Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33243/Gau-1481524.inp" -scrdir="/scratch/webmo-1704971/33243/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1481526. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-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; -- Mg -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mg Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Mg Framework group OH[O(Mg)] 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 12 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 0.4386650000D+05 0.9179994236D-03 0.6605370000D+04 0.7046995575D-02 0.1513260000D+04 0.3594097743D-01 0.4323170000D+03 0.1414609112D+00 0.1421490000D+03 0.4267637320D+00 0.5139830000D+02 0.4979746873D+00 S 3 1.00 0.000000000000 0.5139830000D+02 0.2513549844D+00 0.1991960000D+02 0.6186709616D+00 0.8024740000D+01 0.1884169883D+00 S 1 1.00 0.000000000000 0.2508170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.8715310000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1081880000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4013000000D-01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1460000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.1938540000D+03 0.1018799728D-01 0.4544200000D+02 0.7535997987D-01 0.1418640000D+02 0.3074189179D+00 0.5057510000D+01 0.7175748083D+00 P 2 1.00 0.000000000000 0.1888610000D+01 0.6673390244D+00 0.7226520000D+00 0.3946490144D+00 P 1 1.00 0.000000000000 0.2364170000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.9335800000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3480900000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D-01 0.1000000000D+01 **** There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 56 primitive gaussians, 37 cartesian basis functions 6 alpha electrons 6 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= 35 RedAO= T EigKep= 3.82D-02 NBF= 11 2 2 2 0 6 6 6 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 2 2 0 6 6 6 ExpMin= 1.46D-02 ExpMax= 4.39D+04 ExpMxC= 1.51D+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) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (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=1069146. 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) = -200.093264097 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -46.78953 -3.08850 -1.83350 -1.83350 -1.83350 Alpha occ. eigenvalues -- -0.19451 Alpha virt. eigenvalues -- -0.03392 -0.03392 -0.03392 0.00715 0.02964 Alpha virt. eigenvalues -- 0.02964 0.02964 0.14105 0.14105 0.14105 Alpha virt. eigenvalues -- 0.14105 0.14105 0.16024 0.16152 0.16152 Alpha virt. eigenvalues -- 0.16152 0.63360 0.63360 0.63360 0.75329 Alpha virt. eigenvalues -- 0.75329 0.75329 0.75329 0.75329 2.96314 Alpha virt. eigenvalues -- 5.77919 5.77919 5.77919 102.73055 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -46.78953 -3.08850 -1.83350 -1.83350 -1.83350 1 1 Mg 1S 0.41445 -0.11012 0.00000 0.00000 0.00000 2 2S 0.65009 -0.28448 0.00000 0.00000 0.00000 3 3S 0.00751 0.58662 0.00000 0.00000 0.00000 4 4S -0.00257 0.52744 0.00000 0.00000 0.00000 5 5S 0.00098 0.04736 0.00000 0.00000 0.00000 6 6S -0.00077 -0.03057 0.00000 0.00000 0.00000 7 7S 0.00027 0.01014 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 -0.00287 9 7PY 0.00000 0.00000 -0.00287 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 -0.00287 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.47167 12 8PY 0.00000 0.00000 0.47167 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.47167 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 0.64129 15 9PY 0.00000 0.00000 0.64129 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.64129 