Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33563/Gau-893158.inp" -scrdir="/scratch/webmo-1704971/33563/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 893159. 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; ------------ Kr (singlet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Kr Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Kr Framework group OH[O(Kr)] 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 36 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 0.4562000000D+06 0.8111040778D-03 0.6846000000D+05 0.6255231448D-02 0.1565000000D+05 0.3202216099D-01 0.4500000000D+04 0.1254606307D+00 0.1497000000D+04 0.3866619439D+00 0.5505000000D+03 0.5518827746D+00 S 3 1.00 0.000000000000 0.5505000000D+03 0.1771092618D+00 0.2182000000D+03 0.6224774055D+00 0.9297000000D+02 0.2527889464D+00 S 1 1.00 0.000000000000 0.3459000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1512000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.5346000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2273000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4841000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1849000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4000000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.3074000000D+04 0.2199806345D-01 0.7257000000D+03 0.1810205221D+00 0.2315000000D+03 0.8622324869D+00 P 3 1.00 0.000000000000 0.8645000000D+02 0.3415522837D+00 0.3555000000D+02 0.5025533602D+00 0.1514000000D+02 0.2645317687D+00 P 3 1.00 0.000000000000 0.1514000000D+02 0.7166983223D-01 0.8031000000D+01 0.3970790705D+00 0.3799000000D+01 0.5876186245D+00 P 1 1.00 0.000000000000 0.1849000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8676000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3329000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1199000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1225000000D+03 0.2337697345D-01 0.3537000000D+02 0.1460998341D+00 0.1239000000D+02 0.4222995204D+00 0.4496000000D+01 0.5945193249D+00 D 1 1.00 0.000000000000 0.1546000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7900000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1975000000D+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 18 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= 9.42D-03 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= 4.00D-02 ExpMax= 4.56D+05 ExpMxC= 1.57D+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: 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) The electronic state of the initial guess is 1-A1G. Keep R1 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(RB3LYP) = -2753.75145577 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: 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) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -512.74647 -67.12936 -60.70459 -60.70459 -60.70459 Alpha occ. eigenvalues -- -9.64995 -7.35264 -7.35264 -7.35264 -3.22568 Alpha occ. eigenvalues -- -3.22568 -3.22568 -3.22568 -3.22568 -0.89178 Alpha occ. eigenvalues -- -0.38523 -0.38523 -0.38523 Alpha virt. eigenvalues -- 0.01071 0.05618 0.05618 0.05618 0.25808 Alpha virt. eigenvalues -- 0.25808 0.25808 0.25808 0.25808 0.42418 Alpha virt. eigenvalues -- 0.42418 0.42418 0.69452 1.44238 1.44238 Alpha virt. eigenvalues -- 1.44238 1.44238 1.44238 1.99621 1.99621 Alpha virt. eigenvalues -- 1.99621 5.42865 5.42865 5.42865 5.42865 Alpha virt. eigenvalues -- 5.42865 8.11638 8.11638 8.11638 8.57170 Alpha virt. eigenvalues -- 60.10103 297.44945 297.44945 297.449451084.92611 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -512.74647 -67.12936 -60.70459 -60.70459 -60.70459 1 1 Kr 1S 0.39931 -0.13258 0.00000 0.00000 0.00000 2 2S 0.66340 -0.37775 0.00000 0.00000 0.00000 3 3S 0.01259 0.55184 0.00000 0.00000 0.00000 4 4S -0.00377 0.56031 0.00000 0.00000 0.00000 5 5S 0.00182 0.06647 0.00000 0.00000 0.00000 6 6S -0.00085 -0.01021 0.00000 0.00000 0.00000 7 7S 0.00028 0.00258 0.00000 0.00000 0.00000 8 8S -0.00015 -0.00132 0.00000 0.00000 0.00000 9 9S 0.00003 0.00027 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 0.00000 -0.00027 11 9PY 0.00000 0.00000 0.00000 -0.00027 0.00000 12 9PZ 0.00000 0.00000 -0.00027 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.13202 14 10PY 0.00000 0.00000 0.00000 0.13202 0.00000 15 10PZ 0.00000 0.00000 0.13202 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.92080 17 11PY 0.00000 0.00000 0.00000 0.92080 0.00000 18 11PZ 0.00000 0.00000 0.92080 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.02974 20 12PY 0.00000 0.00000 0.00000 0.02974 0.00000 21 12PZ 0.00000 0.00000 0.02974 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 -0.01101 23 13PY 0.00000 0.00000 0.00000 -0.01101 0.00000 24 13PZ 0.00000 0.00000 -0.01101 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00574 26 14PY 0.00000 0.00000 0.00000 0.00574 0.00000 27 14PZ 0.00000 0.00000 0.00574 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 -0.00228 29 15PY 0.00000 0.00000 0.00000 -0.00228 0.00000 30 15PZ 0.00000 0.00000 -0.00228 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00090 32 16PY 0.00000 0.00000 0.00000 0.00090 0.00000 33 16PZ 0.00000 0.00000 0.00090 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 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (T2G)--O Eigenvalues -- -9.64995 -7.35264 -7.35264 -7.35264 -3.22568 1 1 Kr 1S 0.05346 0.00000 0.00000 0.00000 0.00000 2 2S 0.16657 0.00000 0.00000 0.00000 0.00000 3 3S -0.36154 0.00000 0.00000 0.00000 0.00000 4 4S -0.52474 0.00000 0.00000 0.00000 0.00000 5 5S 0.51658 0.00000 0.00000 0.00000 0.00000 6 6S 0.76233 0.00000 0.00000 0.00000 0.00000 7 7S 0.05608 0.00000 0.00000 0.00000 0.00000 8 8S -0.01850 0.00000 0.00000 0.00000 0.00000 9 9S 0.00344 0.00000 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 -0.00066 0.00000 0.00000 11 9PY 0.00000 -0.00066 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 -0.00066 0.00000 13 10PX 0.00000 0.00000 -0.05544 0.00000 0.00000 14 10PY 0.00000 -0.05544 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 -0.05544 0.00000 16 11PX 0.00000 0.00000 -0.42579 0.00000 0.00000 17 11PY 0.00000 -0.42579 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 -0.42579 0.00000 19 12PX 0.00000 0.00000 0.87245 0.00000 0.00000 20 12PY 0.00000 0.87245 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.87245 0.00000 22 13PX 0.00000 0.00000 0.24591 0.00000 0.00000 23 13PY 0.00000 0.24591 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.24591 0.00000 25 14PX 0.00000 0.00000 0.04528 0.00000 0.00000 26 14PY 0.00000 0.04528 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.04528 0.00000 28 15PX 0.00000 0.00000 -0.00483 0.00000 0.00000 29 15PY 0.00000 -0.00483 