Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33551/Gau-892352.inp" -scrdir="/scratch/webmo-1704971/33551/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 892353. 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; ------------ Ni (singlet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Ni Framework group OH[O(Ni)] 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 28 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 0.2848780000D+06 0.6455218191D-03 0.4199790000D+05 0.4962448985D-02 0.9627670000D+04 0.2529638629D-01 0.2761960000D+04 0.9937001503D-01 0.9204880000D+03 0.3015797249D+00 0.3418050000D+03 0.6584322555D+00 S 1 1.00 0.000000000000 0.1380230000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.5925870000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.2037120000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.8594000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2394170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.9181690000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1301760000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4639200000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1391800000D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1774180000D+04 0.3917791241D-02 0.4234030000D+03 0.3103687502D-01 0.1383110000D+03 0.1381984260D+00 0.5317030000D+02 0.3748595782D+00 0.2238740000D+02 0.5775222709D+00 P 1 1.00 0.000000000000 0.9928480000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.4116250000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1710310000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.6725280000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1465880000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4444700000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.4894030000D+02 0.5686410061D-01 0.1371690000D+02 0.3067635406D+00 0.4639510000D+01 0.7652907672D+00 D 1 1.00 0.000000000000 0.1574330000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4864090000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1316000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2580000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 **** There are 22 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 2 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 13 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 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 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U symmetry. 65 basis functions, 104 primitive gaussians, 75 cartesian basis functions 14 alpha electrons 14 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= 65 RedAO= T EigKep= 8.40D-03 NBF= 18 4 4 4 2 11 11 11 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 4 4 2 11 11 11 ExpMin= 1.39D-02 ExpMax= 2.85D+05 ExpMxC= 9.63D+03 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) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=4272144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Rare condition: small coef for last iteration: 0.000D+00 Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -1508.20037748 A.U. after 19 cycles NFock= 19 Conv=0.79D-08 -V/T= 2.0008 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) (?A) (?A) (?A) (?B) (?B) Virtual (?B) (T1U) (T1U) (T1U) (?B) (?B) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (T2G) (EG) (EG) (?C) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (?C) (A1G) (EG) (T2G) (T2G) (T2G) (EG) (?D) (?D) (?D) (?D) (A2U) (?D) (?D) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -299.73319 -35.63626 -31.09996 -31.07383 -31.07383 Alpha occ. eigenvalues -- -3.91420 -2.52605 -2.49821 -2.49821 -0.20893 Alpha occ. eigenvalues -- -0.20893 -0.18933 -0.18933 -0.17588 Alpha virt. eigenvalues -- -0.11594 -0.00317 -0.00317 -0.00257 0.01397 Alpha virt. eigenvalues -- 0.21605 0.22413 0.22413 0.22626 0.30395 Alpha virt. eigenvalues -- 0.30395 0.30513 