Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385700/Gau-158814.inp" -scrdir="/scratch/webmo-1704971/385700/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 158815. 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 10-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=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; -- F2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F F 1 B1 Variables: B1 1.39959 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.399588 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.699794 2 9 0 0.000000 0.000000 -0.699794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.1599942 27.1599942 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 0.1142710000D+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 **** 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 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 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 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 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. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.6256941932 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 54 RedAO= T EigKep= 3.29D-03 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 ExpMin= 1.08D-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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=15204625. 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) = -199.578138048 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79851 -24.79847 -1.36749 -1.11877 -0.61956 Alpha occ. eigenvalues -- -0.55546 -0.55546 -0.42336 -0.42336 Alpha virt. eigenvalues -- -0.16286 0.10731 0.15543 0.17796 0.17796 Alpha virt. eigenvalues -- 0.25319 0.25611 0.25611 0.41742 1.15467 Alpha virt. eigenvalues -- 1.15467 1.18333 1.29078 1.29443 1.29443 Alpha virt. eigenvalues -- 1.54231 1.65352 1.65352 1.82866 1.82866 Alpha virt. eigenvalues -- 1.83483 2.04955 2.04955 2.04968 2.53718 Alpha virt. eigenvalues -- 2.53718 3.37375 6.04178 6.14068 6.14068 Alpha virt. eigenvalues -- 6.20435 6.20435 6.52568 8.82949 8.82949 Alpha virt. eigenvalues -- 8.87697 8.87697 9.01095 9.01096 9.27438 Alpha virt. eigenvalues -- 9.27438 9.38731 9.68834 66.58570 66.68566 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79851 -24.79847 -1.36749 -1.11877 -0.61956 1 1 F 1S 0.38728 0.38728 -0.08705 -0.09534 -0.02336 2 2S 0.33377 0.33372 -0.14084 -0.15498 -0.03829 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00057 -0.00063 -0.04199 0.02507 0.21723 6 3S 0.00807 0.00884 0.42160 0.47489 0.12408 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00006 0.00018 -0.06961 0.03463 0.32275 10 4S -0.00346 -0.00686 0.29565 0.38815 0.11962 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00005 0.00213 -0.03534 0.00725 0.23634 14 5S 0.00114 0.00878 -0.00947 -0.07041 0.03131 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00021 -0.00345 0.00911 0.03285 0.00671 18 6D 0 0.00014 0.00019 0.00314 -0.00053 -0.00388 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00013 -0.00075 0.01827 0.00029 -0.02135 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 F 1S 0.38728 -0.38728 -0.08705 0.09534 -0.02336 29 2S 0.33377 -0.33372 -0.14084 0.15498 -0.03829 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00057 -0.00063 0.04199 0.02507 -0.21723 33 3S 0.00807 -0.00884 0.42160 -0.47489 0.12408 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00006 0.00018 0.06961 0.03463 -0.32275 37 4S -0.00346 0.00686 0.29565 -0.38815 0.11962 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.00005 0.00213 0.03534 0.00725 -0.23634 41 5S 0.00114 -0.00878 -0.00947 0.07041 0.03131 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00021 -0.00345 -0.00911 0.03285 -0.00671 45 6D 0 0.00014 -0.00019 0.00314 0.00053 -0.00388 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00013 0.00075 0.01827 -0.00029 -0.02135 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.55546 -0.55546 -0.42336 -0.42336 -0.16286 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.02809 2 2S 0.00000 0.00000 0.00000 0.00000 0.04681 3 2PX 0.00000 0.22266 0.00000 0.24699 0.00000 4 2PY 0.22266 0.00000 0.24699 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25578 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16520 7 3PX 0.00000 0.31896 0.00000 0.35219 0.00000 8 3PY 0.31896 0.00000 0.35219 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.36970 10 4S 0.00000 0.00000 0.00000 0.00000 -0.22434 11 4PX 0.00000 0.25919 0.00000 0.30298 0.00000 12 4PY 0.25919 0.00000 0.30298 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.37313 14 5S 0.00000 0.00000 0.00000 0.00000 -0.26153 15 5PX 0.00000 0.02783 0.00000 0.05261 0.00000 16 5PY 0.02783 0.00000 0.05261 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.23913 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00195 19 6D+1 0.00000 -0.00247 0.00000 -0.00035 0.00000 20 6D-1 -0.00247 0.00000 -0.00035 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.01833 24 7D+1 0.00000 -0.01794 0.00000 0.00196 0.00000 25 7D-1 -0.01794 0.00000 0.00196 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.02809 29 2S 0.00000 0.00000 0.00000 0.00000 -0.04681 30 2PX 0.00000 0.22266 0.00000 -0.24699 0.00000 31 2PY 0.22266 0.00000 -0.24699 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.25578 33 3S 0.00000 0.00000 0.00000 0.00000 0.16520 34 3PX 0.00000 0.31896 0.00000 -0.35219 0.00000 35 3PY 0.31896 0.00000 -0.35219 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.36970 37 4S 0.00000 0.00000 0.00000 0.00000 0.22434 38 4PX 0.00000 0.25919 0.00000 -0.30298 0.00000 39 4PY 0.25919 0.00000 -0.30298 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.37313 41 5S 0.00000 0.00000 0.00000 0.00000 0.26153 42 5PX 0.00000 0.02783 0.00000 -0.05261 0.00000 43 5PY 0.02783 0.00000 -0.05261 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.23913 45 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00195 46 6D+1 0.00000 0.00247 0.00000 -0.00035 0.00000 47 6D-1 0.00247 0.00000 -0.00035 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 -0.01833 51 7D+1 0.00000 0.01794 0.00000 0.00196 0.00000 52 7D-1 0.01794 0.00000 0.00196 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.10731 0.15543 0.17796 0.17796 0.25319 1 1 F 1S 0.02751 -0.01151 0.00000 0.00000 -0.00783 2 2S 0.04458 -0.01953 0.00000 0.00000 -0.01223 3 2PX 0.00000 0.00000 -0.09454 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.09454 0.00000 5 2PZ -0.03561 0.10285 0.00000 0.00000 -0.05392 6 3S -0.12167 0.07523 0.00000 0.00000 0.02158 7 3PX 0.00000 0.00000 -0.09900 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.09900 0.00000 9 3PZ -0.03089 0.11610 0.00000 0.00000 -0.04636 10 4S -0.63911 0.10139 0.00000 0.00000 0.39174 11 4PX 0.00000 0.00000 -0.32538 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.32538 0.00000 13 4PZ -0.10935 0.39393 0.00000 0.00000 -0.26328 14 5S 0.96290 1.67437 0.00000 0.00000 -0.07105 15 5PX 0.00000 0.00000 0.70123 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.70123 0.00000 17 5PZ 0.28290 -1.66101 0.00000 0.00000 1.10989 18 6D 0 -0.00153 0.00255 0.00000 0.00000 0.00519 19 6D+1 0.00000 0.00000 0.00093 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00093 