Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33559/Gau-892893.inp" -scrdir="/scratch/webmo-1704971/33559/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 892894. 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; ------------ As (quartet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 4 As Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry As(4) Framework group OH[O(As)] 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 33 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 0.3812000000D+06 0.8332661156D-03 0.5724000000D+05 0.6219771005D-02 0.1311000000D+05 0.3202985069D-01 0.3743000000D+04 0.1272894066D+00 0.1238000000D+04 0.3913181758D+00 0.4563000000D+03 0.5458074556D+00 S 3 1.00 0.000000000000 0.4563000000D+03 0.1809701465D+00 0.1814000000D+03 0.6218005032D+00 0.7707000000D+02 0.2498802022D+00 S 1 1.00 0.000000000000 0.2857000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1236000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4117000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1678000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2761000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1105000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2600000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2528000000D+04 0.2227089820D-01 0.5973000000D+03 0.1819891681D+00 0.1907000000D+03 0.8613260628D+00 P 3 1.00 0.000000000000 0.7096000000D+02 0.3433804028D+00 0.2889000000D+02 0.5059805935D+00 0.1213000000D+02 0.2612803065D+00 P 3 1.00 0.000000000000 0.1213000000D+02 0.6853616583D-01 0.6533000000D+01 0.3828209263D+00 0.3028000000D+01 0.6059914663D+00 P 1 1.00 0.000000000000 0.1344000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.5823000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2558000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.8651000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.8605000000D+02 0.2798918392D-01 0.2449000000D+02 0.1650210844D+00 0.8442000000D+01 0.4373628739D+00 0.2981000000D+01 0.5725537623D+00 D 1 1.00 0.000000000000 0.9790000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.5280000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1320000000D+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 15 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= 1.26D-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= 2.60D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+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) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Virtual (T1U) (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) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 4-A1G. Initial guess = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 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. SCF Done: E(UB3LYP) = -2235.81124097 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 1.5000 = 3.7504 S= 1.5001 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 3.7504, after 3.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (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) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Virtual (T1U) (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) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 4-A1G. Alpha occ. eigenvalues -- -425.85252 -53.84584 -48.13497 -48.13497 -48.13497 Alpha occ. eigenvalues -- -7.00934 -5.06743 -5.06743 -5.06743 -1.65138 Alpha occ. eigenvalues -- -1.65138 -1.65138 -1.65138 -1.65138 -0.60005 Alpha occ. eigenvalues -- -0.24771 -0.24771 -0.24771 Alpha virt. eigenvalues -- -0.00029 0.03595 0.03595 0.03595 0.17382 Alpha virt. eigenvalues -- 0.17382 0.17382 0.17382 0.17382 0.31550 Alpha virt. eigenvalues -- 0.31550 0.31550 0.36438 1.05924 1.05924 Alpha virt. eigenvalues -- 1.05924 1.05924 1.05924 1.49529 1.49529 Alpha virt. eigenvalues -- 1.49529 3.74618 3.74618 3.74618 3.74618 Alpha virt. eigenvalues -- 3.74618 5.99474 5.99474 5.99474 6.03729 Alpha virt. eigenvalues -- 47.60910 243.00369 243.00369 243.00369 900.88767 Beta occ. eigenvalues -- -425.84729 -53.84326 -48.12991 -48.12991 -48.12991 Beta occ. eigenvalues -- -7.00168 -5.05796 -5.05796 -5.05796 -1.64193 Beta occ. eigenvalues -- -1.64193 -1.64193 -1.64193 -1.64193 -0.49932 Beta virt. eigenvalues -- -0.11963 -0.11963 -0.11963 0.00865 0.04501 Beta virt. eigenvalues -- 0.04501 0.04501 0.21979 0.21979 0.21979 Beta virt. eigenvalues -- 0.21979 0.21979 0.34564 0.34564 0.34564 Beta virt. eigenvalues -- 0.39742 1.12293 1.12293 1.12293 1.12293 Beta virt. eigenvalues -- 1.12293 1.53893 1.53893 1.53893 3.77836 Beta virt. eigenvalues -- 3.77836 3.77836 3.77836 3.77836 6.02327 Beta virt. eigenvalues -- 6.02327 6.02327 6.05789 47.61594 243.01055 Beta virt. eigenvalues -- 243.01055 243.01055 900.89187 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -425.85252 -53.84584 -48.13497 -48.13497 -48.13497 1 1 As 1S 0.40096 -0.13196 0.00000 0.00000 0.00000 2 2S 0.66206 -0.37331 0.00000 0.00000 0.00000 3 3S 0.01196 0.55271 0.00000 0.00000 0.00000 4 4S -0.00345 0.56237 0.00000 0.00000 0.00000 5 5S 0.00154 0.06208 0.00000 0.00000 0.00000 6 6S -0.00068 -0.01014 0.00000 0.00000 0.00000 7 7S 0.00021 0.00256 0.00000 0.00000 0.00000 8 8S -0.00013 -0.00154 0.00000 0.00000 0.00000 9 9S 0.00003 0.00034 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 0.00000 -0.00021 11 9PY 0.00000 0.00000 -0.00021 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.13296 14 10PY 0.00000 0.00000 0.13296 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.13296 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.92231 17 11PY 0.00000 0.00000 0.92231 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.92231 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.02549 20 12PY 0.00000 0.00000 0.02549 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.02549 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 -0.00843 23 13PY 0.00000 0.00000 -0.00843 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 -0.00843 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00498 26 14PY 0.00000 0.00000 0.00498 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00498 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 -0.00233 29 15PY 0.00000 0.00000 -0.00233 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 -0.00233 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00075 32 16PY 0.00000 0.00000 0.00075 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00075 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 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (T2G)--O Eigenvalues -- -7.00934 -5.06743 -5.06743 -5.06743 -1.65138 1 1 As 1S 0.05189 0.00000 0.00000 0.00000 0.00000 2 2S 0.16035 0.00000 0.00000 0.00000 0.00000 3 3S -0.35163 0.00000 0.00000 0.00000 0.00000 4 4S -0.50299 0.00000 0.00000 0.00000 0.00000 5 5S 0.55587 0.00000 0.00000 0.00000 0.00000 6 6S 0.71966 0.00000 0.00000 0.00000 0.00000 7 7S 0.04750 0.00000 0.00000 0.00000 0.00000 8 8S -0.02106 0.00000 0.00000 0.00000 0.00000 9 9S 0.00428 0.00000 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 -0.00016 0.00000 0.00000 11 9PY 0.00000 -0.00016 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 13 10PX 0.00000 0.00000 -0.05381 0.00000 0.00000 14 10PY 0.00000 -0.05381 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 -0.05381 0.00000 16 11PX 0.00000 0.00000 -0.40967 0.00000 0.00000 17 11PY 0.00000 -0.40967 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 -0.40967 0.00000 19 12PX 0.00000 0.00000 0.85815 0.00000 0.00000 20 12PY 0.00000 0.85815 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.85815 0.00000 22 13PX 0.00000 0.00000 0.27399 0.00000 0.00000 23 13PY 0.00000 0.27399 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.27399 0.00000 25 14PX 0.00000 0.00000 0.03228 0.00000 0.00000 26 14PY 0.00000 0.03228 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.03228 0.00000 28 15PX 0.00000 0.00000 -0.00136 0.00000 0.00000 29 15PY 0.00000 -0.00136 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 -0.00136 0.00000 31 16PX 0.00000 0.00000 0.00058 0.00000 0.00000 32 16PY 0.00000 0.00058 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00058 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 0.84268 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 0.26568 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 0.03112 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 0.01407 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 11 12 13 14 15 (T2G)--O (T2G)--O (EG)--O (EG)--O (A1G)--O Eigenvalues -- -1.65138 -1.65138 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0.00000 2.04677 19 12PX -0.31947 0.00000 0.00000 1.53929 20 12PY -0.00000 -0.31947 0.00000 0.00000 1.53929 21 12PZ 0.00000 0.00000 -0.31947 0.00000 -0.00000 22 13PX -0.03510 -0.00000 -0.00000 0.34626 -0.00000 23 13PY -0.00000 -0.03510 -0.00000 0.00000 0.34626 24 13PZ 0.00000 -0.00000 -0.03510 0.00000 0.00000 25 14PX 0.00009 0.00000 -0.00000 0.00268 0.00000 26 14PY -0.00000 0.00009 0.00000 0.00000 0.00268 27 14PZ -0.00000 0.00000 0.00009 -0.00000 -0.00000 28 15PX 0.00105 0.00000 -0.00000 -0.02348 0.00000 29 15PY 0.00000 0.00105 -0.00000 -0.00000 -0.02348 30 15PZ -0.00000 -0.00000 0.00105 0.00000 0.00000 31 16PX 0.00024 -0.00000 0.00000 -0.00523 0.00000 32 16PY -0.00000 0.00024 0.00000 0.00000 -0.00523 33 16PZ 0.00000 0.00000 0.00024 0.00000 -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 21 22 23 24 25 21 12PZ 1.53929 22 13PX 0.00000 0.15826 23 13PY 0.00000 -0.00000 0.15826 24 13PZ 0.34626 -0.00000 0.00000 0.15826 25 14PX 0.00000 0.00186 0.00000 0.00000 0.03408 26 14PY -0.00000 0.00000 0.00186 -0.00000 0.00000 27 14PZ 0.00268 0.00000 -0.00000 0.00186 -0.00000 28 15PX -0.00000 -0.02075 0.00000 0.00000 0.07950 29 15PY 0.00000 0.00000 -0.02075 -0.00000 -0.00000 30 15PZ -0.02348 0.00000 -0.00000 -0.02075 0.00000 31 16PX 0.00000 -0.00546 0.00000 0.00000 0.02836 32 16PY 0.00000 0.00000 -0.00546 -0.00000 0.00000 33 16PZ -0.00523 -0.00000 -0.00000 -0.00546 -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 0.03408 27 14PZ 0.00000 0.03408 28 15PX 0.00000 -0.00000 0.29763 29 15PY 0.07950 0.00000 0.00000 0.29763 30 15PZ 0.00000 0.07950 0.00000 -0.00000 0.29763 31 16PX -0.00000 -0.00000 0.16470 0.00000 -0.00000 32 16PY 0.02836 -0.00000 -0.00000 0.16470 -0.00000 33 16PZ -0.00000 0.02836 -0.00000 -0.00000 0.16470 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 0.18378 32 16PY -0.00000 0.18378 33 16PZ -0.00000 0.00000 0.18378 34 17D 0 0.00000 0.00000 0.00000 1.42439 35 17D+1 0.00000 0.00000 0.00000 0.00000 1.42439 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 0.19135 -0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.19135 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 0.00962 0.00000 45 19D+1 0.00000 0.00000 0.00000 -0.00000 0.00962 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 0.00063 -0.00000 50 20D+1 0.00000 0.00000 0.00000 -0.00000 0.00063 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 1.42439 37 17D+2 0.00000 1.42439 38 17D-2 -0.00000 0.00000 1.42439 39 18D 0 -0.00000 -0.00000 0.00000 0.14219 40 18D+1 0.00000 0.00000 0.00000 -0.00000 0.14219 41 18D-1 0.19135 -0.00000 -0.00000 -0.00000 -0.00000 42 18D+2 -0.00000 0.19135 -0.00000 -0.00000 -0.00000 43 18D-2 -0.00000 -0.00000 0.19135 -0.00000 0.00000 44 19D 0 -0.00000 -0.00000 0.00000 0.01226 -0.00000 45 19D+1 -0.00000 0.00000 0.00000 -0.00000 0.01226 46 19D-1 0.00962 0.00000 -0.00000 -0.00000 0.00000 47 19D+2 0.00000 0.00962 0.00000 0.00000 -0.00000 48 19D-2 0.00000 0.00000 0.00962 0.00000 0.00000 49 20D 0 -0.00000 0.00000 0.00000 0.00158 0.00000 50 20D+1 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 51 20D-1 0.00063 -0.00000 0.00000 0.00000 -0.00000 52 20D+2 -0.00000 0.00063 -0.00000 0.00000 0.00000 53 20D-2 0.00000 -0.00000 0.00063 -0.00000 0.00000 41 42 43 44 45 41 18D-1 0.14219 42 18D+2 0.00000 0.14219 43 18D-2 -0.00000 -0.00000 0.14219 44 19D 0 -0.00000 -0.00000 0.00000 0.00150 45 19D+1 0.00000 -0.00000 0.00000 -0.00000 0.00150 46 19D-1 0.01226 -0.00000 0.00000 -0.00000 -0.00000 47 19D+2 0.00000 0.01226 0.00000 -0.00000 -0.00000 48 19D-2 0.00000 -0.00000 0.01226 0.00000 0.00000 49 20D 0 0.00000 0.00000 -0.00000 0.00034 0.00000 50 20D+1 0.00000 -0.00000 0.00000 -0.00000 0.00034 51 20D-1 0.00158 0.00000 -0.00000 -0.00000 -0.00000 52 20D+2 0.00000 0.00158 0.00000 -0.00000 0.00000 53 20D-2 -0.00000 0.00000 0.00158 0.00000 0.00000 46 47 48 49 50 46 19D-1 0.00150 47 19D+2 -0.00000 0.00150 48 19D-2 0.00000 -0.00000 0.00150 49 20D 0 0.00000 0.00000 0.00000 0.00037 50 20D+1 0.00000 0.00000 0.00000 -0.00000 0.00037 51 20D-1 0.00034 0.00000 -0.00000 -0.00000 0.00000 52 20D+2 0.00000 0.00034 -0.00000 0.00000 -0.00000 53 20D-2 -0.00000 -0.00000 0.00034 -0.00000 0.00000 51 52 53 51 20D-1 0.00037 52 20D+2 -0.00000 0.00037 53 20D-2 -0.00000 -0.00000 0.00037 Gross orbital populations: Total Alpha Beta Spin 1 1 As 1S 0.77116 0.38557 0.38558 -0.00001 2 2S 1.18538 0.59269 0.59268 0.00001 3 3S 1.02964 0.51484 0.51480 0.00003 4 4S 0.94728 0.47365 0.47362 0.00003 5 5S 0.84203 0.42075 0.42127 -0.00052 6 6S 1.19455 0.59634 0.59821 -0.00187 7 7S 1.34851 0.67589 0.67262 0.00328 8 8S 0.65542 0.33164 0.32378 0.00785 9 9S 0.02604 0.00862 0.01742 -0.00881 10 9PX 0.00838 0.00838 -0.00000 0.00838 11 9PY 0.00838 0.00838 -0.00000 0.00838 12 9PZ 0.00838 0.00838 -0.00000 0.00838 13 10PX 0.16729 0.08394 0.08335 0.00059 14 10PY 0.16729 0.08394 0.08335 0.00059 15 10PZ 0.16729 0.08394 0.08335 0.00059 16 11PX 1.82462 0.91212 0.91250 -0.00037 17 11PY 1.82462 0.91212 0.91250 -0.00037 18 11PZ 1.82462 0.91212 0.91250 -0.00037 19 12PX 1.53527 0.77957 0.75570 0.02387 20 12PY 1.53527 0.77957 0.75570 0.02387 21 12PZ 1.53527 0.77957 0.75570 0.02387 22 13PX 0.44467 0.21256 0.23211 -0.01955 23 13PY 0.44467 0.21256 0.23211 -0.01955 24 13PZ 0.44467 0.21256 0.23211 -0.01955 25 14PX 0.14692 0.13034 0.01658 0.11375 26 14PY 0.14692 0.13034 0.01658 0.11375 27 14PZ 0.14692 0.13034 0.01658 0.11375 28 15PX 0.50125 0.50152 -0.00027 0.50179 29 15PY 0.50125 0.50152 -0.00027 0.50179 30 15PZ 0.50125 0.50152 -0.00027 0.50179 31 16PX 0.37161 0.37157 0.00004 0.37153 32 16PY 0.37161 0.37157 0.00004 0.37153 33 16PZ 0.37161 0.37157 0.00004 0.37153 34 17D 0 1.62599 0.81115 0.81483 -0.00368 35 17D+1 1.62599 0.81115 0.81483 -0.00368 36 17D-1 1.62599 0.81115 0.81483 -0.00368 37 17D+2 1.62599 0.81115 0.81483 -0.00368 38 17D-2 1.62599 0.81115 0.81483 -0.00368 39 18D 0 0.34737 0.17361 0.17377 -0.00016 40 18D+1 0.34737 0.17361 0.17377 -0.00016 41 18D-1 0.34737 0.17361 0.17377 -0.00016 42 18D+2 0.34737 0.17361 0.17377 -0.00016 43 18D-2 0.34737 0.17361 0.17377 -0.00016 44 19D 0 0.02372 0.01370 0.01002 0.00369 45 19D+1 0.02372 0.01370 0.01002 0.00369 46 19D-1 0.02372 0.01370 0.01002 0.00369 47 19D+2 0.02372 0.01370 0.01002 0.00369 48 19D-2 0.02372 0.01370 0.01002 0.00369 49 20D 0 0.00292 0.00154 0.00138 0.00015 50 20D+1 0.00292 0.00154 0.00138 0.00015 51 20D-1 0.00292 0.00154 0.00138 0.00015 52 20D+2 0.00292 0.00154 0.00138 0.00015 53 20D-2 0.00292 0.00154 0.00138 0.00015 Condensed to atoms (all electrons): 1 1 As 33.000000 Atomic-Atomic Spin Densities. 