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 -0.00483 0.00000 31 16PX 0.00000 0.00000 0.00218 0.00000 0.00000 32 16PY 0.00000 0.00218 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00218 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 0.84025 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 0.26693 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 0.01909 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 0.00859 11 12 13 14 15 (T2G)--O (T2G)--O (EG)--O (EG)--O (A1G)--O Eigenvalues -- -3.22568 -3.22568 -3.22568 -3.22568 -0.89178 1 1 Kr 1S 0.00000 0.00000 -0.00000 -0.00000 -0.01810 2 2S 0.00000 0.00000 -0.00000 -0.00000 -0.05706 3 3S 0.00000 0.00000 0.00000 0.00000 0.13040 4 4S 0.00000 0.00000 -0.00000 0.00000 0.21110 5 5S 0.00000 0.00000 0.00000 0.00000 -0.27663 6 6S 0.00000 0.00000 -0.00000 -0.00000 -0.55525 7 7S 0.00000 0.00000 0.00000 0.00000 0.75016 8 8S 0.00000 0.00000 -0.00000 -0.00000 0.48783 9 9S 0.00000 0.00000 0.00000 0.00000 0.01015 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.83943 0.03708 0.00000 35 17D+1 0.00000 0.84025 0.00000 0.00000 0.00000 36 17D-1 0.84025 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 -0.03708 0.83943 -0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.26667 0.01178 -0.00000 40 18D+1 0.00000 0.26693 0.00000 0.00000 0.00000 41 18D-1 0.26693 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 -0.01178 0.26667 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.01907 0.00084 0.00000 45 19D+1 0.00000 0.01909 0.00000 0.00000 0.00000 46 19D-1 0.01909 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 -0.00084 0.01907 -0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00858 0.00038 -0.00000 50 20D+1 0.00000 0.00859 0.00000 0.00000 0.00000 51 20D-1 0.00859 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 -0.00038 0.00858 -0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T1U)--O (T1U)--O (T1U)--O (A1G)--V (T1U)--V Eigenvalues -- -0.38523 -0.38523 -0.38523 0.01071 0.05618 1 1 Kr 1S 0.00000 0.00000 0.00000 0.00503 0.00000 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33 16PZ 0.48617 34 17D 0 1.62485 35 17D+1 1.62485 36 17D-1 1.62485 37 17D+2 1.62485 38 17D-2 1.62485 39 18D 0 0.35734 40 18D+1 0.35734 41 18D-1 0.35734 42 18D+2 0.35734 43 18D-2 0.35734 44 19D 0 0.01618 45 19D+1 0.01618 46 19D-1 0.01618 47 19D+2 0.01618 48 19D-2 0.01618 49 20D 0 0.00163 50 20D+1 0.00163 51 20D-1 0.00163 52 20D+2 0.00163 53 20D-2 0.00163 Condensed to atoms (all electrons): 1 1 Kr 36.000000 Mulliken charges: 1 1 Kr -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Kr -0.000000 Electronic spatial extent (au): = 39.6328 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7692 YY= -17.7692 ZZ= -17.7692 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= -19.0497 YYYY= -19.0497 ZZZZ= -19.0497 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -6.3499 XXZZ= -6.3499 YYZZ= -6.3499 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-6.580635772489D+03 KE= 2.750731752506D+03 Symmetry AG KE= 1.674014294794D+03 Symmetry B1G KE= 4.759195357665D+01 Symmetry B2G KE= 4.759195357665D+01 Symmetry B3G KE= 4.759195357665D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.113138656609D+02 Symmetry B2U KE= 3.113138656609D+02 Symmetry B3U KE= 3.113138656609D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -512.746471 