0.30513 0.31003 1.62627 Alpha virt. eigenvalues -- 1.62627 1.63096 1.63096 1.63345 1.80068 Alpha virt. eigenvalues -- 1.80168 1.80168 1.96916 1.96916 1.97294 Alpha virt. eigenvalues -- 1.97294 1.97835 1.97835 1.98020 3.28492 Alpha virt. eigenvalues -- 6.78925 6.78948 6.78948 6.80758 6.80758 Alpha virt. eigenvalues -- 7.27354 7.27590 7.27590 7.28475 7.28475 Alpha virt. eigenvalues -- 7.29749 7.29749 8.72092 8.74347 8.74347 Alpha virt. eigenvalues -- 29.47673 36.28578 36.32088 36.32088 161.96381 Alpha virt. eigenvalues -- 844.64681 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -299.73319 -35.63626 -31.09996 -31.07383 -31.07383 1 1 Ni 1S 0.49585 -0.17002 0.00000 0.00000 0.00000 2 2S 0.40265 -0.24954 0.00000 0.00000 0.00000 3 3S 0.19536 -0.08292 0.00000 0.00000 0.00000 4 4S 0.01223 0.50588 0.00000 0.00000 0.00000 5 5S -0.00165 0.60650 0.00000 0.00000 0.00000 6 6S 0.00039 0.05084 0.00000 0.00000 0.00000 7 7S -0.00016 -0.00940 0.00000 0.00000 0.00000 8 8S 0.00005 0.00221 0.00000 0.00000 0.00000 9 9S -0.00003 -0.00143 0.00000 0.00000 0.00000 10 10S 0.00001 0.00043 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.75274 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.75274 13 11PZ 0.00000 0.00000 0.75239 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.29204 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.29204 16 12PZ 0.00000 0.00000 0.29248 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.05526 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.05526 19 13PZ 0.00000 0.00000 0.05522 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 -0.00519 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 -0.00519 22 14PZ 0.00000 0.00000 -0.00521 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00205 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00205 25 15PZ 0.00000 0.00000 0.00206 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 -0.00050 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 -0.00050 28 16PZ 0.00000 0.00000 -0.00048 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00019 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00019 31 17PZ 0.00000 0.00000 0.00018 0.00000 0.00000 32 18D 0 0.00000 0.00069 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 -0.00000 -0.00026 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00011 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 -0.00000 -0.00003 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00003 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00012 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00012 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 -0.00003 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 -0.00003 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 -0.00003 62 23F+2 0.00000 0.00000 -0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 -0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 -0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O O Eigenvalues -- -3.91420 -2.52605 -2.49821 -2.49821 -0.20893 1 1 Ni 1S 0.06542 0.00000 0.00000 0.00000 0.00000 2 2S 0.10160 0.00000 0.00000 0.00000 0.00000 3 3S 0.04018 0.00000 0.00000 0.00000 0.00000 4 4S -0.31990 0.00000 0.00000 0.00000 0.00000 5 5S -0.48120 0.00000 0.00000 0.00000 0.00000 6 6S 0.67908 0.00000 0.00000 0.00000 0.00000 7 7S 0.58311 0.00000 0.00000 0.00000 0.00000 8 8S 0.02383 0.00000 0.00000 0.00000 0.00000 9 9S -0.01128 0.00000 0.00000 0.00000 0.00000 10 10S 0.00309 0.00000 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 -0.31085 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 -0.31085 0.00000 13 11PZ 0.00000 -0.31153 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 -0.08802 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 -0.08802 0.00000 16 12PZ 0.00000 -0.08894 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 0.38313 0.00000 0.00000 18 13PY 0.00000 0.00000 0.00000 0.38313 0.00000 19 13PZ 