Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/456309/Gau-15602.inp" -scrdir="/scratch/webmo-13362/456309/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15603. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 13-Feb-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ---------------------------------------------------------------- #N B3LYP/DGDZVP SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ---------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=27,6=1,11=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ---- XeF4 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Xe F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 3 A3 2 D2 0 Variables: B1 2.03 B2 2.03 B3 2.03 B4 2.03 A1 90. A2 90. A3 90. D1 180. D2 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.030000 3 9 0 2.030000 0.000000 0.000000 4 9 0 -2.030000 0.000000 0.000000 5 9 0 0.000000 0.000000 -2.030000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.030000 0.000000 3 F 2.030000 2.870854 0.000000 4 F 2.030000 2.870854 4.060000 0.000000 5 F 2.030000 4.060000 2.870854 2.870854 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.030000 -0.000000 3 9 0 2.030000 -0.000000 0.000000 4 9 0 -2.030000 0.000000 0.000000 5 9 0 -0.000000 -2.030000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2275875 3.2275875 1.6137938 Standard basis: DGDZVP (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2873468700D+06 0.1607080004D-02 0.4309530100D+05 0.1230012003D-01 0.9784128500D+04 0.6180248015D-01 0.2753638400D+04 0.2153880905D+00 0.8954391800D+03 0.4621484811D+00 0.3086236800D+03 0.3863970609D+00 S 3 1.00 0.000000000000 0.5839560900D+03 -0.1143845901D+00 0.7178511000D+02 0.6332253405D+00 0.3121570400D+02 0.4410587003D+00 S 3 1.00 0.000000000000 0.5717189000D+02 -0.2722830989D+00 0.1045042100D+02 0.8478492165D+00 0.4796343200D+01 0.3049035788D+00 S 3 1.00 0.000000000000 0.9601404400D+01 -0.3450485524D+00 0.2245144700D+01 0.8196189956D+00 0.1038242700D+01 0.3896310827D+00 S 2 1.00 0.000000000000 0.1726128600D+01 0.4391692013D+00 0.3319892100D+00 -0.1217253264D+01 S 1 1.00 0.000000000000 0.1311515600D+00 0.1000000000D+01 P 5 1.00 0.000000000000 0.4259572000D+04 0.7216149990D-02 0.1007476000D+04 0.5568173992D-01 0.3225573100D+03 0.2335722097D+00 0.1173065700D+03 0.5044039393D+00 0.4504384900D+02 0.3665276195D+00 P 3 1.00 0.000000000000 0.1711608300D+03 -0.2539229002D-01 0.2171036300D+02 0.4944531403D+00 0.8586272000D+01 0.5735099404D+00 P 3 1.00 0.000000000000 0.3927820900D+01 -0.4347689223D+00 0.1734725500D+01 -0.5241963127D+00 0.7693812900D+00 -0.1184807806D+00 P 2 1.00 0.000000000000 0.5217671000D+00 0.4301413556D+00 0.2123885700D+00 0.6266895104D+00 P 1 1.00 0.000000000000 0.8178085000D-01 0.1000000000D+01 D 5 1.00 0.000000000000 0.4435452000D+03 -0.1232775996D-01 0.1315612000D+03 -0.8916264969D-01 0.4881639500D+02 -0.3025427889D+00 0.1966012300D+02 -0.4998401482D+00 0.7956441900D+01 -0.3134044689D+00 D 3 1.00 0.000000000000 0.6824538500D+01 -0.2537549190D+00 0.2604977000D+01 -0.5660707677D+00 0.9422191800D+00 -0.3511077586D+00 D 1 1.00 0.000000000000 0.2750000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.6384714400D+04 -0.2030159990D-02 0.9588865200D+03 -0.1549809992D-01 0.2181901000D+03 -0.7577868962D-01 0.6136473100D+02 -0.2502723487D+00 0.1960289600D+02 -0.4801086476D+00 0.6564883400D+01 -0.3271613784D+00 S 2 1.00 0.000000000000 0.1381069400D+02 0.1461855196D+00 0.1229866500D+01 -0.1050340714D+01 S 1 1.00 0.000000000000 0.3584713200D+00 0.1000000000D+01 P 4 1.00 0.000000000000 0.4246991100D+02 0.2293373469D-01 0.9713881100D+01 0.1407939302D+00 0.2864038600D+01 0.4128952807D+00 0.8746054400D+00 0.6009524210D+00 P 1 1.00 0.000000000000 0.2425070600D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+01 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.6384714400D+04 -0.2030159990D-02 0.9588865200D+03 -0.1549809992D-01 0.2181901000D+03 -0.7577868962D-01 0.6136473100D+02 -0.2502723487D+00 0.1960289600D+02 -0.4801086476D+00 0.6564883400D+01 -0.3271613784D+00 S 2 1.00 0.000000000000 0.1381069400D+02 0.1461855196D+00 0.1229866500D+01 -0.1050340714D+01 S 1 1.00 0.000000000000 0.3584713200D+00 0.1000000000D+01 P 4 1.00 0.000000000000 0.4246991100D+02 0.2293373469D-01 0.9713881100D+01 0.1407939302D+00 0.2864038600D+01 0.4128952807D+00 0.8746054400D+00 0.6009524210D+00 P 1 1.00 0.000000000000 0.2425070600D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+01 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.6384714400D+04 -0.2030159990D-02 0.9588865200D+03 -0.1549809992D-01 0.2181901000D+03 -0.7577868962D-01 0.6136473100D+02 -0.2502723487D+00 0.1960289600D+02 -0.4801086476D+00 0.6564883400D+01 -0.3271613784D+00 S 2 1.00 0.000000000000 0.1381069400D+02 0.1461855196D+00 0.1229866500D+01 -0.1050340714D+01 S 1 1.00 0.000000000000 0.3584713200D+00 0.1000000000D+01 P 4 1.00 0.000000000000 0.4246991100D+02 0.2293373469D-01 0.9713881100D+01 0.1407939302D+00 0.2864038600D+01 0.4128952807D+00 0.8746054400D+00 0.6009524210D+00 P 1 1.00 0.000000000000 0.2425070600D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+01 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.6384714400D+04 -0.2030159990D-02 0.9588865200D+03 -0.1549809992D-01 0.2181901000D+03 -0.7577868962D-01 0.6136473100D+02 -0.2502723487D+00 0.1960289600D+02 -0.4801086476D+00 0.6564883400D+01 -0.3271613784D+00 S 2 1.00 0.000000000000 0.1381069400D+02 0.1461855196D+00 0.1229866500D+01 -0.1050340714D+01 S 1 1.00 0.000000000000 0.3584713200D+00 0.1000000000D+01 P 4 1.00 0.000000000000 0.4246991100D+02 0.2293373469D-01 0.9713881100D+01 0.1407939302D+00 0.2864038600D+01 0.4128952807D+00 0.8746054400D+00 0.6009524210D+00 P 1 1.00 0.000000000000 0.2425070600D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+01 0.1000000000D+01 **** There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 16 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 15 symmetry adapted basis functions of B2U symmetry. There are 15 symmetry adapted basis functions of B3U symmetry. 