Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147225/Gau-2818975.inp" -scrdir="/scratch/webmo-1704971/147225/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2818976. 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 29-Aug-2024 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO7Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -- HF -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H F 1 B1 Variables: B1 0.93366 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 0.933658 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.840292 2 9 0 0.000000 0.000000 0.093366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 605.7654917 605.7654917 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1010058268 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 17 RedAO= T EigKep= 1.24D-02 NBF= 10 1 3 3 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=875878. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -100.420171636 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.66351 -1.16755 -0.51915 -0.37625 -0.37625 Alpha virt. eigenvalues -- 0.06170 0.80725 1.09433 1.17890 1.17890 Alpha virt. eigenvalues -- 1.44776 1.80149 1.80149 1.87015 1.87015 Alpha virt. eigenvalues -- 2.60667 3.67018 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.66351 -1.16755 -0.51915 -0.37625 -0.37625 1 1 H 1S 0.00065 0.12638 -0.26819 0.00000 0.00000 2 2S -0.00087 0.01027 -0.15255 0.00000 0.00000 3 2 F 1S 0.99302 -0.22560 -0.07469 0.00000 0.00000 4 2S 0.01967 0.50623 0.11754 0.00000 0.00000 5 2PX 0.00000 0.00000 0.00000 0.00000 0.66303 6 2PY 0.00000 0.00000 0.00000 0.66303 0.00000 7 2PZ -0.00082 -0.10047 0.55275 0.00000 0.00000 8 3S 0.01489 0.46919 0.35893 0.00000 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 0.48688 10 3PY 0.00000 0.00000 0.00000 0.48688 0.00000 11 3PZ 0.00029 -0.05194 0.33526 0.00000 0.00000 12 4XX -0.00791 0.00733 -0.01363 0.00000 0.00000 13 4YY -0.00791 0.00733 -0.01363 0.00000 0.00000 14 4ZZ -0.00817 0.03818 -0.05729 0.00000 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02895 17 4YZ 0.00000 0.00000 0.00000 -0.02895 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.06170 0.80725 1.09433 1.17890 1.17890 1 1 H 1S 0.17642 1.19154 0.23239 0.00000 0.00000 2 2S 1.29654 -0.89893 -0.54683 0.00000 0.00000 3 2 F 1S 0.07872 0.02504 -0.08793 0.00000 0.00000 4 2S -0.05021 -0.09259 -1.67964 0.00000 0.00000 5 2PX 0.00000 0.00000 0.00000 0.00000 -0.94453 6 2PY 0.00000 0.00000 0.00000 -0.94453 0.00000 7 2PZ 0.32476 0.42692 -0.49653 0.00000 0.00000 8 3S -0.86687 0.08291 3.39499 0.00000 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 1.04457 10 3PY 0.00000 0.00000 0.00000 1.04457 0.00000 11 3PZ 0.44780 0.09646 0.51100 0.00000 0.00000 12 4XX 0.06395 -0.08132 -0.77109 0.00000 0.00000 13 4YY 0.06395 -0.08132 -0.77109 0.00000 0.00000 14 4ZZ 0.03939 0.17177 -0.74239 0.00000 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 -0.04908 17 4YZ 0.00000 0.00000 0.00000 -0.04908 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 1.44776 1.80149 1.80149 1.87015 1.87015 1 1 H 1S -0.31434 0.00000 0.00000 0.00000 -0.00000 2 2S -0.82618 0.00000 0.00000 0.00000 0.00000 3 2 F 1S -0.07992 0.00000 0.00000 0.00000 -0.00000 4 2S -1.33093 0.00000 0.00000 0.00000 0.00000 5 2PX 0.00000 -0.02721 0.00000 0.00000 0.00000 6 2PY 0.00000 0.00000 -0.02721 0.00000 0.00000 7 2PZ 0.70493 0.00000 0.00000 0.00000 -0.00000 8 3S 2.94313 0.00000 0.00000 0.00000 -0.00000 9 3PX 0.00000 0.06547 0.00000 0.00000 0.00000 10 3PY 0.00000 0.00000 0.06547 0.00000 0.00000 11 3PZ -1.25788 0.00000 0.00000 0.00000 0.00000 12 4XX -0.39563 0.00000 0.00000 0.00000 0.86603 13 4YY -0.39563 0.00000 0.00000 0.00000 -0.86603 14 4ZZ -0.78189 0.00000 0.00000 0.00000 0.00000 15 4XY 0.00000 0.00000 0.00000 1.00000 0.00000 16 4XZ 0.00000 0.99838 0.00000 0.00000 0.00000 17 4YZ 0.00000 0.00000 0.99838 0.00000 0.00000 16 17 V V Eigenvalues -- 2.60667 3.67018 1 1 H 1S 1.42116 0.04482 2 2S -0.02947 -0.65397 3 2 F 1S 0.03648 -0.56651 4 2S 0.57341 -1.06104 5 2PX 0.00000 0.00000 6 2PY 0.00000 0.00000 7 2PZ -0.20745 0.13325 8 3S -1.34716 5.87562 9 3PX 0.00000 0.00000 10 3PY 0.00000 0.00000 11 3PZ 0.99041 -0.35061 12 4XX 0.74267 -2.23901 13 4YY 0.74267 -2.23901 14 4ZZ -1.06865 -2.13038 15 4XY 0.00000 0.00000 16 4XZ 0.00000 0.00000 17 4YZ 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.17580 2 2S 0.08442 0.04676 3 2 F 1S -0.01566 0.01642 2.08515 