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Se 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Se 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Se 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Se 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(20)Se 1 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*(21)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00001) RY*(30)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Se 1 s( 0.09%)p 0.00( 0.00%)d99.99( 99.91%) 52. (0.00000) RY*(34)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(35)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 16. LP ( 2)Se 1 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Se 1 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 4)Se 1 -- -- 0.0 0.0 -- -- -- -- 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 (Se) 1. CR ( 1)Se 1 1.00000 -453.90676 2. CR ( 2)Se 1 1.00000 -57.92793 3. CR ( 3)Se 1 1.00000 -8.02547 4. CR ( 4)Se 1 1.00000 -52.13426 5. CR ( 5)Se 1 1.00000 -5.82241 6. CR ( 6)Se 1 1.00000 -52.13426 7. CR ( 7)Se 1 1.00000 -5.82241 8. CR ( 8)Se 1 1.00000 -52.12741 9. CR ( 9)Se 1 1.00000 -5.80312 10. CR ( 10)Se 1 0.99999 -2.15066 11. CR ( 11)Se 1 1.00000 -2.13613 12. CR ( 12)Se 1 1.00000 -2.13613 13. CR ( 13)Se 1 0.99999 -2.15066 14. CR ( 14)Se 1 1.00000 -2.13127 15. LP ( 1)Se 1 1.00000 -0.70357 16. LP ( 2)Se 1 1.00000 -0.31199 17. LP ( 3)Se 1 1.00000 -0.31199 18. LP ( 4)Se 1 1.00000 -0.26923 19. RY*( 1)Se 1 0.00000 0.62597 20. RY*( 2)Se 1 0.00000 1.85903 21. RY*( 3)Se 1 0.00000 4.54280 22. RY*( 4)Se 1 0.00000 53.98904 23. RY*( 5)Se 1 0.00000 957.46227 24. RY*( 6)Se 1 0.00000 0.14703 25. RY*( 7)Se 1 0.00000 3.97357 26. RY*( 8)Se 1 0.00000 4.01256 27. RY*( 9)Se 1 0.00000 0.81819 28. RY*( 10)Se 1 0.00000 260.42624 29. RY*( 11)Se 1 0.00000 0.14703 30. RY*( 12)Se 1 0.00000 3.97357 31. RY*( 13)Se 1 0.00000 4.01256 32. RY*( 14)Se 1 0.00000 0.81819 33. RY*( 15)Se 1 0.00000 260.42624 34. RY*( 16)Se 1 0.00000 0.16206 35. RY*( 17)Se 1 0.00000 4.00321 36. RY*( 18)Se 1 0.00000 4.04892 37. RY*( 19)Se 1 0.00000 0.82682 38. RY*( 20)Se 1 0.00000 260.43183 39. RY*( 21)Se 1 0.00001 0.42910 40. RY*( 22)Se 1 0.00000 1.23583 41. RY*( 23)Se 1 0.00000 3.96686 42. RY*( 24)Se 1 0.00000 0.45955 43. RY*( 25)Se 1 0.00000 1.25613 44. RY*( 26)Se 1 0.00000 3.99022 45. RY*( 27)Se 1 0.00000 0.45955 46. RY*( 28)Se 1 0.00000 1.25613 47. RY*( 29)Se 1 0.00000 3.99022 48. RY*( 30)Se 1 0.00001 0.42910 49. RY*( 31)Se 1 0.00000 1.23583 50. RY*( 32)Se 1 0.00000 3.96686 51. RY*( 33)Se 1 0.00000 0.47080 52. RY*( 34)Se 1 0.00000 1.26330 53. RY*( 35)Se 1 0.00000 3.99826 ------------------------------- Total Lewis 17.99997 ( 99.9998%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00003 ( 0.0002%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Se 1 S Cor( 1S) 1.00000 -453.90229 2 Se 1 S Cor( 2S) 1.00000 -57.92537 3 Se 1 S Cor( 3S) 1.00000 -8.01905 4 Se 1 S Val( 4S) 0.99991 -0.62542 5 Se 1 S Ryd( 5S) 0.00002 0.63756 6 Se 1 S Ryd( 6S) 0.00000 1.87851 7 Se 1 S Ryd( 7S) 0.00000 4.55618 8 Se 1 S Ryd( 8S) 0.00000 53.99500 9 Se 1 S Ryd( 9S) 0.00000 957.46589 10 Se 1 px Cor( 2p) 1.00000 -52.12850 11 Se 1 px Cor( 3p) 1.00000 -5.81160 12 Se 1 px Ryd( 4p) 0.00000 -0.17563 13 Se 1 px Ryd( 5p) 0.00000 0.16910 14 Se 1 px Val( 7p) 0.00000 4.00135 15 Se 1 px Ryd( 8p) 0.00000 4.05781 16 Se 1 px Ryd( 6p) 0.00000 0.82808 17 Se 1 px Ryd( 9p) 0.00000 260.43386 18 Se 1 py Cor( 2p) 1.00000 -52.12850 19 Se 1 py Cor( 3p) 1.00000 -5.81160 20 Se 1 py Ryd( 4p) 0.00000 -0.17563 21 Se 1 py Ryd( 5p) 0.00000 0.16910 22 Se 1 py Val( 7p) 0.00000 4.00135 23 Se 1 py Ryd( 8p) 0.00000 4.05781 24 Se 1 py Ryd( 6p) 0.00000 0.82808 25 Se 1 py Ryd( 9p) 0.00000 260.43386 26 Se 1 pz Cor( 2p) 1.00000 -52.12564 27 Se 1 pz Cor( 3p) 1.00000 -5.80024 28 Se 1 pz Val( 4p) 0.99873 -0.24423 29 Se 1 pz Ryd( 5p) 0.00127 0.16700 30 Se 1 pz Ryd( 7p) 0.00000 4.01144 31 Se 1 pz Ryd( 8p) 0.00000 4.06488 32 Se 1 pz Ryd( 6p) 0.00000 0.82907 33 Se 1 pz Ryd( 9p) 0.00000 260.43415 34 Se 1 dxy Cor( 3d) 0.99999 -2.13997 35 Se 1 dxy Ryd( 4d) 0.00001 0.51022 36 Se 1 dxy Ryd( 5d) 0.00000 1.27115 37 Se 1 dxy Ryd( 6d) 0.00000 4.00129 38 Se 1 dxz Cor( 3d) 1.00000 -2.12999 39 Se 1 dxz Ryd( 4d) 0.00000 0.50453 40 Se 1 dxz Ryd( 5d) 0.00000 1.27483 41 Se 1 dxz Ryd( 6d) 0.00000 4.00906 42 Se 1 dyz Cor( 3d) 1.00000 -2.12999 43 Se 1 dyz Ryd( 4d) 0.00000 0.50453 44 Se 1 dyz Ryd( 5d) 0.00000 1.27483 45 Se 1 dyz Ryd( 6d) 0.00000 4.00906 46 Se 1 dx2y2 Cor( 3d) 0.99999 -2.13997 47 Se 1 dx2y2 Ryd( 4d) 0.00001 0.51022 48 Se 1 dx2y2 Ryd( 5d) 0.00000 1.27115 49 Se 1 dx2y2 Ryd( 6d) 0.00000 4.00129 50 Se 1 dz2 Cor( 3d) 0.99999 -2.12656 51 Se 1 dz2 Ryd( 4d) 0.00007 0.50635 52 Se 1 dz2 Ryd( 5d) 0.00001 1.27911 53 Se 1 dz2 Ryd( 6d) 0.00000 4.01426 WARNING: Population inversion found on atom Se 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Se 1 1.00000 13.99997 1.99864 0.00138 16.00000 ======================================================================= * Total * 1.00000 13.99997 1.99864 0.00138 16.00000 Natural Population -------------------------------------------------------- Core 13.99997 ( 99.9998% of 14) Valence 1.99864 ( 99.9321% of 2) Natural Minimal Basis 15.99862 ( 99.9913% of 16) Natural Rydberg Basis 0.00138 ( 0.0087% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Se 1 [core]4S( 1.00)4p( 1.00) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 15.99997 0.00003 14 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99997 (100.000% of 14) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 15.99997 (100.000% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.00002 ( 0.000% of 16) ================== ============================ Total non-Lewis 0.00003 ( 0.000% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Se 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 2. (1.00000) CR ( 2)Se 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 3. (1.00000) CR ( 3)Se 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 4. (1.00000) CR ( 4)Se 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 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 5. (1.00000) CR ( 5)Se 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 6. (1.00000) CR ( 6)Se 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 7. (1.00000) CR ( 7)Se 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 8. (1.00000) CR ( 8)Se 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 9. (1.00000) CR ( 9)Se 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 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 10. (0.99999) CR (10)Se 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 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 11. (1.00000) CR (11)Se 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 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 12. (1.00000) CR (12)Se 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR (13)Se 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99999) CR (14)Se 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 15. (1.00000) LP ( 1)Se 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) -0.0000 -0.0000 0.0000 1.0000 0.0043 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0027 -0.0001 16. (1.00000) LP ( 2)Se 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 -0.0000 -0.0000 0.9994 0.0356 0.0001 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 17. (0.00000) LP*( 3)Se 1 s(100.00%) 18. (0.00000) LP*( 4)Se 1 s(100.00%) 19. (0.00000) RY*( 1)Se 1 s(100.00%) 20. (0.00000) RY*( 2)Se 1 s(100.00%) 21. (0.00000) RY*( 