92 basis functions, 234 primitive gaussians, 99 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 587.5959238735 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 92 RedAO= T EigKep= 3.00D-02 NBF= 26 9 7 7 2 11 15 15 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 7 7 2 11 15 15 Defaulting to unpruned grid for atomic number 54. ExpMin= 8.18D-02 ExpMax= 2.87D+05 ExpMxC= 4.31D+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 Defaulting to unpruned grid for atomic number 54. 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: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (B1G) (A1G) (B2G) (EG) (EG) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (A1G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A2U) (EU) (EU) (EG) (EG) (A1G) (B2G) (A1G) (B1G) (B2G) (B2U) (EU) (EU) (A1G) (B1G) (A2U) (EG) (EG) (A2G) (EU) (EU) (B1G) (EU) (EU) (A1G) (B2U) (A2G) (EU) (EU) (EG) (EG) (B1U) (A1U) (B1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (B2G) (A1G) (B1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=14706222. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7633.17863549 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0020 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (B1G) (A1G) (EU) (EU) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A2U) (EU) (EU) (A1G) (EG) (EG) (B2G) (A1G) (B1G) (B2G) (B2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2U) (A2G) (EU) (EU) (B1G) (EU) (EU) (A1G) (B2U) (A2G) (EU) (EU) (A2U) (EG) (EG) (B1U) (A1U) (B1G) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (B2G) (A1G) (B1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- **********-184.93136-174.05629-174.05629-174.05231 Alpha occ. eigenvalues -- -38.27280 -33.64791 -33.64791 -33.63576 -25.03266 Alpha occ. eigenvalues -- -25.03263 -25.02423 -25.02423 -25.02143 -24.72256 Alpha occ. eigenvalues -- -24.72256 -24.72256 -24.72256 -7.18868 -5.53152 Alpha occ. eigenvalues -- -5.53152 -5.50519 -2.65750 -2.65640 -2.63499 Alpha occ. eigenvalues -- -2.63499 -2.62795 -1.22465 -1.20013 -1.20013 Alpha occ. eigenvalues -- -1.18701 -0.88177 -0.60175 -0.60175 -0.54079 Alpha occ. eigenvalues -- -0.47837 -0.47620 -0.45576 -0.45576 -0.44587 Alpha occ. eigenvalues -- -0.44587 -0.44530 -0.43109 -0.39904 -0.38893 Alpha virt. eigenvalues -- -0.18546 -0.18546 0.14908 0.17679 0.17679 Alpha virt. eigenvalues -- 0.19356 0.20065 0.20065 0.22188 0.41244 Alpha virt. eigenvalues -- 0.48740 0.66497 0.70403 0.70500 0.70500 Alpha virt. eigenvalues -- 0.72796 0.74854 0.75074 0.75074 0.75934 Alpha virt. eigenvalues -- 0.85272 0.85964 0.85964 1.61877 1.72011 Alpha virt. eigenvalues -- 1.72011 1.87155 2.17370 2.17886 2.19991 Alpha virt. eigenvalues -- 2.19991 2.20316 2.21410 2.21410 2.21631 Alpha virt. eigenvalues -- 2.21669 2.21817 2.21973 2.22214 2.22214 Alpha virt. eigenvalues -- 2.28037 2.28037 2.30640 2.30640 2.38111 Alpha virt. eigenvalues -- 2.48725 2.71199 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (EU)--O (EU)--O (A2U)--O Eigenvalues -- **********-184.93136-174.05629-174.05629-174.05231 1 1 Xe 1S 0.99410 -0.35797 0.00000 0.00000 0.00000 2 2S 0.01808 1.05137 0.00000 0.00000 0.00000 3 3S -0.00490 0.01290 0.00000 0.00000 0.00000 4 4S 0.00193 -0.00160 0.00000 0.00000 0.00000 5 5S 0.00133 -0.00072 0.00000 0.00000 0.00000 6 6S 0.00080 -0.00040 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.98895 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.98895 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.98898 10 8PX 0.00000 0.00000 0.02657 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.02657 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.02648 13 9PX 0.00000 0.00000 0.00454 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00454 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00434 16 10PX 0.00000 0.00000 0.00213 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00213 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00162 19 11PX 0.00000 0.00000 -0.00065 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 -0.00065 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00072 22 12D 0 0.00000 0.00002 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 -0.00001 -0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00003 0.00001 0.00000 0.00000 0.00000 33 14D+1 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64 6D-2 0.00119 65 4 F 1S 1.99954 66 2S 0.99565 67 3S 0.97841 68 4PX 1.12992 69 4PY 1.40919 70 4PZ 1.44333 71 5PX 0.37755 72 5PY 0.52067 73 5PZ 0.52508 74 6D 0 0.00092 75 6D+1 0.00126 76 6D-1 0.00001 77 6D+2 0.00278 78 6D-2 0.00119 79 5 F 1S 1.99954 80 2S 0.99565 81 3S 0.97841 82 4PX 1.40919 83 4PY 1.12992 84 4PZ 1.44333 85 5PX 0.52067 86 5PY 0.37755 87 5PZ 0.52508 88 6D 0 0.00092 89 6D+1 0.00001 90 6D-1 0.00126 91 6D+2 0.00278 92 6D-2 0.00119 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 52.009527 0.112120 0.112120 0.112120 0.112120 2 F 0.112120 9.280290 -0.003790 -0.003790 0.000669 3 F 0.112120 -0.003790 9.280290 0.000669 -0.003790 4 F 0.112120 -0.003790 0.000669 