Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33557/Gau-892757.inp" -scrdir="/scratch/webmo-1704971/33557/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 892758. 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; ------------ Ge (triplet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ge Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 32 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Ge Framework group OH[O(Ge)] 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 32 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 0.3575000000D+06 0.8389874508D-03 0.5367000000D+05 0.6263555625D-02 0.1230000000D+05 0.3203628451D-01 0.3512000000D+04 0.1275111324D+00 0.1161000000D+04 0.3916534782D+00 0.4280000000D+03 0.5452848425D+00 S 3 1.00 0.000000000000 0.4280000000D+03 0.1815987853D+00 0.1700000000D+03 0.6224758362D+00 0.7206000000D+02 0.2487183363D+00 S 1 1.00 0.000000000000 0.2669000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1150000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.3742000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1499000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2292000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.8675000000D-01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2300000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2345000000D+04 0.2251405162D-01 0.5542000000D+03 0.1833504204D+00 0.1773000000D+03 0.8600319719D+00 P 3 1.00 0.000000000000 0.6613000000D+02 0.3430582877D+00 0.2690000000D+02 0.5065174718D+00 0.1126000000D+02 0.2614086952D+00 P 3 1.00 0.000000000000 0.1126000000D+02 0.6724631043D-01 0.6116000000D+01 0.3723817190D+00 0.2819000000D+01 0.6176328512D+00 P 1 1.00 0.000000000000 0.1211000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3568000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1621000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6084000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.7484000000D+02 0.3038992138D-01 0.2123000000D+02 0.1731895519D+00 0.7297000000D+01 0.4408988594D+00 0.2549000000D+01 0.5653185375D+00 D 1 1.00 0.000000000000 0.8165000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.4560000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1140000000D+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 16 alpha electrons 16 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 1.39D-02 NBF= 17 4 4 4 0 8 8 8 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 4 4 0 8 8 8 ExpMin= 2.30D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+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) Virtual (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -2076.88623764 A.U. after 9 cycles NFock= 9 Conv=0.69D-09 -V/T= 2.0013 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (?A) (T2G) (T2G) (?A) (?A) (T1U) Virtual (T1U) (T1U) (?A) (?B) (?B) (?B) (T2G) (?A) (T2G) (T2G) (?A) (?B) (?B) (?B) (?A) (?B) (?B) (?B) (T2G) (?A) (T2G) (T2G) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2G) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -398.75169 -49.80498 -44.32827 -44.32827 -44.32166 Alpha occ. eigenvalues -- -6.24376 -4.42229 -4.42229 -4.40019 -1.24449 Alpha occ. eigenvalues -- -1.24449 -1.22606 -1.22606 -1.21985 -0.46100 Alpha occ. eigenvalues -- -0.15589 Alpha virt. eigenvalues -- -0.12891 -0.12891 -0.00093 0.03079 0.03079 Alpha virt. eigenvalues -- 0.03100 0.16611 0.16611 0.17371 0.17371 Alpha virt. eigenvalues -- 0.18347 0.22335 0.22335 0.23290 0.29892 Alpha virt. eigenvalues -- 0.90615 0.90615 0.93351 0.96163 0.96163 Alpha virt. eigenvalues -- 0.98324 0.98324 0.99526 3.25147 3.25147 