1 1 As 3.000000 Mulliken charges and spin densities: 1 2 1 As 0.000000 3.000000 Sum of Mulliken charges = 0.00000 3.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 As 0.000000 3.000000 Electronic spatial extent (au): = 40.9804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3734 YY= -18.3734 ZZ= -18.3734 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0000 ZZ= -0.0000 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6289 YYYY= -28.6289 ZZZZ= -28.6289 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -9.5430 XXZZ= -9.5430 YYZZ= -9.5430 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-5.346843417824D+03 KE= 2.232997961387D+03 Symmetry AG KE= 1.382633790776D+03 Symmetry B1G KE= 3.401308615384D+01 Symmetry B2G KE= 3.401308615384D+01 Symmetry B3G KE= 3.401308615384D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.494416373831D+02 Symmetry B2U KE= 2.494416373831D+02 Symmetry B3U KE= 2.494416373831D+02 Symmetry AG SP=-5.180300259232D-16 Symmetry B1G SP= 2.470654812200D-15 Symmetry B2G SP= 3.084724124204D-15 Symmetry B3G SP= 2.550336895615D-15 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 1.000000000000D+00 Symmetry B2U SP= 1.000000000000D+00 Symmetry B3U SP= 1.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -425.852522 528.154302 2 (A1G)--O -53.845836 102.521717 3 (T1U)--O -48.134969 102.090115 4 (T1U)--O -48.134969 102.090115 5 (T1U)--O -48.134969 102.090115 6 (A1G)--O -7.009336 23.809595 7 (T1U)--O -5.067426 21.744428 8 (T1U)--O -5.067426 21.744428 9 (T1U)--O -5.067426 21.744428 10 (T2G)--O -1.651384 16.963216 11 (T2G)--O -1.651384 16.963216 12 (T2G)--O -1.651384 16.963216 13 (EG)--O -1.651384 16.963216 14 (EG)--O -1.651384 16.963216 15 (A1G)--O -0.600046 2.804161 16 (T1U)--O -0.247709 1.786384 17 (T1U)--O -0.247709 1.786384 18 (T1U)--O -0.247709 1.786384 19 (A1G)--V -0.000295 0.321829 20 (T1U)--V 0.035949 0.247031 21 (T1U)--V 0.035949 0.247031 22 (T1U)--V 0.035949 0.247031 23 (T2G)--V 0.173823 0.875358 24 (T2G)--V 0.173823 0.875358 25 (T2G)--V 0.173823 0.875358 26 (EG)--V 0.173823 0.875358 27 (EG)--V 0.173823 0.875358 28 (T1U)--V 0.315500 1.559998 29 (T1U)--V 0.315500 1.559998 30 (T1U)--V 0.315500 1.559998 31 (A1G)--V 0.364380 2.418803 32 (T2G)--V 1.059243 3.880162 33 (T2G)--V 1.059243 3.880162 34 (T2G)--V 1.059243 3.880162 35 (EG)--V 1.059243 3.880162 36 (EG)--V 1.059243 3.880162 37 (T1U)--V 1.495286 5.349391 38 (T1U)--V 1.495286 5.349391 39 (T1U)--V 1.495286 5.349391 40 (T2G)--V 3.746180 12.980691 41 (T2G)--V 3.746180 12.980691 42 (T2G)--V 3.746180 12.980691 43 (EG)--V 3.746180 12.980691 44 (EG)--V 3.746180 12.980691 45 (T1U)--V 5.994738 25.418633 46 (T1U)--V 5.994738 25.418633 47 (T1U)--V 5.994738 25.418633 48 (A1G)--V 6.037289 29.583599 49 (A1G)--V 47.609098 173.609571 50 (T1U)--V 243.003694 644.635918 51 (T1U)--V 243.003694 644.635918 52 (T1U)--V 243.003694 644.635918 53 (A1G)--V 900.887665 2277.829615 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -425.847287 528.161384 2 (A1G)--O -53.843263 102.521789 3 (T1U)--O -48.129907 102.084521 4 (T1U)--O -48.129907 102.084521 5 (T1U)--O -48.129907 102.084521 6 (A1G)--O -7.001679 23.798933 7 (T1U)--O -5.057962 21.736189 8 (T1U)--O -5.057962 21.736189 9 (T1U)--O -5.057962 21.736189 10 (T2G)--O -1.641932 17.049870 11 (T2G)--O -1.641932 17.049870 12 (T2G)--O -1.641932 17.049870 13 (EG)--O -1.641932 17.049870 14 (EG)--O -1.641932 17.049870 15 (A1G)--O -0.499320 2.835738 16 (T1U)--V -0.119626 1.504696 17 (T1U)--V -0.119626 1.504696 18 (T1U)--V -0.119626 1.504696 19 (A1G)--V 0.008655 0.299818 20 (T1U)--V 0.045011 0.341986 21 (T1U)--V 0.045011 0.341986 22 (T1U)--V 0.045011 0.341986 23 (T2G)--V 0.219792 0.799530 24 (T2G)--V 0.219792 0.799530 25 (T2G)--V 0.219792 0.799530 26 (EG)--V 0.219792 0.799530 27 (EG)--V 0.219792 0.799530 28 (T1U)--V 0.345643 1.752290 29 (T1U)--V 0.345643 1.752290 30 (T1U)--V 0.345643 1.752290 31 (A1G)--V 0.397417 2.456635 32 (T2G)--V 1.122934 3.916408 33 (T2G)--V 1.122934 3.916408 34 (T2G)--V 1.122934 3.916408 35 (EG)--V 1.122934 3.916408 36 (EG)--V 1.122934 3.916408 37 (T1U)--V 1.538931 5.399272 38 (T1U)--V 1.538931 5.399272 39 (T1U)--V 1.538931 5.399272 40 (T2G)--V 3.778361 12.933619 41 (T2G)--V 3.778361 12.933619 42 (T2G)--V 3.778361 12.933619 43 (EG)--V 3.778361 12.933619 44 (EG)--V 3.778361 12.933619 45 (T1U)--V 6.023266 25.373684 46 (T1U)--V 6.023266 25.373684 47 (T1U)--V 6.023266 25.373684 48 (A1G)--V 6.057888 29.544623 49 (A1G)--V 47.615942 