4 2S 0.06493 -0.02549 -0.20691 0.54094 5 2PX 0.00000 0.00000 0.00000 0.00000 0.87921 6 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PZ -0.32188 -0.17071 -0.03887 0.02818 0.00000 8 3S -0.07391 -0.09990 -0.23575 0.56000 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 0.64563 10 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 3PZ -0.19295 -0.10336 -0.02607 0.02624 0.00000 12 4XX 0.00915 0.00432 -0.01699 0.00391 0.00000 13 4YY 0.00915 0.00432 -0.01699 0.00391 0.00000 14 4ZZ 0.04037 0.01828 -0.02489 0.02487 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03838 17 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2PY 0.87921 7 2PZ 0.00000 0.63126 8 3S 0.00000 0.30249 0.69839 9 3PX 0.00000 0.00000 0.00000 0.47411 10 3PY 0.64563 0.00000 0.00000 0.00000 0.47411 11 3PZ 0.00000 0.38106 0.19194 0.00000 0.00000 12 4XX 0.00000 -0.01653 -0.00314 0.00000 0.00000 13 4YY 0.00000 -0.01653 -0.00314 0.00000 0.00000 14 4ZZ 0.00000 -0.07100 -0.00554 0.00000 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 -0.02819 0.00000 17 4YZ -0.03838 0.00000 0.00000 0.00000 -0.02819 11 12 13 14 15 11 3PZ 0.23019 12 4XX -0.00990 0.00060 13 4YY -0.00990 0.00060 0.00060 14 4ZZ -0.04239 0.00225 0.00225 0.00961 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 4XZ 0.00168 17 4YZ 0.00000 0.00168 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.17580 2 2S 0.05557 0.04676 3 2 F 1S -0.00050 0.00097 2.08515 4 2S 0.01405 -0.00833 -0.05055 0.54094 5 2PX 0.00000 0.00000 0.00000 0.00000 0.87921 6 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PZ 0.07466 0.01879 0.00000 0.00000 0.00000 8 3S -0.03101 -0.06291 -0.04046 0.42757 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 0.32250 10 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 3PZ 0.11422 0.04268 0.00000 0.00000 0.00000 12 4XX 0.00162 0.00177 -0.00039 0.00175 0.00000 13 4YY 0.00162 0.00177 -0.00039 0.00175 0.00000 14 4ZZ 0.02314 0.00873 -0.00058 0.01113 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2PY 0.87921 7 2PZ 0.00000 0.63126 8 3S 0.00000 0.00000 0.69839 9 3PX 0.00000 0.00000 0.00000 0.47411 10 3PY 0.32250 0.00000 0.00000 0.00000 0.47411 11 3PZ 0.00000 0.19035 0.00000 0.00000 0.00000 12 4XX 0.00000 0.00000 -0.00222 0.00000 0.00000 13 4YY 0.00000 0.00000 -0.00222 0.00000 0.00000 14 4ZZ 0.00000 0.00000 -0.00393 0.00000 0.00000 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3PZ 0.23019 12 4XX 0.00000 0.00060 13 4YY 0.00000 0.00020 0.00060 14 4ZZ 0.00000 0.00075 0.00075 0.00961 15 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 4XZ 0.00168 17 4YZ 0.00000 0.00168 Gross orbital populations: 1 1 1 H 1S 0.42919 2 2S 0.10579 3 2 F 1S 1.99325 4 2S 0.93829 5 2PX 1.20171 6 2PY 1.20171 7 2PZ 0.91506 8 3S 0.98321 9 3PX 0.79661 10 3PY 0.79661 11 3PZ 0.57744 12 4XX 0.00408 13 4YY 0.00408 14 4ZZ 0.04961 15 4XY 0.00000 16 4XZ 0.00168 17 4YZ 0.00168 Condensed to atoms (all electrons): 1 2 1 H 0.333702 0.201278 2 F 0.201278 9.263742 Mulliken charges: 1 1 H 0.465020 2 F -0.465020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F 0.000000 Electronic spatial extent (au): = 13.3768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8593 Tot= 1.8593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3998 YY= -5.3998 ZZ= -3.4243 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6585 YY= -0.6585 ZZ= 1.3170 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6620 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1238 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1238 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.9176 YYYY= -2.9176 ZZZZ= -3.0642 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9725 XXZZ= -1.2231 YYZZ= -1.2231 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.101005826845D+00 E-N=-2.503817015459D+02 KE= 9.983381340847D+01 Symmetry A1 KE= 8.706157447570D+01 Symmetry A2 KE= 1.272612025495D-51 Symmetry B1 KE= 6.386119466383D+00 Symmetry B2 KE= 6.386119466383D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.663511 37.084452 2 O -1.167549 3.680523 3 O -0.519152 2.765812 4 O -0.376247 3.193060 5 O -0.376247 3.193060 6 V 0.061698 1.403619 7 V 0.807251 2.937565 8 V 1.094332 2.972614 9 V 1.178895 4.653536 10 V 1.178895 4.653536 11 V 1.447756 3.786445 12 V 1.801492 2.796400 13 V 1.801492 2.796400 14 V 1.870146 2.800000 15 V 1.870146 2.800000 16 V 2.606669 3.972976 17 V 3.670181 10.910909 Total kinetic energy from orbitals= 9.983381340847D+01 Running external command "gaunbo7 R" input file "/scratch/webmo-1704971/147225/Gau-2818976.EIn" output file "/scratch/webmo-1704971/147225/Gau-2818976.EOu" message file "/scratch/webmo-1704971/147225/Gau-2818976.EMs" fchk file "/scratch/webmo-1704971/147225/Gau-2818976.EFC" mat. el file "/scratch/webmo-1704971/147225/Gau-2818976.EUF" Writing WrtUnf unformatted file "/scratch/webmo-1704971/147225/Gau-2818976.