Alpha virt. eigenvalues -- 3.27746 3.27746 3.28827 4.43184 4.43184 Alpha virt. eigenvalues -- 4.46359 5.33372 43.78332 224.30569 224.30569 Alpha virt. eigenvalues -- 224.30965 843.34181 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -398.75169 -49.80498 -44.32827 -44.32827 -44.32166 1 1 Ge 1S 0.40137 -0.13164 0.00000 0.00000 0.00000 2 2S 0.66184 -0.37179 0.00000 0.00000 0.00000 3 3S 0.01160 0.55320 0.00000 0.00000 0.00000 4 4S -0.00326 0.56316 0.00000 0.00000 0.00000 5 5S 0.00142 0.06019 0.00000 0.00000 0.00000 6 6S -0.00062 -0.01004 0.00000 0.00000 0.00000 7 7S 0.00018 0.00245 0.00000 0.00000 0.00000 8 8S -0.00012 -0.00152 0.00000 0.00000 0.00000 9 9S 0.00003 0.00039 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 0.00000 -0.00031 11 9PY 0.00000 0.00000 0.00000 -0.00032 0.00000 12 9PZ 0.00000 0.00000 -0.00032 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.13375 14 10PY 0.00000 0.00000 0.00000 0.13373 0.00000 15 10PZ 0.00000 0.00000 0.13373 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.92219 17 11PY 0.00000 0.00000 0.00000 0.92215 0.00000 18 11PZ 0.00000 0.00000 0.92215 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.02446 20 12PY 0.00000 0.00000 0.00000 0.02458 0.00000 21 12PZ 0.00000 0.00000 0.02458 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 -0.00626 23 13PY 0.00000 0.00000 0.00000 -0.00632 0.00000 24 13PZ 0.00000 0.00000 -0.00632 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00331 26 14PY 0.00000 0.00000 0.00000 0.00335 0.00000 27 14PZ 0.00000 0.00000 0.00335 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 -0.00231 29 15PY 0.00000 0.00000 0.00000 -0.00234 0.00000 30 15PZ 0.00000 0.00000 -0.00234 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00099 32 16PY 0.00000 0.00000 0.00000 0.00100 0.00000 33 16PZ 0.00000 0.00000 0.00100 0.00000 0.00000 34 17D 0 0.00000 0.00006 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 -0.00010 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00000 -0.00004 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 0.00007 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00003 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 -0.00005 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 0.00001 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 -- -6.24376 -4.42229 -4.42229 -4.40019 -1.24449 1 1 Ge 1S 0.05132 0.00000 0.00000 0.00000 0.00000 2 2S 0.15827 0.00000 0.00000 0.00000 0.00000 3 3S -0.34854 0.00000 0.00000 0.00000 0.00000 4 4S -0.49560 0.00000 0.00000 0.00000 0.00000 5 5S 0.57420 0.00000 0.00000 0.00000 0.00000 6 6S 0.70093 0.00000 0.00000 0.00000 0.00000 7 7S 0.04125 0.00000 0.00000 0.00000 0.00000 8 8S -0.01937 0.00000 0.00000 0.00000 0.00000 9 9S 0.00461 0.00000 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 -0.00132 0.00000 11 9PY 0.00000 -0.00136 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 -0.00136 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 -0.05348 0.00000 14 10PY 0.00000 -0.05338 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 -0.05338 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 -0.40426 0.00000 17 11PY 0.00000 -0.40354 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 -0.40354 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.84990 0.00000 20 12PY 0.00000 0.84734 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.84734 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.29187 0.00000 23 13PY 0.00000 0.29416 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.29416 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.03106 0.00000 26 14PY 0.00000 0.03199 