173.607532 50 (T1U)--V 243.010545 644.639260 51 (T1U)--V 243.010545 644.639260 52 (T1U)--V 243.010545 644.639260 53 (A1G)--V 900.891866 2277.826742 Total kinetic energy from orbitals= 2.232997961387D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 As(75) -0.27697 -70.89948 -25.29870 -23.64952 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 1 As(75) Bbb 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: As (quartet) 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 As 1 S Cor( 1S) 2.00000 2 As 1 S Cor( 2S) 2.00000 3 As 1 S Cor( 3S) 2.00000 4 As 1 S Val( 4S) 1.99993 5 As 1 S Ryd( 5S) 0.00007 6 As 1 S Ryd( 6S) 0.00000 7 As 1 S Ryd( 7S) 0.00000 8 As 1 S Ryd( 9S) 0.00000 9 As 1 S Ryd( 8S) 0.00000 10 As 1 px Cor( 2p) 2.00000 11 As 1 px Cor( 3p) 2.00000 12 As 1 px Val( 4p) 1.00000 13 As 1 px Ryd( 5p) 0.00000 14 As 1 px Ryd( 8p) 0.00000 15 As 1 px Ryd( 7p) 0.00000 16 As 1 px Ryd( 6p) 0.00000 17 As 1 px Ryd( 9p) 0.00000 18 As 1 py Cor( 2p) 2.00000 19 As 1 py Cor( 3p) 2.00000 20 As 1 py Val( 4p) 1.00000 21 As 1 py Ryd( 5p) 0.00000 22 As 1 py Ryd( 8p) 0.00000 23 As 1 py Ryd( 7p) 0.00000 24 As 1 py Ryd( 6p) 0.00000 25 As 1 py Ryd( 9p) 0.00000 26 As 1 pz Cor( 2p) 2.00000 27 As 1 pz Cor( 3p) 2.00000 28 As 1 pz Val( 4p) 1.00000 29 As 1 pz Ryd( 5p) 0.00000 30 As 1 pz Ryd( 8p) 0.00000 31 As 1 pz Ryd( 7p) 0.00000 32 As 1 pz Ryd( 6p) 0.00000 33 As 1 pz Ryd( 9p) 0.00000 34 As 1 dxy Cor( 3d) 1.99997 35 As 1 dxy Ryd( 4d) 0.00003 36 As 1 dxy Ryd( 5d) 0.00000 37 As 1 dxy Ryd( 6d) 0.00000 38 As 1 dxz Cor( 3d) 1.99997 39 As 1 dxz Ryd( 4d) 0.00003 40 As 1 dxz Ryd( 5d) 0.00000 41 As 1 dxz Ryd( 6d) 0.00000 42 As 1 dyz Cor( 3d) 1.99997 43 As 1 dyz Ryd( 4d) 0.00003 44 As 1 dyz Ryd( 6d) 0.00000 45 As 1 dyz Ryd( 5d) 0.00000 46 As 1 dx2y2 Cor( 3d) 1.99997 47 As 1 dx2y2 Ryd( 4d) 0.00003 48 As 1 dx2y2 Ryd( 5d) 0.00000 49 As 1 dx2y2 Ryd( 6d) 0.00000 50 As 1 dz2 Cor( 3d) 1.99997 51 As 1 dz2 Ryd( 4d) 0.00003 52 As 1 dz2 Ryd( 6d) 0.00000 53 As 1 dz2 Ryd( 5d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- As 1 -0.00000 27.99987 4.99993 0.00020 33.00000 ======================================================================= * Total * -0.00000 27.99987 4.99993 0.00020 33.00000 Natural Population -------------------------------------------------------- Core 27.99987 ( 99.9995% of 28) Valence 4.99993 ( 99.9986% of 5) Natural Minimal Basis 32.99980 ( 99.9994% of 33) Natural Rydberg Basis 0.00020 ( 0.0006% of 33) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- As 1 [core]4S( 2.00)4p( 3.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 As 1 S Cor( 1S) 1.00000 -422.86118 2 As 1 S Cor( 2S) 1.00000 -56.77041 3 As 1 S Cor( 3S) 1.00000 -7.07407 4 As 1 S Val( 4S) 0.99997 -0.60202 5 As 1 S Ryd( 5S) 0.00003 0.66431 6 As 1 S Ryd( 6S) 0.00000 5.00710 7 As 1 S Ryd( 7S) 0.00000 29.81062 8 As 1 S Ryd( 9S) 0.00000 593.63325 9 As 1 S Ryd( 8S) 0.00000 325.78280 10 As 1 px Cor( 2p) 1.00000 -48.12801 11 As 1 px Val( 3p) 1.00000 -5.07438 12 As 1 px Cor( 4p) 1.00000 -0.24771 13 As 1 px Ryd( 7p) 0.00000 4.29039 14 As 1 px Ryd( 5p) 0.00000 0.43310 15 As 1 px Ryd( 8p) 0.00000 94.31309 16 As 1 px Ryd( 9p) 0.00000 149.38394 17 As 1 px Ryd( 6p) 0.00000 2.42465 18 As 1 py Cor( 2p) 1.00000 -48.12801 19 As 1 py Val( 3p) 1.00000 -5.07438 20 As 1 py Cor( 4p) 1.00000 -0.24771 21 As 1 py Ryd( 7p) 0.00000 4.29039 22 As 1 py Ryd( 5p) 0.00000 0.43310 23 As 1 py Ryd( 8p) 0.00000 94.31309 24 As 1 py Ryd( 9p) 0.00000 149.38394 25 As 1 py Ryd( 6p) 0.00000 2.42465 26 As 1 pz Cor( 2p) 1.00000 -48.12801 27 As 1 pz Val( 3p) 1.00000 -5.07438 28 As 1 pz Cor( 4p) 1.00000 -0.24771 29 As 1 pz Ryd( 7p) 0.00000 4.29039 30 As 1 pz Ryd( 5p) 0.00000 0.43310 31 As 1 pz Ryd( 8p) 0.00000 94.31309 32 As 1 pz Ryd( 9p) 0.00000 149.38394 33 As 1 pz Ryd( 6p) 0.00000 2.42465 34 As 1 dxy Cor( 3d) 0.99999 -1.65135 35 As 1 dxy Ryd( 4d) 0.00001 0.69377 36 As 1 dxy Ryd( 6d) 0.00000 3.25639 37 As 1 dxy Ryd( 5d) 0.00000 1.02905 38 As 1 dxz Cor( 3d) 0.99999 -1.65135 39 As 1 dxz Ryd( 4d) 0.00001 0.69377 40 As 1 dxz Ryd( 6d) 0.00000 3.25639 41 As 1 dxz Ryd( 5d) 0.00000 1.02905 42 As 1 dyz Cor( 3d) 0.99999 -1.65135 43 As 1 dyz Ryd( 4d) 0.00001 0.69377 44 As 1 dyz Ryd( 6d) 0.00000 3.25639 45 As 1 dyz Ryd( 5d) 0.00000 1.02905 46 As 1 dx2y2 Cor( 3d) 0.99999 -1.65135 47 As 1 dx2y2 Ryd( 4d) 0.00001 0.69377 48 As 1 dx2y2 Ryd( 6d) 0.00000 3.25639 49 As 1 dx2y2 Ryd( 5d) 0.00000 1.02905 50 As 1 dz2 Cor( 3d) 0.99999 -1.65135 51 As 1 dz2 Ryd( 4d) 0.00001 0.69377 52 As 1 dz2 Ryd( 6d) 0.00000 3.25639 53 As 1 dz2 Ryd( 5d) 0.00000 1.02905 WARNING: Population inversion found on atom As 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- As 1 -1.50000 13.99994 3.99997 0.00010 18.00000 ======================================================================= * Total * -1.50000 13.99994 3.99997 0.00010 18.00000 Natural Population -------------------------------------------------------- Core 