Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385858/Gau-950065.inp" -scrdir="/scratch/webmo-1704971/385858/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 950066. 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 17-Jun-2026 ****************************************** ---------------------------------------------------------------------- #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; -- HF -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H F 1 B1 Variables: B1 0.92403 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 0.924034 --------------------------------------------------------------------- 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 -0.831631 2 9 0 0.000000 0.000000 0.092403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 618.4495419 618.4495419 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1541338287 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= 33 RedAO= T EigKep= 7.07D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+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) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1024402. 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) = -100.483153793 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.68054 -1.20967 -0.56023 -0.42344 -0.42344 Alpha virt. eigenvalues -- 0.00217 0.18518 0.19407 0.19407 0.29694 Alpha virt. eigenvalues -- 0.37867 1.21267 1.21267 1.24507 1.33650 Alpha virt. eigenvalues -- 1.33650 1.66953 1.79026 1.99019 1.99019 Alpha virt. eigenvalues -- 2.33056 2.43552 2.43552 3.49105 6.23058 Alpha virt. eigenvalues -- 6.23058 6.69599 9.02525 9.02525 9.15879 Alpha virt. eigenvalues -- 9.15879 9.54000 66.71034 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.68054 -1.20967 -0.56023 -0.42344 -0.42344 1 1 H 1S 0.00009 0.09884 -0.17180 0.00000 0.00000 2 2S 0.00110 0.05544 -0.22684 0.00000 0.00000 3 3S -0.00313 0.03479 -0.07173 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.03127 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.03127 6 4PZ -0.00013 0.02660 -0.03419 0.00000 0.00000 7 2 F 1S 0.54769 -0.12346 -0.03523 0.00000 0.00000 8 2S 0.47196 -0.19976 -0.05785 0.00000 0.00000 9 2PX 0.00000 0.00000 0.00000 0.31756 0.00000 10 2PY 0.00000 0.00000 0.00000 0.00000 0.31756 11 2PZ -0.00091 -0.04391 0.26971 0.00000 0.00000 12 3S 0.01180 0.59673 0.18026 0.00000 0.00000 13 3PX 0.00000 0.00000 0.00000 0.45506 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.45506 15 3PZ 0.00004 -0.06825 0.38410 0.00000 0.00000 16 4S -0.00627 0.43456 0.23521 0.00000 0.00000 17 4PX 0.00000 0.00000 0.00000 0.39092 0.00000 18 4PY 0.00000 0.00000 0.00000 0.00000 0.39092 19 4PZ 0.00073 -0.03392 0.25978 0.00000 0.00000 20 5S 0.00472 -0.03285 0.06940 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.08705 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.08705 23 5PZ -0.00136 0.01546 0.02190 0.00000 0.00000 24 6D 0 0.00014 0.00332 -0.00649 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.00282 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00282 27 6D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 7D 0 -0.00018 0.00989 -0.01346 0.00000 0.00000 30 7D+1 0.00000 0.00000 0.00000 -0.01714 0.00000 31 7D-1 0.00000 0.00000 0.00000 0.00000 -0.01714 32 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 33 