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00568 -0.01489 0.00000 0.00000 0.01815 24 7D+1 0.00000 0.00000 0.00532 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00532 0.00000 26 7D+2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 F 1S 0.02751 0.01151 0.00000 0.00000 -0.00783 29 2S 0.04458 0.01953 0.00000 0.00000 -0.01223 30 2PX 0.00000 0.00000 -0.09454 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 -0.09454 0.00000 32 2PZ 0.03561 0.10285 0.00000 0.00000 0.05392 33 3S -0.12167 -0.07523 0.00000 0.00000 0.02158 34 3PX 0.00000 0.00000 -0.09900 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 -0.09900 0.00000 36 3PZ 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0.00000 0.50487 38 4PX 0.00000 0.00000 0.31796 39 4PY 0.00000 0.00000 0.00000 0.31796 40 4PZ 0.09725 0.00000 0.00000 0.00000 0.11433 41 5S 0.00000 -0.04268 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.03238 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.03238 0.00000 44 5PZ 0.00123 0.00000 0.00000 0.00000 0.00209 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5S 0.01221 42 5PX 0.00000 0.00708 43 5PY 0.00000 0.00000 0.00708 44 5PZ 0.00000 0.00000 0.00000 0.00244 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00005 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00013 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6D+1 0.00001 47 6D-1 0.00000 0.00001 48 6D+2 0.00000 0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00158 51 7D+1 0.00004 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00004 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 7D+1 0.00065 52 7D-1 0.00000 0.00065 53 7D+2 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 F 1S 1.07751 2 2S 0.91719 3 2PX 0.46442 4 2PY 0.46442 5 2PZ 0.21905 6 3S 1.13655 7 3PX 0.88214 8 3PY 0.88214 9 3PZ 0.47902 10 4S 0.86705 11 4PX 0.60717 12 4PY 0.60717 13 4PZ 0.30547 14 5S -0.03348 15 5PX 0.04205 16 5PY 0.04205 17 5PZ 0.02082 18 6D 0 0.00037 19 6D+1 0.00009 20 6D-1 0.00009 21 6D+2 -0.00000 22 6D-2 0.00000 23 7D 0 0.01046 24 7D+1 0.00413 25 7D-1 0.00413 26 7D+2 0.00000 27 7D-2 0.00000 28 2 F 1S 1.07751 29 2S 0.91719 30 2PX 0.46442 31 2PY 0.46442 32 2PZ 0.21905 33 3S 1.13655 34 3PX 0.88214 35 3PY 0.88214 36 3PZ 0.47902 37 4S 0.86705 38 4PX 0.60717 39 4PY 0.60717 40 4PZ 0.30547 41 5S -0.03348 42 5PX 0.04205 43 5PY 0.04205 44 5PZ 0.02082 45 6D 0 0.00037 46 6D+1 0.00009 47 6D-1 0.00009 48 6D+2 -0.00000 49 6D-2 0.00000 50 7D 0 0.01046 51 7D+1 0.00413 52 7D-1 0.00413 53 7D+2 0.00000 54 7D-2 0.00000 Condensed to atoms (all electrons): 1 2 1 F 8.908411 0.091589 2 F 0.091589 8.908411 Mulliken charges: 1 1 F -0.000000 2 F -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.000000 2 F -0.000000 Electronic spatial extent (au): = 52.6287 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= -9.7653 YY= -9.7653 ZZ= -8.9175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2826 YY= -0.2826 ZZ= 0.5652 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= -6.0648 YYYY= -6.0648 ZZZZ= -29.7386 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0216 XXZZ= -6.8094 YYZZ= -6.8094 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.062569419323D+01 E-N=-5.381401391941D+02 KE= 1.990941782045D+02 Symmetry AG KE= 8.842131375077D+01 Symmetry B1G KE= 1.225749953400D-34 Symmetry B2G KE= 7.484117736644D+00 Symmetry B3G KE= 7.484117736644D+00 Symmetry AU KE= 1.890811687433D-34 Symmetry B1U KE= 8.336382395330D+01 Symmetry B2U KE= 6.170402513571D+00 Symmetry B3U KE= 6.170402513571D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.798508 37.188585 2 (SGU)--O -24.798466 37.186179 3 (SGG)--O -1.367489 3.691916 4 (SGU)--O -1.118772 4.495733 5 (SGG)--O -0.619563 3.330156 6 (PIU)--O -0.555463 3.085201 7 (PIU)--O -0.555463 3.085201 8 (PIG)--O -0.423361 3.742059 9 (PIG)--O -0.423361 3.742059 10 (SGU)--V -0.162855 4.406559 11 (SGG)--V 0.107308 0.699198 12 (SGU)--V 0.155435 0.866679 13 (PIU)--V 0.177964 0.718209 14 (PIU)--V 0.177964 0.718209 15 (SGG)--V 0.253186 0.563511 16 (PIG)--V 0.256113 0.647287 17 (PIG)--V 0.256113 0.647287 18 (SGU)--V 0.417417 0.726468 19 (PIU)--V 1.154668 3.540321 20 (PIU)--V 1.154668 3.540321 21 (SGU)--V 1.183332 3.032356 22 (SGG)--V 1.290784 3.386336 23 (PIG)--V 1.294434 3.251033 24 (PIG)--V 1.294434 3.251033 25 (SGG)--V 1.542308 5.475090 26 (PIU)--V 1.653517 2.796555 27 (PIU)--V 1.653517 2.796555 28 (DLTG)--V 1.828660 2.949087 29 (DLTG)--V 1.828661 2.949086 30 (SGU)--V 1.834827 5.279396 31 (DLTU)--V 2.049553 3.220535 32 (DLTU)--V 2.049554 3.220535 33 (SGG)--V 2.049682 4.362169 34 (PIG)--V 2.537182 3.881737 35 (PIG)--V 2.537182 3.881737 36 (SGU)--V 3.373747 5.297019 37 (SGG)--V 6.041779 14.796918 38 (PIU)--V 6.140682 14.989725 39 (PIU)--V 6.140682 14.989725 40 (PIG)--V 6.204351 15.070918 41 (PIG)--V 6.204351 15.070918 42 (SGU)--V 6.525684 15.410909 43 (PIU)--V 8.829492 13.644781 44 (PIU)--V 8.829492 13.644781 45 (DLTG)--V 8.876965 13.645543 46 (DLTG)--V 8.876966 13.645542 47 (DLTU)--V 9.010955 13.757299 48 (DLTU)--V 9.010956 13.757299 49 (PIG)--V 9.274379 14.009285 50 (PIG)--V 9.274379 14.009285 51 (SGG)--V 9.387313 14.237487 52 (SGU)--V 9.688339 14.458956 53 (SGG)--V 66.585697 163.945201 54 (SGU)--V 66.685658 163.917750 Total kinetic energy from orbitals= 1.990941782045D+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: F2 Storage needed: 9084 in NPA, 11857 in NBO (********** available) GSVD: LWork= -276 too small for GESVD, short by 6318 words or 6318 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.68734 2 F 1 S Val( 2S) 1.94843 -1.29405 3 F 1 S Ryd( 3S) 0.00402 0.44200 4 F 1 S Ryd( 4S) 0.00006 2.01773 5 F 1 S Ryd( 5S) 0.00000 66.33632 6 F 1 px Val( 2p) 1.99866 -0.48821 7 F 1 px Ryd( 3p) 0.00043 0.36745 8 F 1 px Ryd( 4p) 0.00003 1.22047 9 F 1 px Ryd( 5p) 0.00000 6.03320 10 F 1 py Val( 2p) 1.99866 -0.48821 11 F 1 py Ryd( 3p) 0.00043 0.36745 12 F 1 py Ryd( 4p) 0.00003 1.22047 13 F 1 py Ryd( 5p) 0.00000 6.03320 14 F 1 pz Val( 2p) 1.04241 -0.43870 15 F 1 pz Ryd( 3p) 0.00244 0.52271 16 F 1 pz Ryd( 4p) 0.00002 1.17986 17 F 1 pz Ryd( 5p) 0.00003 6.12801 18 F 1 dxy Ryd( 3d) 0.00000 1.96869 19 F 1 dxy Ryd( 4d) 0.00000 8.91438 20 F 1 dxz Ryd( 3d) 0.00087 2.12615 21 F 1 dxz Ryd( 4d) 0.00000 9.01293 22 F 1 dyz Ryd( 3d) 0.00087 2.12615 23 F 1 dyz Ryd( 4d) 0.00000 9.01293 24 F 1 dx2y2 Ryd( 3d) 0.00000 1.96869 25 F 1 dx2y2 Ryd( 4d) 0.00000 8.91438 26 F 1 dz2 Ryd( 3d) 0.00262 2.59445 27 F 1 dz2 Ryd( 4d) 0.00000 9.32742 28 F 2 S Cor( 1S) 1.99999 -24.68734 29 F 2 S Val( 2S) 1.94843 -1.29405 30 F 2 S Ryd( 3S) 0.00402 0.44200 31 F 2 S Ryd( 4S) 0.00006 2.01773 32 F 2 S Ryd( 5S) 0.00000 66.33632 33 F 2 px Val( 2p) 1.99866 -0.48821 34 F 2 px Ryd( 3p) 0.00043 0.36745 35 F 2 px Ryd( 4p) 0.00003 1.22047 36 F 2 px Ryd( 5p) 0.00000 6.03320 37 F 2 py Val( 2p) 1.99866 -0.48821 38 F 2 py Ryd( 3p) 0.00043 0.36745 39 F 2 py Ryd( 4p) 0.00003 1.22047 40 F 2 py Ryd( 5p) 0.00000 6.03320 41 F 2 pz Val( 2p) 1.04241 -0.43870 42 F 2 pz Ryd( 3p) 0.00244 0.52271 43 F 2 pz Ryd( 4p) 0.00002 1.17986 44 F 2 pz Ryd( 5p) 0.00003 6.12801 45 F 2 dxy Ryd( 3d) 0.00000 1.96869 46 F 2 dxy Ryd( 4d) 0.00000 8.91438 47 F 2 dxz Ryd( 3d) 0.00087 2.12615 48 F 2 dxz Ryd( 4d) 0.00000 9.01293 49 F 2 dyz Ryd( 3d) 0.00087 2.12615 50 F 2 dyz Ryd( 4d) 0.00000 