0.00000 0.38551 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 0.52733 0.00000 0.00000 21 14PY 0.00000 0.00000 0.00000 0.52733 0.00000 22 14PZ 0.00000 0.52906 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 0.25056 0.00000 0.00000 24 15PY 0.00000 0.00000 0.00000 0.25056 0.00000 25 15PZ 0.00000 0.24618 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00927 0.00000 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00927 0.00000 28 16PZ 0.00000 0.01007 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 -0.00153 0.00000 0.00000 30 17PY 0.00000 0.00000 0.00000 -0.00153 0.00000 31 17PZ 0.00000 -0.00148 0.00000 0.00000 0.00000 32 18D 0 0.00296 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.45173 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00258 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.42401 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 -0.00073 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.34254 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00028 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.15602 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00171 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00195 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00195 0.00000 55 22F+2 0.00000 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0.00000 64 23F+3 0.00000 0.00000 -0.00000 0.00000 65 23F-3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Gross orbital populations: 1 1 1 Ni 1S 0.96934 2 2S 0.75637 3 3S 0.24626 4 4S 0.93264 5 5S 1.05214 6 6S 1.01941 7 7S 1.00472 8 8S 0.35476 9 9S 0.38442 10 10S 0.01767 11 11PX 1.55007 12 11PY 1.55007 13 11PZ 1.54978 14 12PX 0.44087 15 12PY 0.44087 16 12PZ 0.44110 17 13PX 0.61662 18 13PY 0.61662 19 13PZ 0.62089 20 14PX 0.99362 21 14PY 0.99362 22 14PZ 0.99680 23 15PX 0.39396 24 15PY 0.39396 25 15PZ 0.38615 26 16PX 0.00510 27 16PY 0.00510 28 16PZ 0.00552 29 17PX -0.00025 30 17PY -0.00025 31 17PZ -0.00024 32 18D 0 0.40329 33 18D+1 0.65084 34 18D-1 0.65084 35 18D+2 0.63197 36 18D-2 0.63197 37 19D 0 0.46380 38 19D+1 0.73932 39 19D-1 0.73932 40 19D+2 0.72739 41 19D-2 0.72739 42 20D 0 0.31254 43 20D+1 0.49107 44 20D-1 0.49107 45 20D+2 0.50597 46 20D-2 0.50597 47 21D 0 0.08263 48 21D+1 0.11877 49 21D-1 0.11877 50 21D+2 0.13468 51 21D-2 0.13468 52 22F 0 0.00000 53 22F+1 0.00001 54 22F-1 0.00001 55 22F+2 0.00000 56 22F-2 0.00000 57 22F+3 0.00000 58 22F-3 0.00000 59 23F 0 0.00000 60 23F+1 -0.00000 61 23F-1 -0.00000 62 23F+2 0.00000 63 23F-2 -0.00000 64 23F+3 0.00000 65 23F-3 0.00000 Condensed to atoms (all electrons): 1 1 Ni 28.000000 Mulliken charges: 1 1 Ni -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni -0.000000 Electronic spatial extent (au): = 31.6131 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= -13.1173 YY= -13.1173 ZZ= -16.2861 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0563 YY= 1.0563 ZZ= -2.1125 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= -19.0161 YYYY= -19.0161 ZZZZ= -29.7197 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -6.3387 XXZZ= -8.2274 YYZZ= -8.2274 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-3.605397850171D+03 KE= 1.506933078780D+03 Symmetry AG KE= 9.559562586022D+02 Symmetry B1G KE= 1.605478754791D+01 Symmetry B2G KE= 1.647391220519D+01 Symmetry B3G KE= 1.647391219761D+01 Symmetry AU KE= 8.251857500187D-37 Symmetry B1U KE= 1.673639838409D+02 Symmetry B2U KE= 1.673051121954D+02 Symmetry B3U KE= 1.673051121911D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -299.733193 378.393649 2 (A1G)--O -35.636263 70.796725 3 (T1U)--O -31.099962 69.958909 4 (T1U)--O -31.073833 69.994442 5 (T1U)--O -31.073833 69.994442 6 (A1G)--O -3.914198 15.290834 7 (T1U)--O -2.526053 13.723083 8 (T1U)--O -2.498215 13.658114 9 (T1U)--O -2.498215 13.658114 10 O -0.208932 8.236956 11 O -0.208932 8.236956 12 O -0.189326 8.027394 13 O -0.189326 8.027394 14 O -0.175878 5.469527 