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.05280 18 10PY 0.00000 0.00000 0.05280 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.05280 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 -0.01532 21 11PY 0.00000 0.00000 -0.01532 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 -0.01532 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00788 24 12PY 0.00000 0.00000 0.00788 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00788 0.00000 26 13D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- -0.19451 -0.03392 -0.03392 -0.03392 0.00715 1 1 Mg 1S 0.02428 0.00000 0.00000 0.00000 -0.00853 2 2S 0.06571 0.00000 0.00000 0.00000 -0.02331 3 3S -0.17046 0.00000 0.00000 0.00000 0.06290 4 4S -0.24999 0.00000 0.00000 0.00000 0.08619 5 5S 0.67670 0.00000 0.00000 0.00000 -0.20191 6 6S 0.42833 0.00000 0.00000 0.00000 -1.04119 7 7S 0.01512 0.00000 0.00000 0.00000 1.66780 8 7PX 0.00000 0.25196 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.25196 0.00000 10 7PZ 0.00000 0.00000 0.25196 0.00000 0.00000 11 8PX 0.00000 -0.06833 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 -0.06833 0.00000 13 8PZ 0.00000 0.00000 -0.06833 0.00000 0.00000 14 9PX 0.00000 -0.09351 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 -0.09351 0.00000 16 9PZ 0.00000 0.00000 -0.09351 0.00000 0.00000 17 10PX 0.00000 0.11493 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.11493 0.00000 19 10PZ 0.00000 0.00000 0.11493 0.00000 0.00000 20 11PX 0.00000 0.36245 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.36245 0.00000 22 11PZ 0.00000 0.00000 0.36245 0.00000 0.00000 23 12PX 0.00000 0.44927 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.44927 0.00000 25 12PZ 0.00000 0.00000 0.44927 0.00000 0.00000 26 13D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 -0.00000 0.00000 0.00000 0.00000 -0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V Eigenvalues -- 0.02964 0.02964 0.02964 0.14105 0.14105 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 1.54372 0.00000 0.00000 9 7PY 0.00000 1.54372 0.00000 0.00000 0.00000 10 7PZ 1.54372 0.00000 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.04471 0.00000 0.00000 12 8PY 0.00000 0.04471 0.00000 0.00000 0.00000 13 8PZ 0.04471 0.00000 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 0.06502 0.00000 0.00000 15 9PY 0.00000 0.06502 0.00000 0.00000 0.00000 16 9PZ 0.06502 0.00000 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 -0.12870 0.00000 0.00000 18 10PY 0.00000 -0.12870 0.00000 0.00000 0.00000 19 10PZ -0.12870 0.00000 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 -0.07563 0.00000 0.00000 21 11PY 0.00000 -0.07563 0.00000 0.00000 0.00000 22 11PZ -0.07563 0.00000 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 -1.09149 0.00000 0.00000 24 12PY 0.00000 -1.09149 0.00000 0.00000 0.00000 25 12PZ -1.09149 0.00000 0.00000 0.00000 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.04847 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.04847 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.97688 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.97688 0.00000 16 17 18 19 20 (T2G)--V (EG)--V (EG)--V (A1G)--V (T1U)--V Eigenvalues -- 0.14105 0.14105 0.14105 0.16024 0.16152 1 1 Mg 1S 0.00000 0.00000 -0.00000 -0.02234 0.00000 2 2S 0.00000 0.00000 -0.00000 -0.05910 0.00000 3 3S 0.00000 -0.00000 0.00000 0.14011 0.00000 4 4S 0.00000 -0.00000 0.00000 0.33062 0.00000 5 5S 0.00000 0.00000 -0.00000 -2.45356 0.00000 6 6S 0.00000 -0.00000 0.00000 3.44464 0.00000 7 7S 0.00000 0.00000 -0.00000 -1.50779 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 -1.17057 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.08571 