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.00217 0.18518 0.19407 0.19407 0.29694 1 1 H 1S 0.07854 -0.01433 0.00000 0.00000 -0.01370 2 2S 0.00047 -0.14831 0.00000 0.00000 -0.29013 3 3S 2.25867 -0.55888 0.00000 0.00000 -4.33032 4 4PX 0.00000 0.00000 0.02503 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.02503 0.00000 6 4PZ -0.07175 -0.00410 0.00000 0.00000 0.04871 7 2 F 1S 0.02953 0.02582 0.00000 0.00000 0.01701 8 2S 0.04926 0.04145 0.00000 0.00000 0.02603 9 2PX 0.00000 0.00000 -0.13581 0.00000 0.00000 10 2PY 0.00000 0.00000 0.00000 -0.13581 0.00000 11 2PZ 0.11680 -0.10396 0.00000 0.00000 0.04155 12 3S -0.17207 -0.10572 0.00000 0.00000 -0.02570 13 3PX 0.00000 0.00000 -0.13986 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 -0.13986 0.00000 15 3PZ 0.16805 -0.10545 0.00000 0.00000 0.04751 16 4S -0.22247 -0.61873 0.00000 0.00000 -0.91788 17 4PX 0.00000 0.00000 -0.49299 0.00000 0.00000 18 4PY 0.00000 0.00000 0.00000 -0.49299 0.00000 19 4PZ 0.10105 -0.42714 0.00000 0.00000 0.26068 20 5S -1.15548 1.57320 0.00000 0.00000 4.85846 21 5PX 0.00000 0.00000 1.23784 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 1.23784 0.00000 23 5PZ 0.62556 0.64339 0.00000 0.00000 -2.78509 24 6D 0 -0.00087 -0.00152 0.00000 0.00000 -0.00451 25 6D+1 0.00000 0.00000 0.00070 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00070 0.00000 27 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 7D 0 0.01914 0.01368 0.00000 0.00000 -0.03757 30 7D+1 0.00000 0.00000 0.00718 0.00000 0.00000 31 7D-1 0.00000 0.00000 0.00000 0.00718 0.00000 32 7D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 33 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.37867 1.21267 1.21267 1.24507 1.33650 1 1 H 1S -0.18181 0.00000 0.00000 -0.00728 0.00000 2 2S -2.11736 0.00000 0.00000 1.82686 0.00000 3 3S 2.85306 0.00000 0.00000 -1.83961 0.00000 4 4PX 0.00000 0.00000 0.46710 0.00000 0.00000 5 4PY 0.00000 0.46710 0.00000 0.00000 -0.79459 6 4PZ -0.07827 0.00000 0.00000 0.52094 0.00000 7 2 F 1S -0.02867 0.00000 0.00000 0.01874 0.00000 8 2S -0.04736 0.00000 0.00000 0.03272 0.00000 9 2PX 0.00000 0.00000 -0.24111 0.00000 0.00000 10 2PY 0.00000 -0.24111 0.00000 0.00000 -0.12051 11 2PZ -0.15134 0.00000 0.00000 -0.24448 0.00000 12 3S 0.12359 0.00000 0.00000 -0.08364 0.00000 13 3PX 0.00000 0.00000 -0.68491 0.00000 0.00000 14 3PY 0.00000 -0.68491 0.00000 0.00000 -0.42393 15 3PZ -0.23763 0.00000 0.00000 -0.66185 0.00000 16 4S 0.96256 0.00000 0.00000 -1.15037 0.00000 17 4PX 0.00000 0.00000 1.19839 0.00000 0.00000 18 4PY 0.00000 1.19839 0.00000 0.00000 1.19183 19 4PZ -0.81928 0.00000 0.00000 2.58855 0.00000 20 5S -1.87075 0.00000 0.00000 1.36945 0.00000 21 5PX 0.00000 0.00000 -0.69394 0.00000 0.00000 22 5PY 0.00000 -0.69394 0.00000 0.00000 -0.41970 23 5PZ 0.72543 0.00000 0.00000 -1.49543 0.00000 24 6D 0 -0.01445 0.00000 0.00000 0.02503 0.00000 25 6D+1 0.00000 0.00000 -0.00402 0.00000 0.00000 26 6D-1 0.00000 -0.00402 0.00000 0.00000 0.01617 27 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 7D 0 0.04129 0.00000 0.00000 -0.13860 0.00000 30 7D+1 0.00000 0.00000 -0.12357 0.00000 0.00000 31 7D-1 0.00000 -0.12357 0.00000 0.00000 0.23345 32 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 33 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.33650 1.66953 1.79026 1.99019 1.99019 1 1 H 1S 