3)Se 1 s(100.00%) 22. (0.00000) RY*( 4)Se 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)Se 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Se 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Se 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Se 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Se 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Se 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Se 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Se 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Se 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Se 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Se 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Se 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Se 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Se 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Se 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(20)Se 1 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*(21)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00001) RY*(30)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Se 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 52. (0.00000) RY*(34)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(35)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 16. LP ( 2)Se 1 -- -- 0.0 0.0 -- -- -- -- 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 (Se) 1. CR ( 1)Se 1 1.00000 -453.90229 2. CR ( 2)Se 1 1.00000 -57.92537 3. CR ( 3)Se 1 1.00000 -8.01905 4. CR ( 4)Se 1 1.00000 -52.12850 5. CR ( 5)Se 1 1.00000 -5.81160 6. CR ( 6)Se 1 1.00000 -52.12850 7. CR ( 7)Se 1 1.00000 -5.81160 8. CR ( 8)Se 1 1.00000 -52.12564 9. CR ( 9)Se 1 1.00000 -5.80024 10. CR ( 10)Se 1 0.99999 -2.13997 11. CR ( 11)Se 1 1.00000 -2.12999 12. CR ( 12)Se 1 1.00000 -2.12999 13. CR ( 13)Se 1 0.99999 -2.13997 14. CR ( 14)Se 1 0.99999 -2.12656 15. LP ( 1)Se 1 1.00000 -0.62552 16. LP ( 2)Se 1 1.00000 -0.24475 17. LP*( 3)Se 1 0.00000 0.63758 18. LP*( 4)Se 1 0.00000 1.87851 19. RY*( 1)Se 1 0.00000 4.55618 20. RY*( 2)Se 1 0.00000 53.99500 21. RY*( 3)Se 1 0.00000 957.46589 22. RY*( 4)Se 1 0.00000 -0.17563 23. RY*( 5)Se 1 0.00000 0.16910 24. RY*( 6)Se 1 0.00000 4.00135 25. RY*( 7)Se 1 0.00000 4.05781 26. RY*( 8)Se 1 0.00000 0.82808 27. RY*( 9)Se 1 0.00000 260.43386 28. RY*( 10)Se 1 0.00000 -0.17563 29. RY*( 11)Se 1 0.00000 0.16910 30. RY*( 12)Se 1 0.00000 4.00135 31. RY*( 13)Se 1 0.00000 4.05781 32. RY*( 14)Se 1 0.00000 0.82808 33. RY*( 15)Se 1 0.00000 260.43386 34. RY*( 16)Se 1 0.00000 0.16752 35. RY*( 17)Se 1 0.00000 4.01145 36. RY*( 18)Se 1 0.00000 4.06488 37. RY*( 19)Se 1 0.00000 0.82907 38. RY*( 20)Se 1 0.00000 260.43415 39. RY*( 21)Se 1 0.00001 0.51022 40. RY*( 22)Se 1 0.00000 1.27115 41. RY*( 23)Se 1 0.00000 4.00129 42. RY*( 24)Se 1 0.00000 0.50453 43. RY*( 25)Se 1 0.00000 1.27483 44. RY*( 26)Se 1 0.00000 4.00906 45. RY*( 27)Se 1 0.00000 0.50453 46. RY*( 28)Se 1 0.00000 1.27483 47. RY*( 29)Se 1 0.00000 4.00906 48. RY*( 30)Se 1 0.00001 0.51022 49. RY*( 31)Se 1 0.00000 1.27115 50. RY*( 32)Se 1 0.00000 4.00129 51. RY*( 33)Se 1 0.00000 0.50642 52. RY*( 34)Se 1 0.00000 1.27910 53. RY*( 35)Se 1 0.00000 4.01426 ------------------------------- Total Lewis 15.99997 ( 99.9998%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00002 ( 0.0002%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\UB3LYP\6-311+G(2d,p)\Se1(3)\BESSELMAN\24-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Se (triplet)\\0,3\Se\\Version=ES64L-G16RevC.01\HF=-2401.48751 57\S2=2.002268\S2-1=0.\S2A=2.000002\RMSD=5.064e-09\Dipole=0.,0.,0.\Qua drupole=-1.8175937,0.9087968,0.9087968,0.,0.,0.\PG=OH [O(Se1)]\\@ The archive entry for this job was punched. PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:22:28 2023.