15 V -0.115939 3.436361 16 (T1U)--V -0.003171 0.338252 17 (T1U)--V -0.003171 0.338252 18 (T1U)--V -0.002569 0.341063 19 V 0.013966 0.179026 20 V 0.216052 1.281206 21 (T1U)--V 0.224134 1.175501 22 (T1U)--V 0.224134 1.175501 23 (T1U)--V 0.226263 1.179525 24 V 0.303953 1.559072 25 V 0.303953 1.559072 26 V 0.305131 1.641235 27 V 0.305131 1.641235 28 V 0.310032 1.669361 29 (T2G)--V 1.626270 6.196749 30 (T2G)--V 1.626270 6.196749 31 (T2G)--V 1.630957 6.274309 32 (EG)--V 1.630957 6.274309 33 (EG)--V 1.633446 6.244466 34 V 1.800681 7.596558 35 V 1.801677 7.626482 36 V 1.801677 7.626482 37 V 1.969163 2.931061 38 V 1.969163 2.931061 39 (A2U)--V 1.972944 2.932294 40 V 1.972944 2.932294 41 V 1.978352 2.933822 42 V 1.978352 2.933822 43 V 1.980197 2.935529 44 (A1G)--V 3.284916 16.476339 45 (EG)--V 6.789246 21.973187 46 (T2G)--V 6.789480 21.946566 47 (T2G)--V 6.789480 21.946566 48 (T2G)--V 6.807576 21.996406 49 (EG)--V 6.807576 21.996406 50 V 7.273538 12.389609 51 V 7.275903 12.389441 52 V 7.275903 12.389441 53 V 7.284749 12.390133 54 (A2U)--V 7.284749 12.390133 55 V 7.297489 12.391366 56 V 7.297489 12.391366 57 (T1U)--V 8.720922 26.926604 58 (T1U)--V 8.743469 26.957917 59 (T1U)--V 8.743469 26.957917 60 (A1G)--V 29.476734 100.104081 61 (T1U)--V 36.285785 110.744644 62 (T1U)--V 36.320878 110.721552 63 (T1U)--V 36.320878 110.721552 64 (A1G)--V 161.963809 379.354172 65 (A1G)--V 844.646813 1738.977661 Total kinetic energy from orbitals= 1.506933078780D+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: Ni (singlet) Storage needed: 13325 in NPA, 21777 in NBO ( 104857591 available) GSVD: LWork= -569 too small for GESVD, short by 9734 words or 9734 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ni 1 S Cor( 1S) 2.00000 -299.72845 2 Ni 1 S Cor( 2S) 2.00000 -35.08574 3 Ni 1 S Cor( 3S) 1.99999 -4.46933 4 Ni 1 S Val( 4S) 0.73776 -0.13770 5 Ni 1 S Ryd( 7S) 0.00000 78.04998 6 Ni 1 S Ryd(10S) 0.00000 522.25383 7 Ni 1 S Ryd( 5S) 0.00000 1.41086 8 Ni 1 S Ryd( 8S) 0.00000 170.31725 9 Ni 1 S Ryd( 6S) 0.00000 13.99091 10 Ni 1 S Ryd( 9S) 0.00000 253.57896 11 Ni 1 px Cor( 2p) 2.00000 -31.02610 12 Ni 1 px Cor( 3p) 1.99999 -2.54590 13 Ni 1 px Val( 5p) 0.00000 1.97676 14 Ni 1 px Ryd( 6p) 0.00000 2.78107 15 Ni 1 px Ryd( 4p) 0.00000 0.02304 16 Ni 1 px Ryd( 7p) 0.00000 17.27300 17 Ni 1 px Ryd( 8p) 0.00000 25.03314 18 Ni 1 py Cor( 2p) 2.00000 -31.02610 19 Ni 1 py Cor( 3p) 1.99999 -2.54590 20 Ni 1 py Val( 5p) 0.00000 1.97676 21 Ni 1 py Ryd( 6p) 0.00000 2.78107 22 Ni 1 py Ryd( 4p) 0.00000 0.02304 23 Ni 1 py Ryd( 7p) 0.00000 17.27300 24 Ni 1 py Ryd( 8p) 0.00000 25.03314 25 Ni 1 pz Cor( 2p) 2.00000 -31.05192 26 Ni 1 pz Cor( 3p) 1.99999 -2.57405 27 Ni 1 pz Val( 5p) 0.00001 1.96771 28 Ni 1 pz Ryd( 6p) 0.00000 2.78201 29 Ni 1 pz Ryd( 4p) 0.00000 0.02426 30 Ni 1 pz Ryd( 7p) 0.00000 17.25786 31 Ni 1 pz Ryd( 8p) 0.00000 24.99930 32 Ni 1 dxy Val( 3d) 1.99983 -0.18926 33 Ni 1 dxy Ryd( 4d) 0.00017 0.59689 34 Ni 1 dxy Ryd( 5d) 0.00000 1.50390 35 Ni 1 dxy Ryd( 6d) 0.00000 6.64280 36 Ni 1 dxz Val( 3d) 1.99980 -0.20886 37 Ni 1 dxz Ryd( 4d) 0.00020 0.59009 38 Ni 1 dxz Ryd( 5d) 0.00000 1.50522 39 Ni 1 dxz Ryd( 6d) 0.00000 6.62431 40 Ni 1 dyz Val( 3d) 1.99980 -0.20886 41 Ni 1 dyz Ryd( 4d) 0.00020 0.59009 42 Ni 1 dyz Ryd( 5d) 0.00000 1.50522 43 Ni 1 dyz Ryd( 6d) 0.00000 6.62431 44 Ni 1 dx2y2 Val( 3d) 1.99983 -0.18926 45 Ni 1 dx2y2 Ryd( 4d) 0.00017 0.59689 46 Ni 1 dx2y2 Ryd( 5d) 0.00000 1.50390 47 Ni 1 dx2y2 Ryd( 6d) 0.00000 6.64280 48 Ni 1 dz2 Val( 3d) 1.26222 -0.15358 49 Ni 1 dz2 Ryd( 4d) 0.00002 0.59903 50 Ni 1 dz2 Ryd( 5d) 0.00001 1.50940 51 Ni 1 dz2 Ryd( 6d) 0.00000 6.62412 52 Ni 1 f(0) Ryd( 5f) 0.00000 6.98403 53 Ni 1 f(0) Ryd( 4f) 0.00000 2.26960 54 Ni 1 f(C1) Ryd( 5f) 0.00001 6.98628 55 Ni 1 f(C1) Ryd( 4f) 0.00000 2.26792 56 Ni 1 f(S1) Ryd( 5f) 0.00001 6.98628 57 Ni 1 f(S1) Ryd( 4f) 0.00000 2.26792 58 Ni 1 f(C2) Ryd( 5f) 0.00000 6.99533 59 Ni 1 f(C2) Ryd( 4f) 0.00000 2.26236 60 Ni 1 