0.00000 -0.03672 -0.97930 0.00000 -0.00000 2 2S 0.00000 -1.31382 2.49673 0.00000 0.00000 3 3S 0.00000 2.25035 -1.11262 0.00000 -0.00000 4 4PX -0.79459 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 -0.41425 0.09410 0.00000 -0.00000 7 2 F 1S 0.00000 0.11617 -0.02502 0.00000 -0.00000 8 2S 0.00000 0.23134 -0.04734 0.00000 -0.00000 9 2PX -0.12051 0.00000 0.00000 0.00000 0.00000 10 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 2PZ 0.00000 0.00560 -0.09952 0.00000 -0.00000 12 3S 0.00000 -1.81770 0.34660 0.00000 0.00000 13 3PX -0.42393 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 -0.04755 -0.03289 0.00000 -0.00000 16 4S 0.00000 3.64944 -1.19194 0.00000 -0.00000 17 4PX 1.19183 0.00000 0.00000 0.00000 0.00000 18 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PZ 0.00000 -0.90984 0.64987 0.00000 0.00000 20 5S 0.00000 -3.10631 0.50142 0.00000 0.00000 21 5PX -0.41970 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 1.05609 0.01303 0.00000 -0.00000 24 6D 0 0.00000 -0.01799 -0.00617 0.00000 0.00000 25 6D+1 0.01617 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00674 28 6D-2 0.00000 0.00000 0.00000 0.00674 0.00000 29 7D 0 0.00000 -0.04409 -0.64828 0.00000 -0.00000 30 7D+1 0.23345 0.00000 0.00000 0.00000 0.00000 31 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 7D+2 0.00000 0.00000 -0.00000 0.00000 0.99690 33 7D-2 0.00000 0.00000 0.00000 0.99690 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.33056 2.43552 2.43552 3.49105 6.23058 1 1 H 1S -0.67702 0.00000 0.00000 -1.21170 0.00000 2 2S 2.98708 0.00000 0.00000 -2.41862 0.00000 3 3S -0.74099 0.00000 0.00000 1.32765 0.00000 4 4PX 0.00000 0.83913 0.00000 0.00000 0.00223 5 4PY 0.00000 0.00000 0.83913 0.00000 0.00000 6 4PZ 1.80830 0.00000 0.00000 -1.73777 0.00000 7 2 F 1S 0.03135 0.00000 0.00000 0.00140 0.00000 8 2S 0.06302 0.00000 0.00000 0.00923 0.00000 9 2PX 0.00000 0.01210 0.00000 0.00000 -1.25808 10 2PY 0.00000 0.00000 0.01210 0.00000 0.00000 11 2PZ 0.08808 0.00000 0.00000 -0.21063 0.00000 12 3S -0.33768 0.00000 0.00000 -0.41393 0.00000 13 3PX 0.00000 0.03856 0.00000 0.00000 1.49547 14 3PY 0.00000 0.00000 0.03856 0.00000 0.00000 15 3PZ 0.63269 0.00000 0.00000 -0.18553 0.00000 16 4S -1.84457 0.00000 0.00000 3.16093 0.00000 17 4PX 0.00000 -0.39116 0.00000 0.00000 -0.83814 18 4PY 0.00000 0.00000 -0.39116 0.00000 0.00000 19 4PZ 1.05761 0.00000 0.00000 -2.39230 0.00000 20 5S 0.32698 0.00000 0.00000 -1.36145 0.00000 21 5PX 0.00000 0.03140 0.00000 0.00000 0.31262 22 5PY 0.00000 0.00000 0.03140 0.00000 0.00000 23 5PZ -0.08186 0.00000 0.00000 0.86656 0.00000 24 6D 0 0.03147 0.00000 0.00000 0.01747 0.00000 25 6D+1 0.00000 0.00947 0.00000 0.00000 0.00439 26 6D-1 0.00000 0.00000 0.00947 0.00000 0.00000 27 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 7D 0 -0.16902 0.00000 0.00000 1.52964 0.00000 30 7D+1 0.00000 1.10009 0.00000 0.00000 0.00507 31 7D-1 0.00000 0.00000 1.10009 0.00000 0.00000 32 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 33 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 6.23058 6.69599 9.02525 9.02525 9.15879 1 1 H 1S 0.00000 0.38918 0.00000 0.00000 0.00000 2 2S 0.00000 0.77013 0.00000 0.00000 0.00000 3 3S 0.00000 -0.03042 0.00000 -0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.19040 5 4PY 0.00223 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.84435 