9.280290 -0.003790 5 F 0.112120 0.000669 -0.003790 -0.003790 9.280290 Mulliken charges: 1 1 Xe 1.541995 2 F -0.385499 3 F -0.385499 4 F -0.385499 5 F -0.385499 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 1.541995 2 F -0.385499 3 F -0.385499 4 F -0.385499 5 F -0.385499 Electronic spatial extent (au): = 646.6168 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= -56.0463 YY= -56.0463 ZZ= -45.0623 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6613 YY= -3.6613 ZZ= 7.3227 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= -332.8967 YYYY= -332.8967 ZZZZ= -38.0054 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -98.8961 XXZZ= -55.7705 YYZZ= -55.7705 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 5.875959238735D+02 E-N=-1.926916291865D+04 KE= 7.617979249371D+03 Symmetry AG KE= 4.285627386496D+03 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-5.505194 23.878827 23 (B1G)--O -2.657504 18.394215 24 (B2G)--O -2.656397 18.364977 25 (EG)--O -2.634987 18.354208 26 (EG)--O -2.634987 18.354208 27 (A1G)--O -2.627952 18.365139 28 (A1G)--O -1.224646 3.788643 29 (EU)--O -1.200130 3.899214 30 (EU)--O -1.200130 3.899214 31 (B1G)--O -1.187013 4.048392 32 (A1G)--O -0.881765 5.105220 33 (EU)--O -0.601747 3.434865 34 (EU)--O -0.601747 3.434865 35 (A2U)--O -0.540787 3.108098 36 (B1G)--O -0.478371 3.316025 37 (B2G)--O -0.476199 2.940241 38 (EG)--O -0.455763 3.141896 39 (EG)--O -0.455763 3.141896 40 (EU)--O -0.445866 3.232263 41 (EU)--O -0.445866 3.232263 42 (B2U)--O -0.445299 3.244056 43 (A2G)--O -0.431088 3.396318 44 (A1G)--O -0.399037 3.982343 45 (A2U)--O -0.388928 3.906677 46 (EU)--V -0.185455 4.900926 47 (EU)--V -0.185455 4.900926 48 (A2U)--V 0.149080 1.915386 49 (EU)--V 0.176788 1.788610 50 (EU)--V 0.176788 1.788610 51 (A1G)--V 0.193560 3.190514 52 (EG)--V 0.200654 2.823262 53 (EG)--V 0.200654 2.823262 54 (B2G)--V 0.221878 3.146649 55 (A1G)--V 0.412442 3.523046 56 (B1G)--V 0.487403 4.028374 57 (B2G)--V 0.664969 2.991485 58 (B2U)--V 0.704027 3.237120 59 (EU)--V 0.704998 3.264849 60 (EU)--V 0.704998 3.264849 61 (A1G)--V 0.727958 3.557466 62 (B1G)--V 0.748543 3.530509 63 (EG)--V 0.750738 3.151539 64 (EG)--V 0.750738 3.151539 65 (A2U)--V 0.759337 3.183456 66 (A2G)--V 0.852719 3.334967 67 (EU)--V 0.859642 3.497984 68 (EU)--V 0.859642 3.497984 69 (B1G)--V 1.618765 4.833716 70 (EU)--V 1.720115 5.521148 71 (EU)--V 1.720115 5.521148 72 (A1G)--V 1.871555 4.891030 73 (B2U)--V 2.173701 3.500254 74 (A2G)--V 2.178860 3.518376 75 (EU)--V 2.199907 3.564061 76 (EU)--V 2.199907 3.564061 77 (A2U)--V 2.203160 3.560886 78 (EG)--V 2.214096 3.503784 79 (EG)--V 2.214096 3.503784 80 (B1U)--V 2.216309 3.499836 81 (A1U)--V 2.216689 3.500164 82 (B1G)--V 2.218172 3.505079 83 (A1G)--V 2.219731 3.516678 84 (EU)--V 2.222144 3.524410 85 (EU)--V 2.222144 3.524410 86 (EG)--V 2.280367 3.690545 87 (EG)--V 2.280367 3.690545 88 (EU)--V 2.306399 4.112624 89 (EU)--V 2.306399 4.112624 90 (B2G)--V 2.381109 3.894157 91 (A1G)--V 2.487249 4.768196 92 (B1G)--V 2.711991 4.990792 Total kinetic energy from orbitals= 7.617979249371D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/456309/Gau-15603.EIn" output file "/scratch/webmo-13362/456309/Gau-15603.EOu" message file "/scratch/webmo-13362/456309/Gau-15603.EMs" fchk file "/scratch/webmo-13362/456309/Gau-15603.EFC" mat. el file "/scratch/webmo-13362/456309/Gau-15603.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/456309/Gau-15603.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 38 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 38 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 38 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 101 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 101 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 101 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 114 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 5 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 8 to matrix element file. Write BOND TYPES from file 0 offset 0 length 8 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 5 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 5 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 20 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 5 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 5 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 5 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 5 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 5 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 5 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 5 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 15 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 15 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 4278 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 4278 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 4278 length 4278 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 4278 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 8464 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 12834 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 92 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 8464 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 4278 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 4278 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 4278 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 4278 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.7 (8-Sep-2019)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: XeF4 