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.03199 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 -0.01129 0.00000 29 15PY 0.00000 -0.01171 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 -0.01171 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00427 0.00000 32 16PY 0.00000 0.00442 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00442 0.00000 0.00000 34 17D 0 0.00127 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 0.84197 37 17D+2 -0.00219 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00104 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 0.27135 42 18D+2 -0.00181 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00048 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 0.03074 47 19D+2 0.00083 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00006 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.01743 52 20D+2 -0.00011 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O (T2G)--O (T2G)--O O O Eigenvalues -- -1.24449 -1.22606 -1.22606 -1.21985 -0.46100 1 1 Ge 1S -0.00000 0.00000 0.00000 0.00041 -0.01434 2 2S -0.00000 0.00000 0.00000 0.00125 -0.04460 3 3S -0.00000 0.00000 0.00000 -0.00270 0.10226 4 4S 0.00000 0.00000 0.00000 -0.00515 0.16177 5 5S -0.00000 0.00000 0.00000 0.00881 -0.24392 6 6S -0.00000 0.00000 0.00000 0.00555 -0.40356 7 7S 0.00000 0.00000 0.00000 -0.01688 0.80522 8 8S -0.00000 0.00000 0.00000 0.00592 0.35189 9 9S 0.00000 0.00000 0.00000 -0.00132 0.01622 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 0.72917 0.00000 0.00000 -0.42216 -0.00779 35 17D+1 0.00000 0.84375 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 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0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00218 0.00000 0.00000 46 47 48 49 50 46 19D-1 0.00189 47 19D+2 0.00000 0.00237 48 19D-2 0.00000 -0.00000 0.00193 49 20D 0 -0.00000 0.00000 0.00000 0.00063 50 20D+1 0.00000 0.00000 0.00000 -0.00000 0.00063 51 20D-1 0.00049 -0.00000 0.00000 0.00000 -0.00000 52 20D+2 -0.00000 0.00058 -0.00000 0.00000 -0.00000 53 20D-2 0.00000 -0.00000 0.00051 -0.00000 -0.00000 51 52 53 51 20D-1 0.00061 52 20D+2 -0.00000 0.00069 53 20D-2 0.00000 -0.00000 0.00063 Gross orbital populations: 1 1 1 Ge 1S 0.77152 2 2S 1.18548 3 3S 1.02838 4 4S 0.95099 5 5S 0.86877 6 6S 1.16674 7 7S 1.38955 8 8S 0.61834 9 9S 0.01949 10 9PX 0.05005 11 9PY -0.00006 12 9PZ -0.00006 13 10PX 0.16834 14 10PY 0.16740 15 10PZ 0.16740 16 11PX 1.82401 17 11PY 1.82457 18 11PZ 1.82457 19 12PX 1.53290 20 12PY 1.49159 21 12PZ 1.49159 22 13PX 0.46970 23 13PY 0.49396 24 13PZ 0.49396 25 14PX 0.47015 26 14PY 0.02672 27 14PZ 0.02672 28 15PX 0.77284 29 15PY -0.00481 30 15PZ -0.00481 31 16PX 0.71202 32 16PY 0.00063 33 16PZ 0.00063 34 17D 0 1.61857 35 17D+1 1.62148 36 17D-1 1.61698 37 17D+2 1.62176 38 17D-2 1.62148 39 18D 0 0.34968 40 18D+1 0.34646 41 18D-1 0.35126 42 18D+2 0.34651 43 18D-2 0.34646 44 19D 0 0.02781 45 19D+1 0.02792 46 19D-1 0.02770 47 19D+2 0.02804 48 19D-2 0.02792 49 20D 0 0.00412 50 20D+1 0.00415 51 20D-1 0.00406 52 20D+2 0.00423 53 20D-2 0.00415 Condensed to atoms (all electrons): 1 1 Ge 32.000000 Mulliken charges: 1 1 Ge -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ge -0.000000 Electronic spatial extent (au): = 43.0126 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= -26.7301 YY= -15.5617 ZZ= -15.5617 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4456 YY= 3.7228 ZZ= 3.7228 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= -78.8490 YYYY= -22.7602 ZZZZ= -22.7602 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -16.9342 XXZZ= -16.9342 YYZZ= -7.5867 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-4.967694346441D+03 