629.928437 2 (A1G)--O -67.129357 124.426759 3 (T1U)--O -60.704589 124.154251 4 (T1U)--O -60.704589 124.154251 5 (T1U)--O -60.704589 124.154251 6 (A1G)--O -9.649952 30.374923 7 (T1U)--O -7.352638 28.255528 8 (T1U)--O -7.352638 28.255528 9 (T1U)--O -7.352638 28.255528 10 (T2G)--O -3.225683 23.795977 11 (T2G)--O -3.225683 23.795977 12 (T2G)--O -3.225683 23.795977 13 (EG)--O -3.225683 23.795977 14 (EG)--O -3.225683 23.795977 15 (A1G)--O -0.891777 4.685075 16 (T1U)--O -0.385226 3.247154 17 (T1U)--O -0.385226 3.247154 18 (T1U)--O -0.385226 3.247154 19 (A1G)--V 0.010709 0.483275 20 (T1U)--V 0.056179 0.358539 21 (T1U)--V 0.056179 0.358539 22 (T1U)--V 0.056179 0.358539 23 (T2G)--V 0.258081 1.386976 24 (T2G)--V 0.258081 1.386976 25 (T2G)--V 0.258081 1.386976 26 (EG)--V 0.258081 1.386976 27 (EG)--V 0.258081 1.386976 28 (T1U)--V 0.424175 2.010054 29 (T1U)--V 0.424175 2.010054 30 (T1U)--V 0.424175 2.010054 31 (A1G)--V 0.694522 4.411162 32 (T2G)--V 1.442381 5.730958 33 (T2G)--V 1.442381 5.730958 34 (T2G)--V 1.442381 5.730958 35 (EG)--V 1.442381 5.730958 36 (EG)--V 1.442381 5.730958 37 (T1U)--V 1.996211 7.383511 38 (T1U)--V 1.996211 7.383511 39 (T1U)--V 1.996211 7.383511 40 (T2G)--V 5.428653 19.106704 41 (T2G)--V 5.428653 19.106704 42 (T2G)--V 5.428653 19.106704 43 (EG)--V 5.428653 19.106704 44 (EG)--V 5.428653 19.106704 45 (T1U)--V 8.116381 34.346738 46 (T1U)--V 8.116381 34.346738 47 (T1U)--V 8.116381 34.346738 48 (A1G)--V 8.571701 39.555922 49 (A1G)--V 60.101032 214.637072 50 (T1U)--V 297.449445 785.210385 51 (T1U)--V 297.449445 785.210385 52 (T1U)--V 297.449445 785.210385 53 (A1G)--V 1084.926109 2735.146211 Total kinetic energy from orbitals= 2.750731752506D+03 ******************************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: Kr (singlet) 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 Energy ---------------------------------------------------------- 1 Kr 1 S Cor( 1S) 2.00000 -369.30543 2 Kr 1 S Cor( 3S) 2.00000 -62.76424 3 Kr 1 S Cor( 2S) 2.00000 -136.33775 4 Kr 1 S Val( 4S) 2.00000 -22.01014 5 Kr 1 S Ryd( 8S) 0.00000 130.57125 6 Kr 1 S Ryd( 5S) 0.00000 22.47873 7 Kr 1 S Ryd( 6S) 0.00000 36.45401 8 Kr 1 S Ryd( 9S) 0.00000 883.84886 9 Kr 1 S Ryd( 7S) 0.00000 80.95123 10 Kr 1 px Cor( 4p) 2.00000 -0.62256 11 Kr 1 px Cor( 3p) 2.00000 -21.70858 12 Kr 1 px Val( 2p) 2.00000 -46.11131 13 Kr 1 px Ryd( 7p) 0.00000 22.12034 14 Kr 1 px Ryd( 6p) 0.00000 4.98415 15 Kr 1 px Ryd( 5p) 0.00000 2.11406 16 Kr 1 px Ryd( 9p) 0.00000 228.81570 17 Kr 1 px Ryd( 8p) 0.00000 50.00815 18 Kr 1 py Cor( 4p) 2.00000 -0.62256 19 Kr 1 py Cor( 3p) 2.00000 -21.70858 20 Kr 1 py Val( 2p) 2.00000 -46.11131 21 Kr 1 py Ryd( 7p) 0.00000 22.12034 22 Kr 1 py Ryd( 6p) 0.00000 4.98415 23 Kr 1 py Ryd( 5p) 0.00000 2.11406 24 Kr 1 py Ryd( 9p) 0.00000 228.81570 25 Kr 1 py Ryd( 8p) 0.00000 50.00815 26 Kr 1 pz Cor( 4p) 2.00000 -0.62256 27 Kr 1 pz Cor( 3p) 2.00000 -21.70858 28 Kr 1 pz Val( 2p) 2.00000 -46.11131 29 Kr 1 pz Ryd( 7p) 0.00000 22.12034 30 Kr 1 pz Ryd( 6p) 0.00000 4.98415 31 Kr 1 pz Ryd( 5p) 0.00000 2.11406 32 Kr 1 pz Ryd( 9p) 0.00000 228.81570 33 Kr 1 pz Ryd( 8p) 0.00000 50.00815 34 Kr 1 dxy Cor( 3d) 2.00000 -3.22568 35 Kr 1 dxy Ryd( 6d) 0.00000 5.26276 36 Kr 1 dxy Ryd( 5d) 0.00000 1.29582 37 Kr 1 dxy Ryd( 4d) 0.00000 0.57054 38 Kr 1 dxz Cor( 3d) 2.00000 -3.22568 39 Kr 1 dxz Ryd( 6d) 0.00000 5.26276 40 Kr 1 dxz Ryd( 5d) 