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Xe 1 s Cor( 1s) 2.00000 -1102.70553 2 Xe 1 s Cor( 3s) 2.00000 -105.39921 3 Xe 1 s Cor( 2s) 2.00000 -184.85047 4 Xe 1 s Cor( 4s) 2.00000 -50.60382 5 Xe 1 s Val( 5s) 1.99533 -0.85613 6 Xe 1 s Ryd( 6s) 0.00810 0.34607 7 Xe 1 px Cor( 2p) 2.00000 -167.13520 8 Xe 1 px Cor( 4p) 2.00000 -12.23366 9 Xe 1 px Cor( 3p) 1.99999 -33.86653 10 Xe 1 px Val( 5p) 0.83804 -0.39335 11 Xe 1 px Ryd( 6p) 0.00306 0.20282 12 Xe 1 py Cor( 2p) 2.00000 -167.13520 13 Xe 1 py Cor( 4p) 2.00000 -12.23366 14 Xe 1 py Cor( 3p) 1.99999 -33.86653 15 Xe 1 py Val( 5p) 0.83804 -0.39335 16 Xe 1 py Ryd( 6p) 0.00306 0.20282 17 Xe 1 pz Cor( 2p) 2.00000 -167.13009 18 Xe 1 pz Cor( 4p) 2.00000 -12.21297 19 Xe 1 pz Cor( 3p) 2.00000 -33.85011 20 Xe 1 pz Val( 5p) 1.99653 -0.48164 21 Xe 1 pz Ryd( 6p) 0.00325 0.15317 22 Xe 1 dxy Cor( 3d) 2.00000 -23.41468 23 Xe 1 dxy Cor( 4d) 1.99998 -4.27424 24 Xe 1 dxy Ryd( 5d) 0.01810 0.25898 25 Xe 1 dxz Cor( 3d) 2.00000 -23.40639 26 Xe 1 dxz Cor( 4d) 1.99999 -4.25277 27 Xe 1 dxz Ryd( 5d) 0.01067 0.22203 28 Xe 1 dyz Cor( 3d) 2.00000 -23.40639 29 Xe 1 dyz Cor( 4d) 1.99999 -4.25277 30 Xe 1 dyz Ryd( 5d) 0.01067 0.22203 31 Xe 1 dx2y2 Cor( 3d) 2.00000 -23.41471 32 Xe 1 dx2y2 Cor( 4d) 1.99989 -4.27476 33 Xe 1 dx2y2 Ryd( 5d) 0.02616 0.51112 34 Xe 1 dz2 Cor( 3d) 2.00000 -23.40361 35 Xe 1 dz2 Cor( 4d) 1.99994 -4.24553 36 Xe 1 dz2 Ryd( 5d) 0.02761 0.29640 37 F 2 s Cor( 1s) 2.00000 -24.71830 38 F 2 s Val( 2s) 1.98024 -1.16513 39 F 2 s Ryd( 3s) 0.00035 1.76375 40 F 2 px Val( 2p) 1.95987 -0.44636 41 F 2 px Ryd( 3p) 0.00019 0.75403 42 F 2 py Val( 2p) 1.61772 -0.45319 43 F 2 py Ryd( 3p) 0.00025 0.80598 44 F 2 pz Val( 2p) 1.99393 -0.44835 45 F 2 pz Ryd( 3p) 0.00010 0.73220 46 F 2 dxy Ryd( 3d) 0.00073 2.23253 47 F 2 dxz Ryd( 3d) 0.00000 2.21833 48 F 2 dyz Ryd( 3d) 0.00069 2.22574 49 F 2 dx2y2 Ryd( 3d) 0.00100 2.31676 50 F 2 dz2 Ryd( 3d) 0.00034 2.25108 51 F 3 s Cor( 1s) 2.00000 -24.71830 52 F 3 s Val( 2s) 1.98024 -1.16513 53 F 3 s Ryd( 3s) 0.00035 1.76375 54 F 3 px Val( 2p) 1.61772 -0.45319 55 F 3 px Ryd( 3p) 0.00025 0.80598 56 F 3 py Val( 2p) 1.95987 -0.44636 57 F 3 py Ryd( 3p) 0.00019 0.75403 58 F 3 pz Val( 2p) 1.99393 -0.44835 59 F 3 pz Ryd( 3p) 0.00010 0.73220 60 F 3 dxy Ryd( 3d) 0.00073 2.23253 61 F 3 dxz Ryd( 3d) 0.00069 2.22574 62 F 3 dyz Ryd( 3d) 0.00000 2.21833 63 F 3 dx2y2 Ryd( 3d) 0.00100 2.31676 64 F 3 dz2 Ryd( 3d) 0.00034 2.25108 65 F 4 s Cor( 1s) 2.00000 -24.71830 66 F 4 s Val( 2s) 1.98024 -1.16513 67 F 4 s Ryd( 3s) 0.00035 1.76375 68 F 4 px Val( 2p) 1.61772 -0.45319 69 F 4 px Ryd( 3p) 0.00025 0.80598 70 F 4 py Val( 2p) 1.95987 -0.44636 71 F 4 py Ryd( 3p) 0.00019 0.75403 72 F 4 pz Val( 2p) 1.99393 -0.44835 73 F 4 pz Ryd( 3p) 0.00010 0.73220 74 F 4 dxy Ryd( 3d) 0.00073 2.23253 75 F 4 dxz Ryd( 3d) 0.00069 2.22574 76 F 4 dyz Ryd( 3d) 0.00000 2.21833 77 F 4 dx2y2 Ryd( 3d) 0.00100 2.31676 78 F 4 dz2 Ryd( 3d) 0.00034 2.25108 79 F 5 s Cor( 1s) 2.00000 -24.71830 80 F 5 s Val( 2s) 1.98024 -1.16513 81 F 5 s Ryd( 3s) 0.00035 1.76375 82 F 5 px Val( 2p) 1.95987 -0.44636 83 F 5 px Ryd( 3p) 0.00019 0.75403 84 F 5 py Val( 2p) 1.61772 -0.45319 85 F 5 py Ryd( 3p) 0.00025 0.80598 86 F 5 pz Val( 2p) 1.99393 -0.44835 87 F 5 pz Ryd( 3p) 0.00010 0.73220 88 F 5 dxy Ryd( 3d) 0.00073 2.23253 89 F 5 dxz Ryd( 3d) 0.00000 2.21833 90 F 5 dyz Ryd( 3d) 0.00069 2.22574 91 F 5 dx2y2 Ryd( 3d) 0.00100 2.31676 92 F 5 dz2 Ryd( 3d) 0.00034 2.25108 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Xe 1 2.22164 45.99977 5.66793 0.11066 51.77836 F 2 -0.55541 2.00000 7.55177 0.00364 9.55541 F 3 -0.55541 2.00000 7.55177 0.00364 9.55541 F 4 -0.55541 2.00000 7.55177 0.00364 9.55541 F 5 -0.55541 2.00000 7.55177 0.00364 9.55541 ==================================================================== * Total * 0.00000 53.99977 35.87499 0.12524 90.00000 Natural Population --------------------------------------------------------- Core 53.99977 ( 99.9996% of 54) Valence 35.87499 ( 99.6528% of 36) Natural Minimal Basis 89.87476 ( 99.8608% of 90) Natural Rydberg Basis 0.12524 ( 0.1392% of 90) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Xe 1 [core]5s( 2.00)5p( 3.67)6s( 0.01)5d( 0.09)6p( 0.01) F 2 [core]2s( 1.98)2p( 5.57) F 3 [core]2s( 1.98)2p( 5.57) F 4 [core]2s( 1.98)2p( 5.57) F 5 [core]2s( 1.98)2p( 5.57) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 89.01644 0.98356 27 2 0 16 2 2 2 2 1.59 88.21672 1.78328 27 0 0 18 0 2 3 3 1.90 89.01644 0.98356 27 2 0 16 2 2 4 2 1.90 89.01644 0.98356 27 2 0 16 2 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 53.99977 (100.000% of 54) Valence Lewis 35.01668 ( 97.269% of 36) ================== ============================= Total Lewis 89.01644 ( 98.907% of 90) ----------------------------------------------------- Valence non-Lewis 0.84513 ( 0.939% of 90) Rydberg non-Lewis 0.13842 ( 0.154% of 90) ================== ============================= Total non-Lewis 0.98356 ( 1.093% of 90) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)Xe 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 2. (2.00000) CR ( 2)Xe 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 3. (2.00000) CR ( 3)Xe 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 4. (2.00000) CR ( 4)Xe 1 s(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 5)Xe 1 s( 0.00%)p 1.00(100.00%) 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 6. (2.00000) CR ( 6)Xe 1 s( 0.00%)p 1.00(100.00%) 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 7. (1.99999) CR ( 7)Xe 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 