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.10253 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 0.02265 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 -1.71351 22 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 2.47552 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 13D 0 0.00000 -0.00672 0.04800 -0.00000 0.00000 27 13D+1 0.04847 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.04800 0.00672 -0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 -0.13544 0.96744 -0.00000 0.00000 32 14D+1 0.97688 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.96744 0.13544 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (T1U)--V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- 0.16152 0.16152 0.63360 0.63360 0.63360 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PX 0.00000 -1.17057 0.00000 0.00000 0.56238 9 7PY 0.00000 0.00000 0.00000 0.56238 0.00000 10 7PZ -1.17057 0.00000 0.56238 0.00000 0.00000 11 8PX 0.00000 0.08571 0.00000 0.00000 0.18444 12 8PY 0.00000 0.00000 0.00000 0.18444 0.00000 13 8PZ 0.08571 0.00000 0.18444 0.00000 0.00000 14 9PX 0.00000 0.10253 0.00000 0.00000 0.33104 15 9PY 0.00000 0.00000 0.00000 0.33104 0.00000 16 9PZ 0.10253 0.00000 0.33104 0.00000 0.00000 17 10PX 0.00000 0.02265 0.00000 0.00000 -2.08852 18 10PY 0.00000 0.00000 0.00000 -2.08852 0.00000 19 10PZ 0.02265 0.00000 -2.08852 0.00000 0.00000 20 11PX 0.00000 -1.71351 0.00000 0.00000 2.55657 21 11PY 0.00000 0.00000 0.00000 2.55657 0.00000 22 11PZ -1.71351 0.00000 2.55657 0.00000 0.00000 23 12PX 0.00000 2.47552 0.00000 0.00000 -1.56078 24 12PY 0.00000 0.00000 0.00000 -1.56078 0.00000 25 12PZ 2.47552 0.00000 -1.56078 0.00000 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (T2G)--V (T2G)--V (T2G)--V (EG)--V (EG)--V Eigenvalues -- 0.75329 0.75329 0.75329 0.75329 0.75329 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 3 3S 0.00000 0.00000 0.00000 -0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 -0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 -0.00000 -0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 13D 0 0.00000 0.00000 0.00000 1.09443 0.25543 27 13D+1 1.12384 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 1.12384 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 -0.25543 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0.00000 Gross orbital populations: 1 1 1 Mg 1S 0.77991 2 2S 1.19577 3 3S 1.04750 4 4S 0.94488 5 5S 1.23188 6 6S 0.77723 7 7S 0.02282 8 7PX -0.00013 9 7PY -0.00013 10 7PZ -0.00013 11 8PX 0.78012 12 8PY 0.78012 13 8PZ 0.78012 14 9PX 1.18278 15 9PY 1.18278 16 9PZ 1.18278 17 10PX 0.04165 18 10PY 0.04165 19 10PZ 0.04165 20 11PX -0.00539 21 11PY -0.00539 22 11PZ -0.00539 23 12PX 0.00098 24 12PY 0.00098 25 12PZ 0.00098 26 13D 0 0.00000 27 13D+1 0.00000 28 13D-1 0.00000 29 13D+2 0.00000 30 13D-2 0.00000 31 14D 0 0.00000 32 14D+1 0.00000 33 14D-1 0.00000 34 14D+2 0.00000 35 14D-2 0.00000 Condensed to atoms (all electrons): 1 1 Mg 12.000000 Mulliken charges: 1 1 Mg 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.000000 Electronic spatial extent (au): = 28.1670 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= -12.6285 YY= -12.6285 ZZ= -12.6285 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= -37.0918 YYYY= -37.0918 ZZZZ= -37.0918 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -12.3639 XXZZ= -12.3639 YYZZ= -12.3639 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-4.791234090272D+02 KE= 1.995665158143D+02 Symmetry AG KE= 1.528268821472D+02 Symmetry B1G KE= 5.394182215088D-61 Symmetry B2G KE= 4.006552675562D-61 Symmetry B3G KE= 6.013871675727D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.557987788905D+01 Symmetry B2U