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 6 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 6 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 6 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 15 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 15 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 15 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 18 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 2 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 2 to matrix element file. Write BOND TYPES from file 0 offset 0 length 2 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 2 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 2 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 2 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 2 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 2 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 8 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 2 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 2 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 2 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 2 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 2 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 2 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 2 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 6 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 6 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 153 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 153 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 153 length 153 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 153 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 289 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 459 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 17 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 289 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 153 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 153 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 153 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 153 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: HF NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 H 1 s Val( 1s) 0.46322 0.11106 2 H 1 s Ryd( 2s) 0.00097 0.60061 3 F 2 s Cor( 1s) 2.00000 -24.66349 4 F 2 s Val( 2s) 1.91497 -1.05185 5 F 2 s Ryd( 3s) 0.00218 1.29999 6 F 2 s Ryd( 4s) 0.00000 3.64342 7 F 2 px Val( 2p) 1.99822 -0.37435 8 F 2 px Ryd( 3p) 0.00011 1.18032 9 F 2 py Val( 2p) 1.99822 -0.37435 10 F 2 py Ryd( 3p) 0.00011 1.18032 11 F 2 pz Val( 2p) 1.61467 -0.36887 12 F 2 pz Ryd( 3p) 0.00060 1.39252 13 F 2 dxy Ryd( 3d) 0.00000 1.87015 14 F 2 dxz Ryd( 3d) 0.00168 1.79817 15 F 2 dyz Ryd( 3d) 0.00168 1.79817 16 F 2 dx2y2 Ryd( 3d) 0.00000 1.87015 17 F 2 dz2 Ryd( 3d) 0.00340 2.37428 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- H 1 0.53581 0.00000 0.46322 0.00097 0.46419 F 2 -0.53581 2.00000 7.52607 0.00975 9.53581 ==================================================================== * Total * 0.00000 2.00000 7.98929 0.01071 10.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 7.98929 ( 99.8661% of 8) Natural Minimal Basis 9.98929 ( 99.8929% of 10) Natural Rydberg Basis 0.01071 ( 0.1071% of 10) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1s( 0.46) F 2 [core]2s( 1.91)2p( 5.61)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 9.99903 0.00097 1 1 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 7.99903 ( 99.988% of 8) ================== ============================= Total Lewis 9.99903 ( 99.990% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00097 ( 0.010% of 10) ================== ============================= Total non-Lewis 0.00097 ( 0.010% of 10) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) LP ( 1) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0289 0.0000 0.0000 0.0000 3. (2.00000) LP ( 2) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0074 