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 8. (2.00000) CR ( 8)Xe 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 9. (2.00000) CR ( 9)Xe 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 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 10. (1.99999) CR (10)Xe 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 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 11. (2.00000) CR (11)Xe 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 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 12. (2.00000) CR (12)Xe 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 13. (2.00000) CR (13)Xe 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 14. (2.00000) CR (14)Xe 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 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 15. (1.99998) CR (15)Xe 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 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 16. (2.00000) CR (16)Xe 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR (17)Xe 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR (18)Xe 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR (19)Xe 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR (20)Xe 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99989) CR (21)Xe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR (22)Xe 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 23. (1.99994) CR (23)Xe 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 1.0000 0.0000 24. (2.00000) CR ( 1) F 2 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 25. (2.00000) CR ( 1) F 3 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 26. (2.00000) CR ( 1) F 4 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 27. (2.00000) CR ( 1) F 5 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 28. (1.99953) LP ( 1)Xe 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 0.9993 0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99949) LP ( 2)Xe 1 s( 99.79%)p 0.00( 0.00%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0459 30. (1.99961) LP ( 1) F 2 s( 95.19%)p 0.05( 4.81%)d 0.00( 0.00%) 0.0000 0.9756 -0.0008 0.0000 0.0000 0.2193 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.0016 31. (1.99460) LP ( 2) F 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0000 0.0000 -0.0180 0.0000 0.0000 32. (1.96059) LP ( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.9998 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0000 0.0000 33. (1.99961) LP ( 1) F 3 s( 95.19%)p 0.05( 4.81%)d 0.00( 0.00%) 0.0000 0.9756 -0.0008 0.2193 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 -0.0016 34. (1.99460) LP ( 2) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0000 -0.0180 0.0000 0.0000 0.0000 35. (1.96059) LP ( 3) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0022 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0000 0.0000 36. (1.59968) LP ( 4) F 3 s( 4.81%)p19.79( 95.12%)d 0.02( 0.08%) 0.0000 0.2192 0.0045 -0.9753 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0237 -0.0139 37. (1.99961) LP ( 1) F 4 s( 95.19%)p 0.05( 4.81%)d 0.00( 0.00%) 0.0000 0.9756 -0.0008 -0.2193 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 -0.0016 38. (1.99460) LP ( 2) F 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0000 0.0180 0.0000 0.0000 0.0000 39. (1.96059) LP ( 3) F 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0022 0.0000 0.0000 0.0191 0.0000 0.0000 0.0000 0.0000 40. (1.99961) LP ( 1) F 5 s( 95.19%)p 0.05( 4.81%)d 0.00( 0.00%) 0.0000 0.9756 -0.0008 0.0000 0.0000 -0.2193 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.0016 41. (1.99460) LP ( 2) F 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0000 0.0000 0.0180 0.0000 0.0000 42. (1.96059) LP ( 3) F 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.9998 0.0022 0.0000 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 0.0000 0.0000 43. (1.59968) LP ( 4) F 5 s( 4.81%)p19.79( 95.12%)d 0.02( 0.08%) 0.0000 0.2192 0.0045 0.0000 0.0000 0.9753 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0237 -0.0139 44. (1.99954) BD ( 1)Xe 1- F 2 ( 25.36%) 0.5036*Xe 1 s( 0.29%)p99.99( 97.86%)d 6.41( 1.85%) 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.0535 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.9879 -0.0524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0988 0.0000 0.0000 -0.0934 ( 74.64%) 0.8640* F 2 s( 4.80%)p19.80( 95.11%)d 0.02( 0.08%) 0.0000 0.2192 0.0015 0.0000 0.0000 -0.9752 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0248 -0.0146 45. (1.99954) BD ( 1)Xe 1- F 4 ( 25.36%) 0.5036*Xe 1 s( 0.29%)p99.99( 97.86%)d 6.41( 1.85%) 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.0535 0.0000 0.0000 0.0000 -0.9879 0.0524 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0988 0.0000 0.0000 -0.0934 ( 74.64%) 0.8640* F 4 s( 4.80%)p19.80( 95.11%)d 0.02( 0.08%) 0.0000 0.2192 0.0015 0.9752 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0248 -0.0146 ---------------- non-Lewis ---------------------------------------------------- 46. (0.42257) BD*( 1)Xe 1- F 2 ( 74.64%) 0.8640*Xe 1 s( 0.29%)p99.99( 97.86%)d 6.41( 1.85%) 0.0000 0.0000 0.0000 0.0000 0.0043 0.0535 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.9879 0.0524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0988 0.0000 0.0000 0.0934 ( 25.36%) -0.5036* F 2 s( 4.80%)p19.80( 95.11%)d 0.02( 0.08%) 0.0000 -0.2192 -0.0015 0.0000 0.0000 0.9752 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0248 0.0146 47. (0.42257) BD*( 1)Xe 1- F 4 ( 74.64%) 0.8640*Xe 1 s( 0.29%)p99.99( 97.86%)d 6.41( 1.85%) 0.0000 0.0000 0.0000 0.0000 0.0043 0.0535 0.0000 0.0000 0.0000 0.9879 -0.0524 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0988 0.0000 0.0000 0.0934 ( 25.36%) -0.5036* F 4 s( 4.80%)p19.80( 95.11%)d 0.02( 0.08%) 0.0000 -0.2192 -0.0015 -0.9752 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0248 0.0146 48. (0.05004) RY ( 1)Xe 1 s( 24.58%)p 0.10( 2.35%)d 2.97( 73.07%) 0.0000 0.0000 0.0000 0.0000 0.0395 0.4942 0.0000 0.0000 0.0000 -0.1083 -0.0070 0.0000 0.0000 0.0000 0.1083 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8548 49. (0.04206) RY ( 2)Xe 1 s( 0.00%)p 1.00( 1.99%)d49.24( 98.