f(S2) Ryd( 5f) 0.00000 6.99533 61 Ni 1 f(S2) Ryd( 4f) 0.00000 2.26236 62 Ni 1 f(C3) Ryd( 5f) 0.00000 7.00890 63 Ni 1 f(C3) Ryd( 4f) 0.00000 2.25775 64 Ni 1 f(S3) Ryd( 5f) 0.00000 7.00890 65 Ni 1 f(S3) Ryd( 4f) 0.00000 2.25775 WARNING: Population inversion found on atom Ni 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ni 1 -0.00000 17.99995 9.99927 0.00077 28.00000 ======================================================================= * Total * -0.00000 17.99995 9.99927 0.00077 28.00000 Natural Population -------------------------------------------------------- Core 17.99995 ( 99.9997% of 18) Valence 9.99927 ( 99.9927% of 10) Natural Minimal Basis 27.99923 ( 99.9972% of 28) Natural Rydberg Basis 0.00077 ( 0.0028% of 28) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ni 1 [core]4S( 0.74)3d( 9.26) 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 27.99995 0.00005 9 0 0 5 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99995 (100.000% of 18) Valence Lewis 10.00000 (100.000% of 10) ================== ============================ Total Lewis 27.99995 (100.000% of 28) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 28) Rydberg non-Lewis 0.00005 ( 0.000% of 28) ================== ============================ Total non-Lewis 0.00005 ( 0.000% of 28) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Ni 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 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)Ni 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 3)Ni 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 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)Ni 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 5)Ni 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 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)Ni 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 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)Ni 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 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)Ni 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 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 9. (1.99999) CR ( 9)Ni 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 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) LP ( 1)Ni 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 0.0091 0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) LP ( 2)Ni 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 1.0000 -0.0099 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 12. (2.00000) LP ( 3)Ni 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 1.0000 -0.0099 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 13. (2.00000) LP ( 4)Ni 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 1.0000 0.0091 0.0003 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) LP ( 5)Ni 1 s( 36.89%)p 0.00( 0.00%)d 1.71( 63.11%) -0.0000 -0.0000 -0.0000 0.6074 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7944 0.0019 -0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (0.00000) LP*( 6)Ni 1 s( 63.11%)p 0.00( 0.00%)d 0.58( 36.89%) 16. (0.00000) LP*( 7)Ni 1 s(100.00%) 17. (0.00000) LP*( 8)Ni 1 s(100.00%) 18. (0.00000) LP*( 9)Ni 1 s(100.00%) 19. (0.00000) RY*( 1)Ni 1 s(100.00%) 20. (0.00000) RY*( 2)Ni 1 s(100.00%) 21. (0.00000) RY*( 3)Ni 1 s(100.00%) 22. (0.00000) RY*( 4)Ni 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)Ni 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Ni 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Ni 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Ni 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Ni 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Ni 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Ni 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Ni 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Ni 1 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*(14)Ni 