0.00000 0.00000 0.00000 7 2 F 1S 0.00000 0.00570 0.00000 -0.00000 0.00000 8 2S 0.00000 0.01010 0.00000 -0.00000 0.00000 9 2PX 0.00000 0.00000 0.00000 0.00000 0.00701 10 2PY -1.25808 0.00000 0.00000 0.00000 0.00000 11 2PZ 0.00000 -1.26813 0.00000 -0.00000 0.00000 12 3S 0.00000 0.02492 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 -0.00931 14 3PY 1.49547 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 1.76076 0.00000 0.00000 0.00000 16 4S 0.00000 -1.03045 0.00000 -0.00000 0.00000 17 4PX 0.00000 0.00000 0.00000 0.00000 0.08561 18 4PY -0.83814 0.00000 0.00000 0.00000 0.00000 19 4PZ 0.00000 -0.13198 0.00000 0.00000 0.00000 20 5S 0.00000 0.11949 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 -0.00732 22 5PY 0.31262 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.18538 0.00000 -0.00000 0.00000 24 6D 0 0.00000 -0.07961 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 1.13859 26 6D-1 0.00439 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 -0.00000 0.00000 1.12486 0.00000 28 6D-2 0.00000 0.00000 1.12486 0.00000 0.00000 29 7D 0 0.00000 -0.38814 0.00000 -0.00000 0.00000 30 7D+1 0.00000 0.00000 0.00000 0.00000 -0.62034 31 7D-1 0.00507 0.00000 0.00000 0.00000 0.00000 32 7D+2 0.00000 0.00000 0.00000 -0.52112 0.00000 33 7D-2 0.00000 0.00000 -0.52112 0.00000 0.00000 31 32 33 V V V Eigenvalues -- 9.15879 9.54000 66.71034 1 1 H 1S 0.00000 0.38529 -0.00632 2 2S 0.00000 1.10771 -0.04524 3 3S 0.00000 -0.47362 0.14381 4 4PX 0.00000 0.00000 0.00000 5 4PY -0.19040 0.00000 0.00000 6 4PZ 0.00000 0.56571 0.01037 7 2 F 1S 0.00000 -0.00132 -2.32586 8 2S 0.00000 -0.00379 2.39562 9 2PX 0.00000 0.00000 0.00000 10 2PY 0.00701 0.00000 0.00000 11 2PZ 0.00000 -0.12931 -0.00416 12 3S 0.00000 0.15673 -0.21592 13 3PX 0.00000 0.00000 0.00000 14 3PY -0.00931 0.00000 0.00000 15 3PZ 0.00000 0.26793 0.01547 16 4S 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0.00000 11 12 13 14 15 11 2PZ 0.14934 12 3S 0.00000 0.77743 13 3PX 0.00000 0.00000 0.41416 14 3PY 0.00000 0.00000 0.00000 0.41416 15 3PZ 0.12939 0.00000 0.00000 0.00000 0.30438 16 4S 0.00000 0.45092 0.00000 0.00000 0.00000 17 4PX 0.00000 0.00000 0.21902 0.00000 0.00000 18 4PY 0.00000 0.00000 0.00000 0.21902 0.00000 19 4PZ 0.02723 0.00000 0.00000 0.00000 0.12570 20 5S 0.00000 -0.00584 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.01829 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.01829 0.00000 23 5PZ 0.00058 0.00000 0.00000 0.00000 0.00340 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 30 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4S 0.48841 17 4PX 0.00000 0.30563 18 4PY 0.00000 0.00000 0.30563 19 4PZ 0.00000 0.00000 0.00000 0.13727 20 5S 0.00326 0.00000 0.00000 0.00000 0.01184 21 5PX 0.00000 0.04759 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.04759 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00722 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 30 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.01516 22 5PY 0.00000 0.01516 23 5PZ 0.00000 0.00000 0.00144 24 6D 0 0.00000 0.00000 0.00000 0.00011 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 7D 0 0.00000 0.00000 0.00000 0.00011 0.00000 30 7D+1 0.00000 0.00000 0.00000 0.00000 0.00004 31 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 33 