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0994 0.0086 0.0000 0.0000 0.0000 0.0994 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9900 0.0000 0.0000 0.0000 50. (0.01810) RY ( 3)Xe 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 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 51. (0.01067) RY ( 4)Xe 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (0.01067) RY ( 5)Xe 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (0.00130) RY ( 6)Xe 1 s( 0.01%)p99.99( 99.97%)d 1.35( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0117 0.0000 0.0000 0.0000 0.0355 0.7061 0.0000 0.0000 0.0000 -0.0355 -0.7061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 54. (0.00130) RY ( 7)Xe 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 0.7061 0.0000 0.0000 0.0000 0.0355 0.7061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 55. (0.00029) RY ( 8)Xe 1 s( 75.04%)p 0.00( 0.00%)d 0.33( 24.96%) 0.0000 0.0000 0.0000 0.0000 -0.0227 0.8660 0.0000 0.0000 0.0000 0.0003 -0.0024 0.0000 0.0000 0.0000 -0.0003 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4996 56. (0.00025) RY ( 9)Xe 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 -0.0387 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.00053) RY ( 1) F 2 s( 60.70%)p 0.49( 29.76%)d 0.16( 9.54%) 0.0000 0.0030 0.7791 0.0000 0.0000 -0.0118 -0.5454 0.0000 0.0000 0.0000 0.0000 0.0000 0.2686 0.1524 58. (0.00019) RY ( 2) F 2 s( 0.00%)p 1.00( 98.28%)d 0.02( 1.72%) 0.0000 0.0000 0.0000 0.0003 0.9913 0.0000 0.0000 0.0000 0.0000 0.1313 0.0000 0.0000 0.0000 0.0000 59. (0.00012) RY ( 3) F 2 s( 0.00%)p 1.00( 64.98%)d 0.54( 35.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.8061 0.0000 0.0000 0.5918 0.0000 0.0000 60. (0.00008) RY ( 4) F 2 s( 0.60%)p54.21( 32.54%)d99.99( 66.86%) 61. (0.00001) RY ( 5) F 2 s( 0.00%)p 1.00( 1.76%)d55.81( 98.24%) 62. (0.00001) RY ( 6) F 2 s( 37.26%)p 0.94( 34.99%)d 0.74( 27.75%) 63. (0.00001) RY ( 7) F 2 s( 0.00%)p 1.00( 35.05%)d 1.85( 64.95%) 64. (0.00000) RY ( 8) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 65. (0.00000) RY ( 9) F 2 s( 1.45%)p 1.91( 2.78%)d65.82( 95.77%) 66. (0.00051) RY ( 1) F 3 s( 60.81%)p 0.49( 29.71%)d 0.16( 9.48%) 0.0000 0.0022 0.7798 -0.0080 -0.5450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2682 0.1511 67. (0.00019) RY ( 2) F 3 s( 0.00%)p 1.00( 98.28%)d 0.02( 1.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9913 0.0000 0.0000 0.1313 0.0000 0.0000 0.0000 0.0000 68. (0.00012) RY ( 3) F 3 s( 0.00%)p 1.00( 64.98%)d 0.54( 35.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.8061 0.0000 0.5918 0.0000 0.0000 0.0000 69. (0.00008) RY ( 4) F 3 s( 0.61%)p53.55( 32.51%)d99.99( 66.88%) 70. (0.00001) RY ( 5) F 3 s( 0.00%)p 1.00( 1.76%)d55.81( 98.24%) 71. (0.00001) RY ( 6) F 3 s( 37.14%)p 0.95( 35.11%)d 0.75( 27.75%) 72. (0.00001) RY ( 7) F 3 s( 0.00%)p 1.00( 35.05%)d 1.85( 64.95%) 73. (0.00000) RY ( 8) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 74. (0.00000) RY ( 9) F 3 s( 1.45%)p 1.89( 2.74%)d66.19( 95.81%) 75. (0.00053) RY ( 1) F 4 s( 60.70%)p 0.49( 29.76%)d 0.16( 9.54%) 0.0000 0.0030 0.7791 0.0118 0.5454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2686 0.1524 76. (0.00019) RY ( 2) F 4 s( 0.00%)p 1.00( 98.28%)d 0.02( 1.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9913 0.0000 0.0000 -0.1313 0.0000 0.0000 0.0000 0.0000 77. (0.00012) RY ( 3) F 4 s( 0.00%)p 1.00( 64.98%)d 0.54( 35.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.8061 0.0000 -0.5918 0.0000 0.0000 0.0000 78. (0.00008) RY ( 4) F 4 s( 0.60%)p54.21( 32.54%)d99.99( 66.86%) 79. (0.00001) RY ( 5) F 4 s( 0.00%)p 1.00( 1.76%)d55.81( 98.24%) 80. (0.00001) RY ( 6) F 4 s( 37.26%)p 0.94( 34.99%)d 0.74( 27.75%) 81. (0.00001) RY ( 7) F 4 s( 0.00%)p 1.00( 35.05%)d 1.85( 64.95%) 82. (0.00000) RY ( 8) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00000) RY ( 9) F 4 s( 1.45%)p 1.91( 2.78%)d65.82( 95.77%) 84. (0.00051) RY ( 1) F 5 s( 60.81%)p 0.49( 29.71%)d 0.16( 9.48%) 0.0000 0.0022 0.7798 0.0000 0.0000 0.0080 0.5450 0.0000 0.0000 0.0000 0.0000 0.0000 0.2682 0.1511 85. (0.00019) RY ( 2) F 5 s( 0.00%)p 1.00( 98.28%)d 0.02( 1.72%) 0.0000 0.0000 0.0000 0.0003 0.9913 0.0000 0.0000 0.0000 0.0000 -0.1313 0.0000 0.0000 0.0000 0.0000 86. (0.00012) RY ( 3) F 5 s( 0.00%)p 1.00( 64.98%)d 0.54( 35.