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Ni 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Ni 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Ni 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Ni 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00001) RY*(31)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 53. (0.00000) RY*(35)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 54. (0.00001) RY*(36)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 55. (0.00000) RY*(37)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 56. (0.00001) RY*(38)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 57. (0.00000) RY*(39)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 58. (0.00000) RY*(40)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 60. (0.00000) RY*(42)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 63. (0.00000) RY*(45)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 64. (0.00000) RY*(46)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 65. (0.00000) RY*(47)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 (Ni) 1. CR ( 1)Ni 1 2.00000 -299.72845 2. CR ( 2)Ni 1 2.00000 -35.08574 3. CR ( 3)Ni 1 1.99999 -4.46933 4. CR ( 4)Ni 1 2.00000 -31.02610 5. CR ( 5)Ni 1 1.99999 -2.54590 6. CR ( 6)Ni 1 2.00000 -31.02610 7. CR ( 7)Ni 1 1.99999 -2.54590 8. CR ( 8)Ni 1 2.00000 -31.05192 9. CR ( 9)Ni 1 1.99999 -2.57405 10. LP ( 1)Ni 1 2.00000 -0.18933 11. LP ( 2)Ni 1 2.00000 -0.20893 12. LP ( 3)Ni 1 2.00000 -0.20893 13. LP ( 4)Ni 1 2.00000 -0.18933 14. LP ( 5)Ni 1 2.00000 -0.17598 15. LP*( 6)Ni 1 0.00000 -0.11531 16. LP*( 7)Ni 1 0.00000 78.04998 17. LP*( 8)Ni 1 0.00000 522.25383 18. LP*( 9)Ni 1 0.00000 1.41086 19. RY*( 1)Ni 1 0.00000 170.31725 20. RY*( 2)Ni 1 0.00000 13.99091 21. RY*( 3)Ni 1 0.00000 253.57896 22. RY*( 4)Ni 1 0.00000 1.97676 23. RY*( 5)Ni 1 0.00000 2.78107 24. RY*( 6)Ni 1 0.00000 0.02304 25. RY*( 7)Ni 1 0.00000 17.27300 26. RY*( 8)Ni 1 0.00000 25.03314 27. RY*( 9)Ni 1 0.00000 1.97676 28. RY*( 10)Ni 1 0.00000 2.78107 29. RY*( 11)Ni 1 0.00000 0.02304 30. RY*( 12)Ni 1 0.00000 17.27300 31. RY*( 13)Ni 1 0.00000 25.03314 32. RY*( 14)Ni 1 0.00001 1.96771 33. RY*( 15)Ni 1 0.00000 2.78201 34. RY*( 16)Ni 1 0.00000 0.02426 35. RY*( 17)Ni 1 0.00000 17.25786 36. RY*( 18)Ni 1 0.00000 24.99930 37. RY*( 19)Ni 1 0.00000 0.59696 38. RY*( 20)Ni 1 0.00000 1.50390 39. RY*( 21)Ni 1 0.00000 6.64280 40. RY*( 22)Ni 1 0.00000 0.59017 41. RY*( 23)Ni 1 0.00000 1.50522 42. RY*( 24)Ni 1 0.00000 6.62431 43. RY*( 25)Ni 1 0.00000 0.59017 44. RY*( 26)Ni 1 0.00000 1.50522 45. RY*( 27)Ni 1 0.00000 6.62431 46. RY*( 28)Ni 1 0.00000 0.59696 47. RY*( 29)Ni 1 0.00000 1.50390 48. RY*( 30)Ni 1 0.00000 6.64280 49. RY*( 31)Ni 1 0.00001 0.59903 50. RY*( 32)Ni 1 0.00000 1.50940 51. RY*( 33)Ni 1 0.00000 6.62412 52. RY*( 34)Ni 1 0.00000 6.98403 53. RY*( 35)Ni 1 0.00000 2.26960 54. RY*( 36)Ni 1 0.00001 6.98628 55. RY*( 37)Ni 1 0.00000 2.26792 56. RY*( 38)Ni 1 0.00001 6.98628 57. RY*( 39)Ni 1 0.00000 2.26792 58. RY*( 40)Ni 1 0.00000 6.99533 59. RY*( 41)Ni 1 0.00000 2.26236 60. RY*( 42)Ni 1 0.00000 6.99533 61. RY*( 43)Ni 1 0.00000 2.26236 62. RY*( 44)Ni 1 0.00000 7.00890 63. RY*( 45)Ni 1 0.00000 2.25775 64. RY*( 46)Ni 1 0.00000 7.00890 65. RY*( 47)Ni 1 0.00000 2.25775 ------------------------------- Total Lewis 27.99995 ( 99.9998%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00005 ( 0.0002%) ------------------------------- Total unit 1 28.00000 (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)\Ni1\BESSELMAN\24-Mar-2023 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Ni (singlet)\\0,1\Ni\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-1 508.2003775\RMSD=7.890e-09\Dipole=0.,0.,0.\Quadrupole=-1.5706161,0.785 3079,0.7853082,0.,0.,0.\PG=OH [O(Ni1)]\\@ The archive entry for this job was punched. IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 2.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:17:23 2023.