0.00000 1.29582 41 Kr 1 dxz Ryd( 4d) 0.00000 0.57054 42 Kr 1 dyz Cor( 3d) 2.00000 -3.22568 43 Kr 1 dyz Ryd( 6d) 0.00000 5.26276 44 Kr 1 dyz Ryd( 5d) 0.00000 1.29582 45 Kr 1 dyz Ryd( 4d) 0.00000 0.57054 46 Kr 1 dx2y2 Cor( 3d) 2.00000 -3.22568 47 Kr 1 dx2y2 Ryd( 6d) 0.00000 5.26276 48 Kr 1 dx2y2 Ryd( 5d) 0.00000 1.29582 49 Kr 1 dx2y2 Ryd( 4d) 0.00000 0.57054 50 Kr 1 dz2 Cor( 3d) 2.00000 -3.22568 51 Kr 1 dz2 Ryd( 6d) 0.00000 5.26276 52 Kr 1 dz2 Ryd( 5d) 0.00000 1.29582 53 Kr 1 dz2 Ryd( 4d) 0.00000 0.57054 WARNING: Population inversion found on atom Kr 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Kr 1 -0.00000 28.00000 8.00000 0.00000 36.00000 ======================================================================= * Total * -0.00000 28.00000 8.00000 0.00000 36.00000 Natural Population -------------------------------------------------------- Core 28.00000 (100.0000% of 28) Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 36.00000 (100.0000% of 36) Natural Rydberg Basis 0.00000 ( 0.0000% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Kr 1 [core]4S( 2.00) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 36.00000 -0.00000 14 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 28.00000 (100.000% of 28) Valence Lewis 8.00000 (100.000% of 8) ================== ============================ Total Lewis 36.00000 (100.000% of 36) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 36) Rydberg non-Lewis -0.00000 ( -0.000% of 36) ================== ============================ Total non-Lewis -0.00000 ( -0.000% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Kr 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. (2.00000) CR ( 2)Kr 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. (2.00000) CR ( 3)Kr 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. (2.00000) CR ( 4)Kr 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. (2.00000) CR ( 5)Kr 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. (2.00000) CR ( 6)Kr 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. (2.00000) CR ( 7)Kr 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. (2.00000) CR ( 8)Kr 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. (2.00000) CR ( 9)Kr 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. (2.00000) CR (10)Kr 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. (2.00000) CR (11)Kr 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. (2.00000) CR (12)Kr 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. (2.00000) CR (13)Kr 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. (2.00000) CR (14)Kr 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. (2.00000) LP ( 1)Kr 1 s(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) LP ( 2)Kr 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 17. (2.00000) LP ( 3)Kr 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 18. (2.00000) LP ( 4)Kr 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 19. (0.00000) RY*( 1)Kr 1 s(100.00%) 20. (0.00000) RY*( 2)Kr 1 s(100.00%) 21. (0.00000) RY*( 3)Kr 1 s(100.00%) 22. (0.00000) RY*( 4)Kr 1 s(100.00%) 23. (0.00000) RY*( 5)Kr 1 s(100.00%) 24. (0.00000) RY*( 6)Kr 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Kr 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Kr 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Kr 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Kr 