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.8061 0.0000 0.0000 -0.5918 0.0000 0.0000 87. (0.00008) RY ( 4) F 5 s( 0.61%)p53.55( 32.51%)d99.99( 66.88%) 88. (0.00001) RY ( 5) F 5 s( 0.00%)p 1.00( 1.76%)d55.81( 98.24%) 89. (0.00001) RY ( 6) F 5 s( 37.14%)p 0.95( 35.11%)d 0.75( 27.75%) 90. (0.00001) RY ( 7) F 5 s( 0.00%)p 1.00( 35.05%)d 1.85( 64.95%) 91. (0.00000) RY ( 8) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 92. (0.00000) RY ( 9) F 5 s( 1.45%)p 1.89( 2.74%)d66.19( 95.81%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 28. LP ( 1)Xe 1 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 2) F 2 -- -- 0.2 270.0 -- -- -- -- 32. LP ( 3) F 2 -- -- 90.0 359.7 -- -- -- -- 34. LP ( 2) F 3 -- -- 0.2 180.0 -- -- -- -- 35. LP ( 3) F 3 -- -- 90.0 269.7 -- -- -- -- 38. LP ( 2) F 4 -- -- 0.2 0.0 -- -- -- -- 39. LP ( 3) F 4 -- -- 90.0 270.3 -- -- -- -- 41. LP ( 2) F 5 -- -- 0.2 90.0 -- -- -- -- 42. LP ( 3) F 5 -- -- 90.0 179.7 -- -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. F 2:-Xe 1-: F 5 52.4/47.6 4.0218 44 43 44 45 43 2. F 4:-Xe 1-: F 3 52.4/47.6 4.0218 45 36 46 47 36 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 29. LP ( 2)Xe 1 46. BD*( 1)Xe 1- F 2 5.31 0.61 0.051 29. LP ( 2)Xe 1 47. BD*( 1)Xe 1- F 4 5.31 0.61 0.051 29. LP ( 2)Xe 1 48. RY ( 1)Xe 1 0.80 1.04 0.026 31. LP ( 2) F 2 52. RY ( 5)Xe 1 2.28 0.67 0.035 32. LP ( 3) F 2 47. BD*( 1)Xe 1- F 4 8.67 0.20 0.037 32. LP ( 3) F 2 50. RY ( 3)Xe 1 2.13 0.71 0.035 38. LP ( 2) F 4 51. RY ( 4)Xe 1 2.28 0.67 0.035 39. LP ( 3) F 4 46. BD*( 1)Xe 1- F 2 8.67 0.20 0.037 39. LP ( 3) F 4 50. RY ( 3)Xe 1 2.13 0.71 0.035 44. BD ( 1)Xe 1- F 2 46. BD*( 1)Xe 1- F 2 4.07 0.39 0.035 45. BD ( 1)Xe 1- F 4 47. BD*( 1)Xe 1- F 4 4.07 0.39 0.035 from unit 1 to unit 2 7. CR ( 7)Xe 1 69. RY ( 4) F 3 0.07 35.81 0.046 21. CR (21)Xe 1 69. RY ( 4) F 3 0.05 6.22 0.016 28. LP ( 1)Xe 1 68. RY ( 3) F 3 0.13 1.70 0.013 29. LP ( 2)Xe 1 66. RY ( 1) F 3 0.17 2.45 0.018 44. BD ( 1)Xe 1- F 2 67. RY ( 2) F 3 0.08 1.40 0.010 45. BD ( 1)Xe 1- F 4 66. RY ( 1) F 3 0.35 2.22 0.025 from unit 1 to unit 3 10. CR (10)Xe 1 87. RY ( 4) F 5 0.07 35.81 0.046 21. CR (21)Xe 1 87. RY ( 4) F 5 0.05 6.22 0.016 28. LP ( 1)Xe 1 86. RY ( 3) F 5 0.13 1.70 0.013 29. LP ( 2)Xe 1 84. RY ( 1) F 5 0.17 2.45 0.018 44. BD ( 1)Xe 1- F 2 84. RY ( 1) F 5 0.35 2.22 0.025 45. BD ( 1)Xe 1- F 4 85. RY ( 2) F 5 0.08 1.40 0.010 from unit 2 to unit 1 33. LP ( 1) F 3 47. BD*( 1)Xe 1- F 4 11.53 0.87 0.089 33. LP ( 1) F 3 48. RY ( 1)Xe 1 0.31 1.30 0.018 33. LP ( 1) F 3 49. RY ( 2)Xe 1 0.43 1.61 0.024 33. LP ( 1) F 3 53. RY ( 6)Xe 1 0.10 1.32 0.010 33. LP ( 1) F 3 54. RY ( 7)Xe 1 0.10 1.32 0.010 33. LP ( 1) F 3 55. RY ( 8)Xe 1 0.06 1.56 0.009 34. LP ( 2) F 3 51. RY ( 4)Xe 1 2.28 0.67 0.035 35. LP ( 3) F 3 46. BD*( 1)Xe 1- F 2 8.67 0.20 0.037 35. LP ( 3) F 3 50. RY ( 3)Xe 1 2.13 0.71 0.035 36. LP ( 4) F 3 47. BD*( 1)Xe 1- F 4 112.45 0.26 0.152 36. LP ( 4) F 3 48. RY ( 1)Xe 1 7.29 0.68 0.063 36. LP ( 4) F 3 49. RY ( 2)Xe 1 7.52 1.00 0.077 36. LP ( 4) F 3 53. RY ( 6)Xe 1 0.31 0.70 0.013 36. LP ( 4) F 3 54. RY ( 7)Xe 1 0.32 0.70 0.013 36. LP ( 4) F 3 75. RY ( 1) F 4 0.07 2.09 0.011 within unit 2 None above threshold from unit 2 to unit 3 None above threshold from unit 3 to unit 1 40. LP ( 1) F 5 46. BD*( 1)Xe 1- F 2 11.53 0.87 0.089 40. LP ( 1) F 5 48. RY ( 1)Xe 1 0.31 1.30 0.018 40. LP ( 1) F 5 49. RY ( 2)Xe 1 0.43 1.61 0.024 40. LP ( 1) F 5 53. RY ( 6)Xe 1 0.10 1.32 0.010 40. LP ( 1) F 5 54. RY ( 7)Xe 1 0.10 1.32 0.010 40. LP ( 1) F 5 55. RY ( 8)Xe 1 0.06 1.56 0.009 41. LP ( 2) F 5 52. RY ( 5)Xe 1 2.28 0.67 0.035 42. LP ( 3) F 5 47. BD*( 1)Xe 1- F 4 8.67 0.20 0.037 42. LP ( 3) F 5 50. RY ( 3)Xe 1 2.13 0.71 0.035 43. LP ( 4) F 5 46. BD*( 1)Xe 1- F 2 112.45 0.26 0.152 43. LP ( 4) F 5 48. RY ( 1)Xe 1 7.29 0.68 0.063 43. LP ( 4) F 5 49. RY ( 2)Xe 1 7.52 1.00 0.077 43. LP ( 4) F 5 53. RY ( 6)Xe 1 0.31 0.70 0.013 43. LP ( 4) F 5 54. RY ( 7)Xe 1 0.32 0.70 0.013 43. LP ( 4) F 5 57. RY ( 1) F 2 0.07 2.09 0.011 from unit 3 to unit 2 None above threshold within unit 3 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F2Xe) ------ Lewis -------------------------------------- 1. CR ( 1)Xe 1 2.00000 -1102.70553 2. CR ( 2)Xe 1 2.00000 -105.39921 3. CR ( 3)Xe 1 2.00000 -184.85047 4. CR ( 4)Xe 1 2.00000 -50.60382 5. CR ( 5)Xe 1 2.00000 -167.13520 6. CR ( 6)Xe 1 2.00000 -12.23366 7. CR ( 7)Xe 1 1.99999 -33.86653 69(r) 8. CR ( 8)Xe 1 2.00000 -167.13520 9. CR ( 9)Xe 1 2.00000 -12.23366 10. CR (10)Xe 1 1.99999 -33.86653 87(r) 11. CR (11)Xe 1 2.00000 -167.13009 12. CR (12)Xe 1 2.00000 -12.21297 13. CR (13)Xe 1 2.00000 -33.85011 14. CR (14)Xe 1 2.00000 -23.41468 15. CR (15)Xe 1 1.99998 -4.27424 16. CR (16)Xe 1 2.00000 -23.40639 17. CR (17)Xe 1 1.99999 -4.25277 18. CR (18)Xe 1 2.00000 -23.40639 19. CR (19)Xe 1 1.99999 -4.25277 20. CR (20)Xe 1 2.00000 -23.41471 21. CR (21)Xe 1 1.99989 -4.27476 69(r),87(r) 22. CR (22)Xe 1 2.00000 -23.40361 23. CR (23)Xe 1 1.99994 -4.24553 24. CR ( 1) F 2 2.00000 -24.71830 26. CR ( 1) F 4 2.00000 -24.71830 28. LP ( 1)Xe 1 1.99953 -0.48259 68(r),86(r) 29. LP ( 2)Xe 1 1.99949 -0.85634 46(g),47(g),48(g),66(r) 84(r) 30. LP ( 1) F 2 1.99961 -1.11571 31. LP ( 2) F 2 1.99460 -0.44909 52(v) 32. LP ( 3) F 2 1.96059 -0.44711 47(v),50(v) 37. LP ( 1) F 4 1.99961 -1.11571 38. LP ( 2) F 4 1.99460 -0.44909 51(v) 39. LP ( 3) F 4 1.96059 -0.44711 46(v),50(v) 44. BD ( 1)Xe 1- F 2 1.99954 -0.63227 46(g),84(r),67(r) 45. BD ( 1)Xe 1- F 4 1.99954 -0.63227 47(g),66(r),85(r) ------ non-Lewis ---------------------------------- 46. BD*( 1)Xe 1- F 2 0.42257 -0.24699 47. BD*( 1)Xe 1- F 4 0.42257 -0.24699 48. RY ( 1)Xe 1 0.05004 0.18091 49. RY ( 2)Xe 1 0.04206 0.49319 50. RY ( 3)Xe 1 0.01810 0.25898 51. RY ( 4)Xe 1 0.01067 0.22203 52. RY ( 5)Xe 1 0.01067 0.22203 53. RY ( 6)Xe 1 0.00130 0.20073 54. RY ( 7)Xe 1 0.00130 0.20085 55. RY ( 8)Xe 1 0.00029 0.44796 56. RY ( 9)Xe 1 0.00025 0.15412 57. RY ( 1) F 2 0.00053 1.58853 58. RY ( 2) F 2 0.00019 0.76687 59. RY ( 3) F 2 0.00012 1.21422 60. RY ( 4) F 2 0.00008 1.94311 61. RY ( 5) F 2 0.00001 2.22043 62. RY ( 6) F 2 0.00001 1.44075 63. RY ( 7) F 2 0.00001 1.74445 64. RY ( 8) F 2 0.00000 2.21833 65. RY ( 9) F 2 0.00000 2.16638 