KE= 2.074165840129D+03 Symmetry AG KE= 1.291916538617D+03 Symmetry B1G KE= 2.989280270238D+01 Symmetry B2G KE= 2.989280270238D+01 Symmetry B3G KE= 2.979948127040D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.300076383045D+02 Symmetry B2U KE= 2.300076383045D+02 Symmetry B3U KE= 2.326489382278D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -398.751695 496.229232 2 (A1G)--O -49.804975 95.696766 3 (T1U)--O -44.328272 95.224715 4 (T1U)--O -44.328272 95.224715 5 (T1U)--O -44.321661 95.234107 6 (A1G)--O -6.243759 21.850890 7 (T1U)--O -4.422292 19.779104 8 (T1U)--O -4.422292 19.779104 9 (T1U)--O -4.400188 19.842226 10 (T2G)--O -1.244486 14.899741 11 O -1.244486 14.899741 12 (T2G)--O -1.226059 14.946401 13 (T2G)--O -1.226059 14.946401 14 O -1.219851 14.962919 15 O -0.460999 2.318722 16 (T1U)--O -0.155888 1.248136 17 (T1U)--V -0.128912 1.263484 18 (T1U)--V -0.128912 1.263484 19 V -0.000935 0.265082 20 V 0.030795 0.242360 21 V 0.030795 0.242360 22 V 0.031003 0.234259 23 (T2G)--V 0.166105 0.727917 24 V 0.166106 0.727918 25 (T2G)--V 0.173714 0.718063 26 (T2G)--V 0.173714 0.718063 27 V 0.183466 0.720103 28 V 0.223353 1.044270 29 V 0.223353 1.044270 30 V 0.232895 1.038997 31 V 0.298916 1.941354 32 V 0.906147 3.420928 33 V 0.906147 3.420928 34 V 0.933511 3.431782 35 (T2G)--V 0.961633 3.410233 36 V 0.961633 3.410232 37 (T2G)--V 0.983239 3.396837 38 (T2G)--V 0.983239 3.396837 39 V 0.995258 3.392581 40 (T2G)--V 3.251475 11.200664 41 (T2G)--V 3.251475 11.200663 42 (T2G)--V 3.277463 11.177252 43 (T2G)--V 3.277463 11.177252 44 (T2G)--V 3.288274 11.163490 45 (T1U)--V 4.431845 21.243610 46 (T1U)--V 4.431845 21.243610 47 (T1U)--V 4.463591 21.193974 48 (T2G)--V 5.333718 26.561009 49 (A1G)--V 43.783315 160.916750 50 (T1U)--V 224.305694 598.685068 51 (T1U)--V 224.305694 598.685068 52 (T1U)--V 224.309648 598.680059 53 (A1G)--V 843.341807 2134.803441 Total kinetic energy from orbitals= 2.074165840129D+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: Ge (triplet) Storage needed: 8963 in NPA, 14577 in NBO ( 104857591 available) GSVD: LWork= 79 too small for GESVD, short by 5066 words or 5066 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ge 1 S Cor( 1S) 2.00000 -398.73217 2 Ge 1 S Cor( 2S) 2.00000 -49.44346 3 Ge 1 S Cor( 3S) 2.00000 -6.62440 4 Ge 1 S Val( 4S) 1.99923 -0.46102 5 Ge 1 S Ryd( 5S) 0.00004 0.48090 6 Ge 1 S Ryd( 8S) 0.00000 116.56658 7 Ge 1 S Ryd( 9S) 0.00000 628.87146 8 Ge 1 S Ryd( 6S) 0.00000 35.35371 9 Ge 1 S Ryd( 7S) 0.00000 111.48399 10 Ge 1 px Cor( 2p) 2.00000 -44.30442 11 Ge 1 px Val( 3p) 2.00000 -4.41742 12 Ge 1 px Cor( 4p) 2.00000 -0.15589 13 Ge 1 px Ryd( 5p) 0.00000 2.15691 14 Ge 1 px Ryd( 9p) 0.00000 90.07523 15 Ge 1 px Ryd( 6p) 0.00000 10.28912 16 Ge 1 px Ryd( 7p) 0.00000 58.65576 17 Ge 1 px Ryd( 8p) 0.00000 68.79363 18 Ge 1 py Cor( 2p) 2.00000 -44.31114 19 Ge 1 py Cor( 3p) 2.00000 -4.43942 20 Ge 1 py Ryd( 4p) 0.00000 -0.12889 21 Ge 1 py Val( 5p) 0.00000 2.12910 22 Ge 1 py Ryd( 9p) 0.00000 90.06965 23 Ge 1 py Ryd( 6p) 0.00000 10.28098 24 Ge 1 py Ryd( 7p) 0.00000 58.63208 25 Ge 1 py Ryd( 8p) 0.00000 68.78600 26 Ge 1 pz Cor( 2p) 2.00000 -44.31114 27 Ge 1 pz Cor( 3p) 2.00000 -4.43942 28 Ge 1 pz Ryd( 4p) 0.00000 -0.12889 29 Ge 1 pz Val( 5p) 0.00000 2.12910 30 Ge 1 pz Ryd( 9p) 0.00000 90.06965 31 Ge 1 pz Ryd( 6p) 0.00000 10.28098 32 Ge 1 pz Ryd( 7p) 0.00000 58.63208 33 Ge 1 pz Ryd( 8p) 0.00000 68.78600 34 Ge 1 dxy Cor( 3d) 2.00000 -1.22606 35 Ge 1 dxy Ryd( 4d) 0.00000 0.56744 36 Ge 1 dxy Ryd( 6d) 0.00000 2.29408 37 Ge 1 dxy Ryd( 5d) 0.00000 1.57289 38 Ge 1 dxz Cor( 3d) 2.00000 -1.22606 39 Ge 1 dxz Ryd( 4d) 0.00000 