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Kr 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Kr 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Kr 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Kr 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Kr 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Kr 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Kr 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Kr 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Kr 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(20)Kr 1 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(21)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Kr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(35)Kr 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)Kr 1 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Kr 1 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 4)Kr 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 (Kr) 1. CR ( 1)Kr 1 2.00000 -369.30543 2. CR ( 2)Kr 1 2.00000 -62.76424 3. CR ( 3)Kr 1 2.00000 -136.33775 4. CR ( 4)Kr 1 2.00000 -0.62256 5. CR ( 5)Kr 1 2.00000 -21.70858 6. CR ( 6)Kr 1 2.00000 -0.62256 7. CR ( 7)Kr 1 2.00000 -21.70858 8. CR ( 8)Kr 1 2.00000 -0.62256 9. CR ( 9)Kr 1 2.00000 -21.70858 10. CR ( 10)Kr 1 2.00000 -3.22568 11. CR ( 11)Kr 1 2.00000 -3.22568 12. CR ( 12)Kr 1 2.00000 -3.22568 13. CR ( 13)Kr 1 2.00000 -3.22568 14. CR ( 14)Kr 1 2.00000 -3.22568 15. LP ( 1)Kr 1 2.00000 -22.01014 16. LP ( 2)Kr 1 2.00000 -46.11131 17. LP ( 3)Kr 1 2.00000 -46.11131 18. LP ( 4)Kr 1 2.00000 -46.11131 19. RY*( 1)Kr 1 0.00000 130.57125 20. RY*( 2)Kr 1 0.00000 22.47873 21. RY*( 3)Kr 1 0.00000 36.45401 22. RY*( 4)Kr 1 0.00000 883.84886 23. RY*( 5)Kr 1 0.00000 80.95123 24. RY*( 6)Kr 1 0.00000 22.12034 25. RY*( 7)Kr 1 0.00000 4.98415 26. RY*( 8)Kr 1 0.00000 2.11406 27. RY*( 9)Kr 1 0.00000 228.81570 28. RY*( 10)Kr 1 0.00000 50.00815 29. RY*( 11)Kr 1 0.00000 22.12034 30. RY*( 12)Kr 1 0.00000 4.98415 31. RY*( 13)Kr 1 0.00000 2.11406 32. RY*( 14)Kr 1 0.00000 228.81570 33. RY*( 15)Kr 1 0.00000 50.00815 34. RY*( 16)Kr 1 0.00000 22.12034 35. RY*( 17)Kr 1 0.00000 4.98415 36. RY*( 18)Kr 1 0.00000 2.11406 37. RY*( 19)Kr 1 0.00000 228.81570 38. RY*( 20)Kr 1 0.00000 50.00815 39. RY*( 21)Kr 1 0.00000 5.26276 40. RY*( 22)Kr 1 0.00000 1.29582 41. RY*( 23)Kr 1 0.00000 0.57054 42. RY*( 24)Kr 1 0.00000 5.26276 43. RY*( 25)Kr 1 0.00000 1.29582 44. RY*( 26)Kr 1 0.00000 0.57054 45. RY*( 27)Kr 1 0.00000 5.26276 46. RY*( 28)Kr 1 0.00000 1.29582 47. RY*( 29)Kr 1 0.00000 0.57054 48. RY*( 30)Kr 1 0.00000 5.26276 49. RY*( 31)Kr 1 0.00000 1.29582 50. RY*( 32)Kr 1 0.00000 0.57054 51. RY*( 33)Kr 1 0.00000 5.26276 52. RY*( 34)Kr 1 0.00000 1.29582 53. RY*( 35)Kr 1 0.00000 0.57054 ------------------------------- Total Lewis 36.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis -0.00000 ( -0.0000%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\Kr1\BESSELMAN\24-Mar-2023 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Kr (singlet)\\0,1\Kr\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-2 753.7514558\RMSD=7.948e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0 .\PG=OH [O(Kr1)]\\@ The archive entry for this job was punched. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 0 minutes 2.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:23:13 2023.