75. RY ( 1) F 4 0.00053 1.58853 76. RY ( 2) F 4 0.00019 0.76687 77. RY ( 3) F 4 0.00012 1.21422 78. RY ( 4) F 4 0.00008 1.94311 79. RY ( 5) F 4 0.00001 2.22043 80. RY ( 6) F 4 0.00001 1.44075 81. RY ( 7) F 4 0.00001 1.74445 82. RY ( 8) F 4 0.00000 2.21833 83. RY ( 9) F 4 0.00000 2.16638 ------------------------------- Total Lewis 69.90748 ( 98.6152%) Valence non-Lewis 0.84513 ( 1.1922%) Rydberg non-Lewis 0.13657 ( 0.1927%) ------------------------------- Total unit 1 70.88918 (100.0000%) Charge unit 1 1.11082 Molecular unit 2 (F) ------ Lewis -------------------------------------- 25. CR ( 1) F 3 2.00000 -24.71830 33. LP ( 1) F 3 1.99961 -1.11571 47(r),49(r),48(r),53(r) 54(r),55(r) 34. LP ( 2) F 3 1.99460 -0.44909 51(r) 35. LP ( 3) F 3 1.96059 -0.44711 46(r),50(r) 36. LP ( 4) F 3 1.59968 -0.50405 47(r),49(r),48(r),54(r) 53(r),75(r) ------ non-Lewis ---------------------------------- 66. RY ( 1) F 3 0.00051 1.58928 67. RY ( 2) F 3 0.00019 0.76687 68. RY ( 3) F 3 0.00012 1.21422 69. RY ( 4) F 3 0.00008 1.94321 70. RY ( 5) F 3 0.00001 2.22043 71. RY ( 6) F 3 0.00001 1.43947 72. RY ( 7) F 3 0.00001 1.74445 73. RY ( 8) F 3 0.00000 2.21833 74. RY ( 9) F 3 0.00000 2.16705 ------------------------------- Total Lewis 9.55448 ( 99.9903%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00093 ( 0.0097%) ------------------------------- Total unit 2 9.55541 (100.0000%) Charge unit 2 -0.55541 Molecular unit 3 (F) ------ Lewis -------------------------------------- 27. CR ( 1) F 5 2.00000 -24.71830 40. LP ( 1) F 5 1.99961 -1.11571 46(r),49(r),48(r),53(r) 54(r),55(r) 41. LP ( 2) F 5 1.99460 -0.44909 52(r) 42. LP ( 3) F 5 1.96059 -0.44711 47(r),50(r) 43. LP ( 4) F 5 1.59968 -0.50405 46(r),49(r),48(r),54(r) 53(r),57(r) ------ non-Lewis ---------------------------------- 84. RY ( 1) F 5 0.00051 1.58928 85. RY ( 2) F 5 0.00019 0.76687 86. RY ( 3) F 5 0.00012 1.21422 87. RY ( 4) F 5 0.00008 1.94321 88. RY ( 5) F 5 0.00001 2.22043 89. RY ( 6) F 5 0.00001 1.43947 90. RY ( 7) F 5 0.00001 1.74445 91. RY ( 8) F 5 0.00000 2.21833 92. RY ( 9) F 5 0.00000 2.16705 ------------------------------- Total Lewis 9.55448 ( 99.9903%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00093 ( 0.0097%) ------------------------------- Total unit 3 9.55541 (100.0000%) Charge unit 3 -0.55541 $CHOOSE LONE 1 2 2 3 3 4 4 3 5 4 END BOND S 1 2 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 D4h symmetry, 16 symmetry operator(s), 8 unique atom permutation(s) 4 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 3 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.07629665 4 4 0 6 0 0.500 0.500 2 4/12 0.07629665 1 14 0 0 0 0.000 0.000 QPNRT(4/12): D(0)=0.10344898; D(w)=0.07629665; dbmax=0.000; dbrms=0.000 Timing(sec): search=0.16; Gram matrix=0.01; minimize=0.00; other=0.11 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. Xe 2 1 0 1 0 2. F 1 3 0 0 0 3. F 0 0 4 0 0 4. F 1 0 0 3 0 5. F 0 0 0 0 4 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 25.00 2 25.00 (Xe 1- F 2), Xe 1- F 3, (Xe 1- F 4), Xe 1- F 5, F 2, ( F 3), F 4, ( F 5) 3 25.00 Xe 1- F 3, (Xe 1- F 4), ( F 3), F 4 4 25.00 (Xe 1- F 2), Xe 1- F 5, F 2, ( F 5) others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. Xe t 2.0000 0.5000 0.5000 0.5000 0.5000 c --- 0.2536 0.2536 0.2536 0.2536 i --- 0.2464 0.2464 0.2464 0.2464 2. F t 0.5000 3.5000 0.0000 0.0000 0.0000 c 0.2536 --- 0.0000 0.0000 0.0000 i 0.2464 --- 0.0000 0.0000 0.0000 3. F t 0.5000 0.0000 3.5000 0.0000 0.0000 c 0.2536 0.0000 --- 0.0000 0.0000 i 0.2464 0.0000 --- 0.0000 0.0000 4. F t 0.5000 0.0000 0.0000 3.5000 0.0000 c 0.2536 0.0000 0.0000 --- 0.0000 i 0.2464 0.0000 0.0000 --- 0.0000 5. F t 0.5000 0.0000 0.0000 0.0000 3.5000 c 0.2536 0.0000 0.0000 0.0000 --- i 0.2464 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. Xe 2.0000 1.0143 0.9857 8.0000 2. F 0.5000 0.2536 0.2464 8.0000 3. F 0.5000 0.2536 0.2464 8.0000 4. F 0.5000 0.2536 0.2464 8.0000 5. F 0.5000 0.2536 0.2464 8.0000 $NRTSTR STR ! Wgt=25.00%; rhoNL=0.98356; D(0)=0.10345 LONE 1 2 2 3 3 4 4 3 5 4 END BOND S 1 2 S 1 4 END END STR ! Wgt=25.00%; rhoNL=0.98356; D(0)=0.10345 LONE 1 2 2 4 3 3 4 4 5 3 END BOND S 1 3 S 1 5 END END STR ! Wgt=25.00%; rhoNL=0.98356; D(0)=0.10345 LONE 1 2 2 3 3 3 4 4 5 4 END BOND S 1 2 S 1 3 END END STR ! Wgt=25.00%; rhoNL=0.98356; D(0)=0.10345 LONE 1 2 2 4 3 4 4 3 5 3 END BOND S 1 4 S 1 5 END END $END NBO analysis completed in 0.60 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 51202351 words (390.64 MB) Maximum scratch memory used by G16NBO was 21505 words (0.16 MB) Opening RunExU unformatted file "/scratch/webmo-13362/456309/Gau-15603.EUF" Read unf file /scratch/webmo-13362/456309/Gau-15603.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title XeF4 NAtoms= 5 NBasis= 92 NBsUse= 92 ICharg= 0 Multip= 1 NE= 90 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 2048 NRI=1 N= 5 Recovered energy= -7633.17863549 dipole= 0.000000000000 -0.000000000000 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\DGDZVP\F4Xe1\ZDANOVSKAIA\13-Feb-2020\0\ \#N B3LYP/DGDZVP SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\XeF 4\\0,1\Xe\F,1,2.03\F,1,2.03,2,90.\F,1,2.03,2,90.,3,180.,0\F,1,2.03,3,9 0.,2,180.,0\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-7633.1786355\RMS D=2.857e-09\Dipole=0.,0.,0.\Quadrupole=-2.7221066,5.4442133,-2.7221066 ,0.,0.,0.\PG=D04H [O(Xe1),2C2'(F1.F1)]\\@ The archive entry for this job was punched. Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 16.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 08:44:04 2020.