0.56744 40 Ge 1 dxz Ryd( 6d) 0.00000 2.29408 41 Ge 1 dxz Ryd( 5d) 0.00000 1.57289 42 Ge 1 dyz Cor( 3d) 1.99999 -1.24448 43 Ge 1 dyz Ryd( 4d) 0.00000 0.54855 44 Ge 1 dyz Ryd( 6d) 0.00000 2.27091 45 Ge 1 dyz Ryd( 5d) 0.00000 1.55974 46 Ge 1 dx2y2 Cor( 3d) 1.99996 -1.22596 47 Ge 1 dx2y2 Ryd( 4d) 0.00058 0.57058 48 Ge 1 dx2y2 Ryd( 6d) 0.00000 2.29628 49 Ge 1 dx2y2 Ryd( 5d) 0.00000 1.57800 50 Ge 1 dz2 Cor( 3d) 1.99998 -1.23830 51 Ge 1 dz2 Ryd( 4d) 0.00019 0.55589 52 Ge 1 dz2 Ryd( 6d) 0.00000 2.27937 53 Ge 1 dz2 Ryd( 5d) 0.00000 1.56583 WARNING: Population inversion found on atom Ge 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ge 1 -0.00000 27.99994 3.99923 0.00083 32.00000 ======================================================================= * Total * -0.00000 27.99994 3.99923 0.00083 32.00000 Natural Population -------------------------------------------------------- Core 27.99994 ( 99.9998% of 28) Valence 3.99923 ( 99.9808% of 4) Natural Minimal Basis 31.99917 ( 99.9974% of 32) Natural Rydberg Basis 0.00083 ( 0.0026% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ge 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 31.99994 0.00006 14 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 27.99994 (100.000% of 28) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 31.99994 (100.000% of 32) ----------------------------------------------------- Valence non-Lewis 0.00005 ( 0.000% of 32) Rydberg non-Lewis 0.00002 ( 0.000% of 32) ================== ============================ Total non-Lewis 0.00006 ( 0.000% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Ge 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)Ge 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)Ge 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)Ge 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)Ge 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 6)Ge 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)Ge 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)Ge 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)Ge 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)Ge 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)Ge 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR (12)Ge 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. (1.99996) CR (13)Ge 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99998) CR (14)Ge 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)Ge 1 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0170 0.0002 -0.0000 0.0000 0.0098 -0.0001 0.0000 16. (2.00000) LP ( 2)Ge 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 -0.0013 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00005) LP*( 3)Ge 1 s( 86.41%)p 0.00( 0.00%)d 0.16( 13.59%) 18. (0.00000) LP*( 4)Ge 1 s(100.00%) 19. (0.00000) RY*( 1)Ge 1 s(100.00%) 20. (0.00000) RY*( 2)Ge 1 s(100.00%) 21. (0.00000) RY*( 3)Ge 1 s(100.00%) 22. (0.00000) RY*( 4)Ge 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)Ge 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Ge 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Ge 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Ge 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Ge 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Ge 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Ge 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Ge 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Ge 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Ge 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Ge 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Ge 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Ge 