KE= 1.557987788905D+01 Symmetry B3U KE= 1.557987788905D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -46.789534 67.172945 2 (A1G)--O -3.088504 8.588743 3 (T1U)--O -1.833496 7.789939 4 (T1U)--O -1.833496 7.789939 5 (T1U)--O -1.833496 7.789939 6 (A1G)--O -0.194509 0.651754 7 (T1U)--V -0.033917 0.274808 8 (T1U)--V -0.033917 0.274808 9 (T1U)--V -0.033917 0.274808 10 (A1G)--V 0.007151 0.120531 11 (T1U)--V 0.029635 0.151896 12 (T1U)--V 0.029635 0.151896 13 (T1U)--V 0.029635 0.151896 14 (T2G)--V 0.141049 0.316376 15 (T2G)--V 0.141049 0.316376 16 (T2G)--V 0.141049 0.316376 17 (EG)--V 0.141049 0.316376 18 (EG)--V 0.141049 0.316376 19 (A1G)--V 0.160239 0.748925 20 (T1U)--V 0.161520 0.523867 21 (T1U)--V 0.161520 0.523867 22 (T1U)--V 0.161520 0.523867 23 (T1U)--V 0.633604 2.033584 24 (T1U)--V 0.633604 2.033584 25 (T1U)--V 0.633604 2.033584 26 (T2G)--V 0.753285 1.361157 27 (T2G)--V 0.753285 1.361157 28 (T2G)--V 0.753285 1.361157 29 (EG)--V 0.753285 1.361157 30 (EG)--V 0.753285 1.361157 31 (A1G)--V 2.963141 12.472923 32 (T1U)--V 5.779187 19.772458 33 (T1U)--V 5.779187 19.772458 34 (T1U)--V 5.779187 19.772458 35 (A1G)--V 102.730555 268.809207 Total kinetic energy from orbitals= 1.995665158143D+02 ******************************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: Mg Storage needed: 4025 in NPA, 6477 in NBO ( 104857591 available) GSVD: LWork= -689 too small for GESVD, short by 4256 words or 4256 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mg 1 S Cor( 1S) 2.00000 -34.28131 2 Mg 1 S Cor( 2S) 2.00000 -11.63938 3 Mg 1 S Val( 3S) 2.00000 -4.15185 4 Mg 1 S Ryd( 6S) 0.00000 17.03714 5 Mg 1 S Ryd( 4S) 0.00000 0.10354 6 Mg 1 S Ryd( 7S) 0.00000 88.48780 7 Mg 1 S Ryd( 5S) 0.00000 0.23261 8 Mg 1 px Cor( 2p) 2.00000 -1.83350 9 Mg 1 px Ryd( 6p) 0.00000 3.06891 10 Mg 1 px Ryd( 4p) 0.00000 0.01528 11 Mg 1 px Ryd( 3p) 0.00000 0.00455 12 Mg 1 px Ryd( 5p) 0.00000 0.17708 13 Mg 1 px Ryd( 7p) 0.00000 3.30422 14 Mg 1 py Cor( 2p) 2.00000 -1.83350 15 Mg 1 py Ryd( 6p) 0.00000 3.06891 16 Mg 1 py Ryd( 4p) 0.00000 0.01528 17 Mg 1 py Ryd( 3p) 0.00000 0.00455 18 Mg 1 py Ryd( 5p) 0.00000 0.17708 19 Mg 1 py Ryd( 7p) 0.00000 3.30422 20 Mg 1 pz Cor( 2p) 2.00000 -1.83350 21 Mg 1 pz Ryd( 6p) 0.00000 3.06891 22 Mg 1 pz Ryd( 4p) 0.00000 0.01528 23 Mg 1 pz Ryd( 3p) 0.00000 0.00455 24 Mg 1 pz Ryd( 5p) 0.00000 0.17708 25 Mg 1 pz Ryd( 7p) 0.00000 3.30422 26 Mg 1 dxy Ryd( 3d) 0.00000 0.25277 27 Mg 1 dxy Ryd( 4d) 0.00000 0.64156 28 Mg 1 dxz Ryd( 3d) 0.00000 0.25277 29 Mg 1 dxz Ryd( 4d) 0.00000 0.64156 30 Mg 1 dyz Ryd( 3d) 0.00000 0.25277 31 Mg 1 dyz Ryd( 4d) 0.00000 0.64156 32 Mg 1 dx2y2 Ryd( 3d) 0.00000 0.25277 33 Mg 1 dx2y2 Ryd( 4d) 0.00000 0.64156 34 Mg 1 dz2 Ryd( 3d) 0.00000 0.25277 35 Mg 1 dz2 Ryd( 4d) 0.00000 0.64156 WARNING: Population inversion found on atom Mg 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mg 1 0.00000 10.00000 2.00000 0.00000 12.00000 ======================================================================= * Total * 0.00000 10.00000 2.00000 0.00000 12.00000 Natural Population -------------------------------------------------------- Core 10.00000 (100.0000% of 10) Valence 2.00000 (100.0000% of 2) Natural Minimal Basis 12.00000 (100.0000% of 12) Natural Rydberg Basis 0.00000 ( 0.0000% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mg 1 [core]3S( 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 12.00000 0.00000 5 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.00000 (100.000% of 10) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 12.00000 (100.000% of 12) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 12) Rydberg non-Lewis 0.00000 ( 0.000% of 12) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Mg 