0.0000 0.0000 0.0000 0.0000 -0.0289 0.0000 0.0000 4. (1.99903) LP ( 3) F 2 s( 81.95%)p 0.22( 18.05%)d 0.00( 0.00%) 0.0000 0.9052 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.4248 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0020 5. (2.00000) BD ( 1) H 1- F 2 ( 23.16%) 0.4813* H 1 s(100.00%) 1.0000 0.0000 ( 76.84%) 0.8766* F 2 s( 18.15%)p 4.50( 81.63%)d 0.01( 0.22%) 0.0000 0.4245 -0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9033 0.0195 0.0000 0.0000 0.0000 0.0000 0.0469 ---------------- non-Lewis ---------------------------------------------------- 6. (0.00000) BD*( 1) H 1- F 2 ( 76.84%) 0.8766* H 1 s(100.00%) ( 23.16%) -0.4813* F 2 s( 18.15%)p 4.50( 81.63%)d 0.01( 0.22%) 7. (0.00097) RY ( 1) H 1 s(100.00%) 0.0000 1.0000 8. (0.00000) RY ( 1) F 2 s( 75.71%)p 0.32( 24.29%)d 0.00( 0.00%) 9. (0.00000) RY ( 2) F 2 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 10. (0.00000) RY ( 3) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY ( 4) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY ( 5) F 2 s( 23.65%)p 3.13( 74.10%)d 0.09( 2.24%) 13. (0.00000) RY ( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY ( 7) F 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 15. (0.00000) RY ( 8) F 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 16. (0.00000) RY ( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY (10) F 2 s( 0.58%)p 3.27( 1.89%)d99.99( 97.53%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 2. LP ( 1) F 2 -- -- 90.2 180.0 -- -- -- -- 3. LP ( 2) F 2 -- -- 90.2 90.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 3) F 2 7. RY ( 1) H 1 0.92 1.52 0.033 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (HF) ------ Lewis -------------------------------------- 1. CR ( 1) F 2 2.00000 -24.66349 2. LP ( 1) F 2 2.00000 -0.37625 3. LP ( 2) F 2 2.00000 -0.37625 4. LP ( 3) F 2 1.99903 -0.91661 7(v) 5. BD ( 1) H 1- F 2 2.00000 -0.76937 ------ non-Lewis ---------------------------------- 6. BD*( 1) H 1- F 2 0.00000 0.37644 7. RY ( 1) H 1 0.00097 0.60061 8. RY ( 1) F 2 0.00000 2.12388 9. RY ( 2) F 2 0.00000 2.93677 10. RY ( 3) F 2 0.00000 1.18041 11. RY ( 4) F 2 0.00000 1.18041 12. RY ( 5) F 2 0.00000 1.33128 13. RY ( 6) F 2 0.00000 1.87015 14. RY ( 7) F 2 0.00000 1.79998 15. RY ( 8) F 2 0.00000 1.79998 16. RY ( 9) F 2 0.00000 1.87015 17. RY (10) F 2 0.00000 2.31816 ------------------------------- Total Lewis 9.99903 ( 99.9903%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00097 ( 0.0097%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 0.99999999999999 kcal/mol Maximum search cycles: 3 Civ symmetry, 8 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.01075910 1 1 0 0 0 1.000 1.000 QPNRT(1/1): D(0)=0.01075910; D(w)=0.01075910; dbmax=1.000; dbrms=1.000 Timing(sec): search=0.00; Gram matrix=0.00; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. H 0 1 2. F 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 100.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. H t 0.0000 1.0000 c --- 0.4632 i --- 0.5368 2. F t 1.0000 3.0000 c 0.4632 --- i 0.5368 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. H 1.0000 0.4632 0.5368 2.0000 2. F 1.0000 0.4632 0.5368 8.0000 $NRTSTR STR ! Wgt=100.00%; rhoNL=0.00097; D(0)=0.01076 LONE 2 3 END BOND S 1 2 END END $END NBO analysis completed in 0.15 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 50571077 words (385.83 MB) Maximum scratch memory used by G16NBO was 8594 words (0.07 MB) Opening RunExU unformatted file "/scratch/webmo-1704971/147225/Gau-2818976.EUF" Read unf file /scratch/webmo-1704971/147225/Gau-2818976.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title HF NAtoms= 2 NBasis= 17 NBsUse= 17 ICharg= 0 Multip= 1 NE= 10 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 NRI=1 N= 2 Recovered energy= -100.420171636 dipole= 0.000000000000 0.000000000000 -0.731497772938 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\F1H1\JCCOOPER5\29-Aug-2024\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO7Read) Geom=Connectivity\\HF \\0,1\H\F,1,0.933658\\Version=ES64L-G16RevC.01\State=1-SG\HF=-100.4201 716\RMSD=2.024e-09\Dipole=0.,0.,-0.7314978\Quadrupole=-0.4895815,-0.48 95815,0.979163,0.,0.,0.\PG=C*V [C*(H1F1)]\\@ The archive entry for this job was punched. ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 0 minutes 1.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 29 20:50:26 2024.