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6D-1 0.00002 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 -0.00000 29 7D 0 0.00000 -0.00000 0.00000 0.00056 30 7D+1 0.00000 0.00000 0.00000 0.00000 0.00059 31 7D-1 0.00004 0.00000 0.00000 0.00000 0.00000 32 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 31 7D-1 0.00059 32 7D+2 0.00000 0.00000 33 7D-2 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 H 1S 0.25663 2 2S 0.27936 3 3S 0.06385 4 4PX 0.02172 5 4PY 0.02172 6 4PZ 0.03239 7 2 F 1S 1.07732 8 2S 0.91735 9 2PX 0.42864 10 2PY 0.42864 11 2PZ 0.32739 12 3S 1.08765 13 3PX 0.83354 14 3PY 0.83354 15 3PZ 0.67560 16 4S 0.85420 17 4PX 0.62938 18 4PY 0.62938 19 4PZ 0.43488 20 5S -0.03154 21 5PX 0.08554 22 5PY 0.08554 23 5PZ 0.01932 24 6D 0 0.00060 25 6D+1 0.00008 26 6D-1 0.00008 27 6D+2 0.00000 28 6D-2 0.00000 29 7D 0 0.00500 30 7D+1 0.00110 31 7D-1 0.00110 32 7D+2 0.00000 33 7D-2 0.00000 Condensed to atoms (all electrons): 1 2 1 H 0.414605 0.261058 2 F 0.261058 9.063279 Mulliken charges: 1 1 H 0.324337 2 F -0.324337 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F -0.000000 Electronic spatial extent (au): = 14.2934 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9394 Tot= 1.9394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8927 YY= -5.8927 ZZ= -3.7487 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7147 YY= -0.7147 ZZ= 1.4293 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9232 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2068 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2068 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.2192 YYYY= -4.2192 ZZZZ= -3.7207 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.4064 XXZZ= -1.5744 YYZZ= -1.5744 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.154133828712D+00 E-N=-2.506269346746D+02 KE= 1.002209111314D+02 Symmetry A1 KE= 8.753152134775D+01 Symmetry A2 KE= 4.353912858085D-52 Symmetry B1 KE= 6.344694891825D+00 Symmetry B2 KE= 6.344694891825D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.680541 37.185431 2 O -1.209671 3.762358 3 O -0.560230 2.817972 4 O -0.423438 3.172347 5 O -0.423438 3.172347 6 V 0.002166 0.860284 7 V 0.185176 0.728124 8 V 0.194073 0.748069 9 V 0.194073 0.748069 10 V 0.296941 0.552475 11 V 0.378673 1.767741 12 V 1.212669 3.179500 13 V 1.212669 3.179500 14 V 1.245070 3.091078 15 V 1.336501 2.359420 16 V 1.336501 2.359420 17 V 1.669528 5.312417 18 V 1.790261 3.455336 19 V 1.990185 3.074218 20 V 1.990185 3.074218 21 V 2.330556 3.691527 22 V 2.435516 3.498085 23 V 2.435516 3.498085 24 V 3.491047 5.382480 25 V 6.230584 15.059370 26 V 6.230584 15.059370 27 V 6.695992 15.351581 28 V 9.025253 13.701115 29 V 9.025253 13.701115 30 V 9.158793 13.840856 31 V 9.158793 13.840856 32 V 9.540004 14.217068 33 V 66.710343 163.949908 Total kinetic energy from orbitals= 1.002209111314D+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: HF Storage needed: 3519 in NPA, 4847 in NBO ( 104857572 available) GSVD: LWork= -471 too small for GESVD, short by 3357 words or 3357 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.44313 0.11325 2 H 1 S Ryd( 3S) 0.00056 1.49377 3 H 1 S Ryd( 2S) 0.00002 0.76878 4 H 1 px Ryd( 2p) 0.00153 1.56154 5 H 1 py Ryd( 2p) 0.00153 1.56154 6 H 1 pz Ryd( 2p) 0.00045 2.61391 7 F 2 S Cor( 1S) 1.99995 -24.42789 8 F 2 S Val( 2S) 