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 2. (2.00000) CR ( 2)Mg 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 3. (2.00000) CR ( 3)Mg 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 4)Mg 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 5)Mg 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 6. (2.00000) LP ( 1)Mg 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 7. (0.00000) RY*( 1)Mg 1 s(100.00%) 8. (0.00000) RY*( 2)Mg 1 s(100.00%) 9. (0.00000) RY*( 3)Mg 1 s(100.00%) 10. (0.00000) RY*( 4)Mg 1 s(100.00%) 11. (0.00000) RY*( 5)Mg 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 6)Mg 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 7)Mg 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 8)Mg 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 9)Mg 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(10)Mg 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(11)Mg 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(12)Mg 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(13)Mg 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(14)Mg 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(15)Mg 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(16)Mg 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(17)Mg 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(18)Mg 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(19)Mg 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(20)Mg 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(21)Mg 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(22)Mg 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(23)Mg 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(24)Mg 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(25)Mg 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(26)Mg 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(27)Mg 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(28)Mg 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(29)Mg 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 (Mg) 1. CR ( 1)Mg 1 2.00000 -34.28131 2. CR ( 2)Mg 1 2.00000 -11.63938 3. CR ( 3)Mg 1 2.00000 -1.83350 4. CR ( 4)Mg 1 2.00000 -1.83350 5. CR ( 5)Mg 1 2.00000 -1.83350 6. LP ( 1)Mg 1 2.00000 -4.15185 7. RY*( 1)Mg 1 0.00000 17.03714 8. RY*( 2)Mg 1 0.00000 0.10354 9. RY*( 3)Mg 1 0.00000 88.48780 10. RY*( 4)Mg 1 0.00000 0.23261 11. RY*( 5)Mg 1 0.00000 3.06891 12. RY*( 6)Mg 1 0.00000 0.01528 13. RY*( 7)Mg 1 0.00000 0.00455 14. RY*( 8)Mg 1 0.00000 0.17708 15. RY*( 9)Mg 1 0.00000 3.30422 16. RY*( 10)Mg 1 0.00000 3.06891 17. RY*( 11)Mg 1 0.00000 0.01528 18. RY*( 12)Mg 1 0.00000 0.00455 19. RY*( 13)Mg 1 0.00000 0.17708 20. RY*( 14)Mg 1 0.00000 3.30422 21. RY*( 15)Mg 1 0.00000 3.06891 22. RY*( 16)Mg 1 0.00000 0.01528 23. RY*( 17)Mg 1 0.00000 0.00455 24. RY*( 18)Mg 1 0.00000 0.17708 25. RY*( 19)Mg 1 0.00000 3.30422 26. RY*( 20)Mg 1 0.00000 0.25277 27. RY*( 21)Mg 1 0.00000 0.64156 28. RY*( 22)Mg 1 0.00000 0.25277 29. RY*( 23)Mg 1 0.00000 0.64156 30. RY*( 24)Mg 1 0.00000 0.25277 31. RY*( 25)Mg 1 0.00000 0.64156 32. RY*( 26)Mg 1 0.00000 0.25277 33. RY*( 27)Mg 1 0.00000 0.64156 34. RY*( 28)Mg 1 0.00000 0.25277 35. RY*( 29)Mg 1 0.00000 0.64156 ------------------------------- Total Lewis 12.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Mg1\BESSELMAN\18-Mar-2023 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Mg\\0,1\Mg\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-200.0932641 \RMSD=2.404e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O( Mg1)]\\@ The archive entry for this job was punched. ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 15:52:03 2023.