13.99994 ( 99.9995% of 14) Valence 3.99997 ( 99.9991% of 4) Natural Minimal Basis 17.99990 ( 99.9995% of 18) Natural Rydberg Basis 0.00010 ( 0.0005% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- As 1 [core]4S( 1.00) 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 17.99994 0.00006 14 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99994 (100.000% of 14) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 17.99994 (100.000% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00006 ( 0.000% of 18) ================== ============================ Total non-Lewis 0.00006 ( 0.000% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)As 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)As 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)As 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)As 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)As 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 6. (1.00000) CR ( 6)As 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)As 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 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 8. (1.00000) CR ( 8)As 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)As 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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)As 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. (0.99999) CR (11)As 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. (0.99999) CR (12)As 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)As 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)As 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)As 1 s(100.00%) -0.0000 -0.0000 0.0000 1.0000 -0.0059 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.00000) LP ( 2)As 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 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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)As 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 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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)As 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 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.00001) RY*( 1)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00001) RY*( 2)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00001) RY*( 3)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00001) RY*( 4)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00001) RY*( 5)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 6)As 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)As 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)As 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)As 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)As 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)As 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)As 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)As 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)As 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)As 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)As 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)As 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)As 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)As 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(20)As 1 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(21)As 1 s(100.00%) 40. (0.00000) RY*(22)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)As 1 s(100.00%) 43. (0.00000) RY*(25)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)As 1 s(100.00%) 46. (0.00000) RY*(28)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)As 1 s(100.00%) 49. (0.00000) RY*(31)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)As 1 s(100.00%) 52. (0.00000) RY*(34)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(35)As 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)As 1 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)As 1 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 4)As 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 (As) 1. CR ( 1)As 1 1.00000 -422.86118 2. CR ( 2)As 1 1.00000 -56.77041 3. CR ( 3)As 1 1.00000 -7.07407 4. CR ( 4)As 1 1.00000 -48.12801 5. CR ( 5)As 1 1.00000 -0.24771 6. CR ( 6)As 1 1.00000 -48.12801 7. CR ( 7)As 1 1.00000 -0.24771 8. CR ( 8)As 1 1.00000 -48.12801 9. CR ( 9)As 1 1.00000 -0.24771 10. CR ( 10)As 1 0.99999 -1.65135 11. CR ( 11)As 1 0.99999 -1.65135 12. CR ( 12)As 1 0.99999 -1.65135 13. CR ( 13)As 1 0.99999 -1.65135 14. CR ( 14)As 1 0.99999 -1.65135 15. LP ( 1)As 1 1.00000 -0.60207 16. LP ( 2)As 1 1.00000 -5.07438 17. LP ( 3)As 1 1.00000 -5.07438 18. LP ( 4)As 1 1.00000 -5.07438 19. RY*( 1)As 1 0.00001 0.69377 20. RY*( 2)As 1 0.00001 0.69377 21. RY*( 3)As 1 0.00001 0.69377 22. RY*( 4)As 1 0.00001 0.69377 23. RY*( 5)As 1 0.00001 0.69377 24. RY*( 6)As 1 0.00000 4.29039 