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Ge 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Ge 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(20)Ge 1 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(21)Ge 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Ge 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Ge 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Ge 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Ge 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Ge 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Ge 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Ge 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Ge 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Ge 1 s( 6.23%)p 0.00( 0.00%)d15.05( 93.77%) 49. (0.00000) RY*(31)Ge 1 s( 4.36%)p 0.00( 0.00%)d21.92( 95.64%) 50. (0.00000) RY*(32)Ge 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Ge 1 s( 1.73%)p 0.00( 0.00%)d56.95( 98.27%) 52. (0.00000) RY*(34)Ge 1 s( 1.31%)p 0.00( 0.00%)d75.37( 98.69%) 53. (0.00000) RY*(35)Ge 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)Ge 1 -- -- 90.0 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 (Ge) 1. CR ( 1)Ge 1 2.00000 -398.73217 2. CR ( 2)Ge 1 2.00000 -49.44346 3. CR ( 3)Ge 1 2.00000 -6.62440 4. CR ( 4)Ge 1 2.00000 -44.30442 5. CR ( 5)Ge 1 2.00000 -0.15589 6. CR ( 6)Ge 1 2.00000 -44.31114 7. CR ( 7)Ge 1 2.00000 -4.43942 8. CR ( 8)Ge 1 2.00000 -44.31114 9. CR ( 9)Ge 1 2.00000 -4.43942 10. CR ( 10)Ge 1 2.00000 -1.22606 11. CR ( 11)Ge 1 2.00000 -1.22606 12. CR ( 12)Ge 1 1.99999 -1.24448 13. CR ( 13)Ge 1 1.99996 -1.22596 14. CR ( 14)Ge 1 1.99998 -1.23830 15. LP ( 1)Ge 1 2.00000 -0.46142 16. LP ( 2)Ge 1 2.00000 -4.41743 17. LP*( 3)Ge 1 0.00005 0.66589 18. LP*( 4)Ge 1 0.00000 116.56658 19. RY*( 1)Ge 1 0.00000 628.87146 20. RY*( 2)Ge 1 0.00000 35.35371 21. RY*( 3)Ge 1 0.00000 111.48399 22. RY*( 4)Ge 1 0.00000 2.15692 23. RY*( 5)Ge 1 0.00000 90.07523 24. RY*( 6)Ge 1 0.00000 10.28912 25. RY*( 7)Ge 1 0.00000 58.65576 26. RY*( 8)Ge 1 0.00000 68.79363 27. RY*( 9)Ge 1 0.00000 -0.12889 28. RY*( 10)Ge 1 0.00000 2.12910 29. RY*( 11)Ge 1 0.00000 90.06965 30. RY*( 12)Ge 1 0.00000 10.28098 31. RY*( 13)Ge 1 0.00000 58.63208 32. RY*( 14)Ge 1 0.00000 68.78600 33. RY*( 15)Ge 1 0.00000 -0.12889 34. RY*( 16)Ge 1 0.00000 2.12910 35. RY*( 17)Ge 1 0.00000 90.06965 36. RY*( 18)Ge 1 0.00000 10.28098 37. RY*( 19)Ge 1 0.00000 58.63208 38. RY*( 20)Ge 1 0.00000 68.78600 39. RY*( 21)Ge 1 0.00000 0.56744 40. RY*( 22)Ge 1 0.00000 2.29408 41. RY*( 23)Ge 1 0.00000 1.57289 42. RY*( 24)Ge 1 0.00000 0.56744 43. RY*( 25)Ge 1 0.00000 2.29408 44. RY*( 26)Ge 1 0.00000 1.57289 45. RY*( 27)Ge 1 0.00000 0.54855 46. RY*( 28)Ge 1 0.00000 2.27091 47. RY*( 29)Ge 1 0.00000 1.55974 48. RY*( 30)Ge 1 0.00000 0.56393 49. RY*( 31)Ge 1 0.00000 2.16010 50. RY*( 32)Ge 1 0.00000 1.57822 51. RY*( 33)Ge 1 0.00000 0.55527 52. RY*( 34)Ge 1 0.00000 2.23793 53. RY*( 35)Ge 1 0.00000 1.56590 ------------------------------- Total Lewis 31.99994 ( 99.9998%) Valence non-Lewis 0.00005 ( 0.0002%) Rydberg non-Lewis 0.00002 ( 0.0000%) ------------------------------- Total unit 1 32.00000 (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)\Ge1\BESSELMAN\24-Mar-2023 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Ge (triplet)\\0,1\Ge\\Version=ES64L-G16RevC.01\HF=-2076.8862376\ RMSD=6.860e-10\Dipole=0.,0.,0.\Quadrupole=2.7678127,2.7678127,-5.53562 53,0.,0.,0.\PG=OH [O(Ge1)]\\@ The archive entry for this job was punched. GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM 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 20:20:05 2023.