1.90800 -1.33139 9 F 2 S Ryd( 4S) 0.00057 1.67176 10 F 2 S Ryd( 3S) 0.00000 0.67030 11 F 2 S Ryd( 5S) 0.00000 66.27255 12 F 2 px Val( 2p) 1.99700 -0.42082 13 F 2 px Ryd( 3p) 0.00018 0.77540 14 F 2 px Ryd( 4p) 0.00000 1.90343 15 F 2 px Ryd( 5p) 0.00000 5.01755 16 F 2 py Val( 2p) 1.99700 -0.42082 17 F 2 py Ryd( 3p) 0.00018 0.77540 18 F 2 py Ryd( 4p) 0.00000 1.90343 19 F 2 py Ryd( 5p) 0.00000 5.01755 20 F 2 pz Val( 2p) 1.64331 -0.40922 21 F 2 pz Ryd( 3p) 0.00099 0.81208 22 F 2 pz Ryd( 4p) 0.00012 2.19121 23 F 2 pz Ryd( 5p) 0.00000 5.18095 24 F 2 dxy Ryd( 3d) 0.00000 2.00349 25 F 2 dxy Ryd( 4d) 0.00000 9.01195 26 F 2 dxz Ryd( 3d) 0.00129 2.18822 27 F 2 dxz Ryd( 4d) 0.00000 9.11937 28 F 2 dyz Ryd( 3d) 0.00129 2.18822 29 F 2 dyz Ryd( 4d) 0.00000 9.11937 30 F 2 dx2y2 Ryd( 3d) 0.00000 2.00349 31 F 2 dx2y2 Ryd( 4d) 0.00000 9.01195 32 F 2 dz2 Ryd( 3d) 0.00290 2.91463 33 F 2 dz2 Ryd( 4d) 0.00000 9.35060 WARNING: Population inversion found on atom H 1 Population inversion found on atom F 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.55279 0.00000 0.44313 0.00408 0.44721 F 2 -0.55279 1.99995 7.54530 0.00754 9.55279 ======================================================================= * Total * -0.00000 1.99995 7.98844 0.01162 10.00000 Natural Population -------------------------------------------------------- Core 1.99995 ( 99.9973% of 2) Valence 7.98844 ( 99.8555% of 8) Natural Minimal Basis 9.98838 ( 99.8838% of 10) Natural Rydberg Basis 0.01162 ( 0.1162% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.44) F 2 [core]2S( 1.91)2p( 5.64)3d( 0.01) 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 9.99633 0.00367 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99995 ( 99.997% of 2) Valence Lewis 7.99639 ( 99.955% of 8) ================== ============================ Total Lewis 9.99633 ( 99.963% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00367 ( 0.037% of 10) ================== ============================ Total non-Lewis 0.00367 ( 0.037% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) H 1 - F 2 ( 22.18%) 0.4709* H 1 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0000 0.0000 0.0000 0.0000 -0.0307 ( 77.82%) 0.8822* F 2 s( 20.53%)p 3.86( 79.29%)d 0.01( 0.18%) 0.0000 -0.4528 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8901 -0.0246 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0427 -0.0011 2. (1.99995) 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 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. (1.99944) LP ( 1) F 2 s( 79.47%)p 0.26( 20.52%)d 0.00( 0.00%) -0.0000 0.8915 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4529 -0.0048 0.0073 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0057 -0.0000 4. (1.99847) LP ( 2) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0096 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99847) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0096 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 0.0007 0.0000 0.0000 0.0000 0.0000 6. (0.00153) RY*( 1) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 7. (0.00153) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 8. (0.00058) RY*( 3) H 1 s( 95.48%)p 0.05( 4.52%) 0.0065 0.9771 0.0048 0.0000 0.0000 -0.2127 9. (0.00003) RY*( 4) H 1 s( 63.78%)p 0.57( 36.22%) 10. (0.00000) RY*( 5) H 1 s( 40.84%)p 1.45( 59.16%) 11. (0.00000) RY*( 1) F 2 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.00%) 12. (0.00000) RY*( 2) F 2 s(100.00%) 13. (0.00000) RY*( 3) F 2 s(100.00%) 14. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 5) F 2 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 6) F 2 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*(11) F 2 s( 0.01%)p 1.00( 99.99%) 22. (0.00000) RY*(12) F 2 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(13) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(14) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 26. (0.00000) RY*(16) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(17) F 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 28. (0.00000) RY*(18) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(19) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(20) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(21) F 2 s( 0.02%)p 8.14( 0.17%)d99.99( 99.81%) 32. (0.00000) RY*(22) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) BD*( 1) H 1 - F 2 ( 77.82%) 0.8822* H 1 s( 99.91%)p 0.00( 0.09%) ( 22.18%) -0.4709* F 2 s( 20.53%)p 3.86( 79.29%)d 0.01( 0.18%) 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 ======================================================================================== 4. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. CR ( 1) F 2 / 8. RY*( 3) H 1 0.71 25.93 0.121 3. LP ( 1) F 2 / 8. RY*( 3) H 1 1.23 2.64 0.051 4. LP ( 2) F 2 / 6. RY*( 1) H 1 1.90 1.98 0.055 5. LP ( 3) F 2 / 7. RY*( 2) H 1 1.90 1.98 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HF) 1. BD ( 1) H 1 - F 2 2.00000 -0.88285 2. CR ( 1) F 2 1.99995 -24.42800 8(v) 3. LP ( 1) F 2 1.99944 -1.13795 8(v) 4. LP ( 2) F 2 1.99847 -0.42192 6(v) 5. LP ( 3) F 2 1.99847 -0.42192 7(v) 6. RY*( 1) H 1 0.00153 1.56154 7. RY*( 2) H 1 0.00153 1.56154 8. RY*( 3) H 1 0.00058 1.50160 9. RY*( 4) H 1 0.00003 1.61763 10. RY*( 5) H 1 0.00000 1.74869 11. RY*( 1) F 2 0.00000 1.67048 12. RY*( 2) F 2 0.00000 0.67030 13. RY*( 3) F 2 0.00000 66.27255 14. RY*( 4) F 2 0.00000 0.77544 15. RY*( 5) F 2 0.00000 1.90344 16. RY*( 6) F 2 0.00000 5.01755 17. RY*( 7) F 2 0.00000 0.77544 18. RY*( 8) F 2 0.00000 1.90344 19. RY*( 9) F 2 0.00000 5.01755 20. RY*( 10) F 2 0.00000 0.81020 21. RY*( 11) F 2 0.00000 2.19162 22. RY*( 12) F 2 0.00000 5.18095 23. RY*( 13) F 2 0.00000 2.00349 24. RY*( 14) F 2 0.00000 9.01195 25. RY*( 15) F 2 0.00000 2.18931 26. RY*( 16) F 2 0.00000 9.11935 27. RY*( 17) F 2 0.00000 2.18931 28. RY*( 18) F 2 0.00000 9.11935 29. RY*( 19) F 2 0.00000 2.00349 30. RY*( 20) F 2 0.00000 9.01195 31. RY*( 21) F 2 0.00000 2.91154 32. RY*( 22) F 2 0.00000 9.35055 33. BD*( 1) H 1 - F 2 0.00000 0.40800 ------------------------------- Total Lewis 9.99633 ( 99.9633%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00367 ( 0.0367%) ------------------------------- Total unit 1 10.00000 (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)\F1H1\ESSELMAN\17-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\HF\\0,1\H\F,1,0.924034\\Version=ES64L-G16RevC.01\State=1-SG\HF=- 100.4831538\RMSD=1.819e-09\Dipole=0.,0.,-0.7630309\Quadrupole=-0.53133 24,-0.5313324,1.0626647,0.,0.,0.\PG=C*V [C*(H1F1)]\\@ The archive entry for this job was punched. LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 07:50:14 2026.