25. RY*( 7)As 1 0.00000 0.43310 26. RY*( 8)As 1 0.00000 94.31309 27. RY*( 9)As 1 0.00000 149.38394 28. RY*( 10)As 1 0.00000 2.42465 29. RY*( 11)As 1 0.00000 4.29039 30. RY*( 12)As 1 0.00000 0.43310 31. RY*( 13)As 1 0.00000 94.31309 32. RY*( 14)As 1 0.00000 149.38394 33. RY*( 15)As 1 0.00000 2.42465 34. RY*( 16)As 1 0.00000 4.29039 35. RY*( 17)As 1 0.00000 0.43310 36. RY*( 18)As 1 0.00000 94.31309 37. RY*( 19)As 1 0.00000 149.38394 38. RY*( 20)As 1 0.00000 2.42465 39. RY*( 21)As 1 0.00000 0.66435 40. RY*( 22)As 1 0.00000 3.25639 41. RY*( 23)As 1 0.00000 1.02905 42. RY*( 24)As 1 0.00000 5.00710 43. RY*( 25)As 1 0.00000 3.25639 44. RY*( 26)As 1 0.00000 1.02905 45. RY*( 27)As 1 0.00000 29.81062 46. RY*( 28)As 1 0.00000 3.25639 47. RY*( 29)As 1 0.00000 1.02905 48. RY*( 30)As 1 0.00000 593.63325 49. RY*( 31)As 1 0.00000 3.25639 50. RY*( 32)As 1 0.00000 1.02905 51. RY*( 33)As 1 0.00000 325.78280 52. RY*( 34)As 1 0.00000 3.25639 53. RY*( 35)As 1 0.00000 1.02905 ------------------------------- Total Lewis 17.99994 ( 99.9996%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00006 ( 0.0004%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 -1.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 As 1 S Cor( 1S) 1.00000 -422.85621 2 As 1 S Cor( 2S) 1.00000 -56.76768 3 As 1 S Cor( 3S) 1.00000 -7.06645 4 As 1 S Val( 4S) 0.99997 -0.50116 5 As 1 S Ryd( 5S) 0.00003 0.67355 6 As 1 S Ryd( 6S) 0.00000 5.02701 7 As 1 S Ryd( 7S) 0.00000 29.83063 8 As 1 S Ryd( 9S) 0.00000 593.64214 9 As 1 S Ryd( 8S) 0.00000 325.79839 10 As 1 px Cor( 2p) 1.00000 -48.12297 11 As 1 px Cor( 3p) 1.00000 -5.06490 12 As 1 px Ryd( 4p) 0.00000 -0.11561 13 As 1 px Val( 7p) 0.00000 4.33744 14 As 1 px Ryd( 5p) 0.00000 0.44005 15 As 1 px Ryd( 8p) 0.00000 94.33309 16 As 1 px Ryd( 9p) 0.00000 149.39921 17 As 1 px Ryd( 6p) 0.00000 2.44958 18 As 1 py Cor( 2p) 1.00000 -48.12297 19 As 1 py Cor( 3p) 1.00000 -5.06490 20 As 1 py Ryd( 4p) 0.00000 -0.11561 21 As 1 py Val( 7p) 0.00000 4.33744 22 As 1 py Ryd( 5p) 0.00000 0.44005 23 As 1 py Ryd( 8p) 0.00000 94.33309 24 As 1 py Ryd( 9p) 0.00000 149.39921 25 As 1 py Ryd( 6p) 0.00000 2.44958 26 As 1 pz Cor( 2p) 1.00000 -48.12297 27 As 1 pz Cor( 3p) 1.00000 -5.06490 28 As 1 pz Ryd( 4p) 0.00000 -0.11561 29 As 1 pz Val( 7p) 0.00000 4.33744 30 As 1 pz Ryd( 5p) 0.00000 0.44005 31 As 1 pz Ryd( 8p) 0.00000 94.33309 32 As 1 pz Ryd( 9p) 0.00000 149.39921 33 As 1 pz Ryd( 6p) 0.00000 2.44958 34 As 1 dxy Cor( 3d) 0.99999 -1.64190 35 As 1 dxy Ryd( 4d) 0.00001 0.77636 36 As 1 dxy Ryd( 6d) 0.00000 3.28516 37 As 1 dxy Ryd( 5d) 0.00000 1.05953 38 As 1 dxz Cor( 3d) 0.99999 -1.64190 39 As 1 dxz Ryd( 4d) 0.00001 0.77636 40 As 1 dxz Ryd( 6d) 0.00000 3.28516 41 As 1 dxz Ryd( 5d) 0.00000 1.05953 42 As 1 dyz Cor( 3d) 0.99999 -1.64190 43 As 1 dyz Ryd( 4d) 0.00001 0.77636 44 As 1 dyz Ryd( 6d) 0.00000 3.28516 45 As 1 dyz Ryd( 5d) 0.00000 1.05953 46 As 1 dx2y2 Cor( 3d) 0.99999 -1.64190 47 As 1 dx2y2 Ryd( 4d) 0.00001 0.77636 48 As 1 dx2y2 Ryd( 6d) 0.00000 3.28516 49 As 1 dx2y2 Ryd( 5d) 0.00000 1.05953 50 As 1 dz2 Cor( 3d) 0.99999 -1.64190 51 As 1 dz2 Ryd( 4d) 0.00001 0.77636 52 As 1 dz2 Ryd( 6d) 0.00000 3.28516 53 As 1 dz2 Ryd( 5d) 0.00000 1.05953 WARNING: Population inversion found on atom As 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- As 1 1.50000 13.99994 0.99997 0.00010 15.00000 ======================================================================= * Total * 1.50000 13.99994 0.99997 0.00010 15.00000 Natural Population -------------------------------------------------------- Core 13.99994 ( 99.9995% of 14) Valence 0.99997 ( 99.9966% of 1) Natural Minimal Basis 14.99990 ( 99.9993% of 15) Natural Rydberg Basis 0.00010 ( 0.0007% of 15) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- As 1 [core]4S( 1.00) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 14.99994 0.00006 14 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99994 (100.000% of 14) Valence Lewis 1.00000 (100.000% of 1) ================== ============================ Total Lewis 14.99994 (100.000% of 15) ----------------------------------------------------- Valence non-Lewis 0.00004 ( 0.000% of 15) Rydberg non-Lewis 0.00003 ( 0.000% of 15) ================== ============================ Total non-Lewis 0.00006 ( 0.000% of 15) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)As 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)As 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)As 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)As 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)As 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)As 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)As 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)As 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)As 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)As 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. (0.99999) CR (11)As 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. (0.99999) CR (12)As 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)As 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)As 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)As 1 s(100.00%) -0.0000 -0.0000 0.0000 1.0000 0.0059 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00001) LP*( 2)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) LP*( 3)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00001) LP*( 4)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00001) RY*( 1)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00001) RY*( 2)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*( 3)As 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 4)As 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)As 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)As 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)As 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)As 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)As 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)As 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)As 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)As 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)As 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)As 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)As 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)As 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)As 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)As 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)As 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(20)As 1 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(21)As 1 s(100.00%) 40. (0.00000) RY*(22)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)As 1 s(100.00%) 43. (0.00000) RY*(25)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)As 1 s(100.00%) 46. (0.00000) RY*(28)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)As 1 s(100.00%) 49. (0.00000) RY*(31)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)As 1 s(100.00%) 52. (0.00000) RY*(34)As 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(35)As 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 ======================================================================================== 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 (As) 1. CR ( 1)As 1 1.00000 -422.85621 2. CR ( 2)As 1 1.00000 -56.76768 3. CR ( 3)As 1 1.00000 -7.06645 4. CR ( 4)As 1 1.00000 -48.12297 5. CR ( 5)As 1 1.00000 -5.06490 6. CR ( 6)As 1 1.00000 -48.12297 7. CR ( 7)As 1 1.00000 -5.06490 8. CR ( 8)As 1 1.00000 -48.12297 9. CR ( 9)As 1 1.00000 -5.06490 10. CR ( 10)As 1 0.99999 -1.64190 11. CR ( 11)As 1 0.99999 -1.64190 12. CR ( 12)As 1 0.99999 -1.64190 13. CR ( 13)As 1 0.99999 -1.64190 14. CR ( 14)As 1 0.99999 -1.64190 15. LP ( 1)As 1 1.00000 -0.50120 16. LP*( 2)As 1 0.00001 0.77636 17. LP*( 3)As 1 0.00001 0.77636 18. LP*( 4)As 1 0.00001 0.77636 19. RY*( 1)As 1 0.00001 0.77636 20. RY*( 2)As 1 0.00001 0.77636 21. RY*( 3)As 1 0.00000 -0.11561 22. RY*( 4)As 1 0.00000 4.33744 23. RY*( 5)As 1 0.00000 0.44005 24. RY*( 6)As 1 0.00000 94.33309 25. RY*( 7)As 1 0.00000 149.39921 26. RY*( 8)As 1 0.00000 2.44958 27. RY*( 9)As 1 0.00000 -0.11561 28. RY*( 10)As 1 0.00000 4.33744 29. RY*( 11)As 1 0.00000 0.44005 30. RY*( 12)As 1 0.00000 94.33309 31. RY*( 13)As 1 0.00000 149.39921 32. RY*( 14)As 1 0.00000 2.44958 33. RY*( 15)As 1 0.00000 -0.11561 34. RY*( 16)As 1 0.00000 4.33744 35. RY*( 17)As 1 0.00000 0.44005 36. RY*( 18)As 1 0.00000 94.33309 37. RY*( 19)As 1 0.00000 149.39921 38. RY*( 20)As 1 0.00000 2.44958 39. RY*( 21)As 1 0.00000 0.67359 40. RY*( 22)As 1 0.00000 3.28516 41. RY*( 23)As 1 0.00000 1.05953 42. RY*( 24)As 1 0.00000 5.02701 43. RY*( 25)As 1 0.00000 3.28516 44. RY*( 26)As 1 0.00000 1.05953 45. RY*( 27)As 1 0.00000 29.83063 46. RY*( 28)As 1 0.00000 3.28516 47. RY*( 29)As 1 0.00000 1.05953 48. RY*( 30)As 1 0.00000 593.64214 49. RY*( 31)As 1 0.00000 3.28516 50. RY*( 32)As 1 0.00000 1.05953 51. RY*( 33)As 1 0.00000 325.79839 52. RY*( 34)As 1 0.00000 3.28516 53. RY*( 35)As 1 0.00000 1.05953 ------------------------------- Total Lewis 14.99994 ( 99.9996%) Valence non-Lewis 0.00004 ( 0.0003%) Rydberg non-Lewis 0.00003 ( 0.0002%) ------------------------------- Total unit 1 15.00000 (100.0000%) Charge unit 1 1.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\UB3LYP\6-311+G(2d,p)\As1(4)\BESSELMAN\24-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\As (quartet)\\0,4\As\\Version=ES64L-G16RevC.01\State=4-A1G\HF =-2235.811241\S2=3.750393\S2-1=0.\S2A=3.75\RMSD=1.559e-09\Dipole=0.,0. ,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(As1)]\\@ The archive entry for this job was punched. WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 2.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:20:53 2023.