9.01293 51 F 2 dx2y2 Ryd( 3d) 0.00000 1.96869 52 F 2 dx2y2 Ryd( 4d) 0.00000 8.91438 53 F 2 dz2 Ryd( 3d) 0.00262 2.59445 54 F 2 dz2 Ryd( 4d) 0.00000 9.32742 WARNING: Population inversion found on atom F 1 Population inversion found on atom F 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.98815 0.01186 9.00000 F 2 0.00000 1.99999 6.98815 0.01186 9.00000 ======================================================================= * Total * 0.00000 3.99997 13.97631 0.02372 18.00000 Natural Population -------------------------------------------------------- Core 3.99997 ( 99.9994% of 4) Valence 13.97631 ( 99.8308% of 14) Natural Minimal Basis 17.97628 ( 99.8682% of 18) Natural Rydberg Basis 0.02372 ( 0.1318% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) 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 17.99671 0.00329 2 1 0 6 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99997 ( 99.999% of 4) Valence Lewis 13.99673 ( 99.977% of 14) ================== ============================ Total Lewis 17.99671 ( 99.982% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00329 ( 0.018% of 18) ================== ============================ Total non-Lewis 0.00329 ( 0.018% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 5.42%)p17.39( 94.32%)d 0.05( 0.25%) 0.0000 -0.2246 0.0617 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9699 -0.0493 0.0023 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 0.0001 ( 50.00%) 0.7071* F 2 s( 5.42%)p17.39( 94.32%)d 0.05( 0.25%) 0.0000 -0.2246 0.0617 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9699 0.0493 -0.0023 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 0.0001 2. (1.99999) CR ( 1) F 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 3. (1.99999) 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 4. (1.99977) LP ( 1) F 1 s( 94.92%)p 0.05( 5.08%)d 0.00( 0.00%) 0.0000 0.9742 0.0071 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2254 0.0016 -0.0011 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 -0.0001 5. (1.99930) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0118 -0.0004 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99930) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0118 -0.0004 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 -0.0004 0.0000 0.0000 0.0000 0.0000 7. (1.99977) LP ( 1) F 2 s( 94.92%)p 0.05( 5.08%)d 0.00( 0.00%) 0.0000 0.9742 0.0071 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2254 -0.0016 0.0011 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 -0.0001 8. (1.99930) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0118 -0.0004 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99930) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0118 -0.0004 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.0004 0.0000 0.0000 0.0000 0.0000 10. (0.00070) RY*( 1) F 1 s( 0.00%)p 1.00( 26.99%)d 2.71( 73.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.4726 0.2155 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8543 -0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.00070) RY*( 2) F 1 s( 0.00%)p 1.00( 26.99%)d 2.71( 73.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.4726 0.2155 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8543 -0.0178 0.0000 0.0000 0.0000 0.0000 12. (0.00023) RY*( 3) F 1 s( 73.07%)p 0.12( 8.53%)d 0.25( 18.40%) -0.0000 -0.0033 0.6961 -0.4962 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.1482 -0.1564 -0.1965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4265 0.0456 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 73.02%)d 0.37( 26.98%) 14. (0.00000) RY*( 5) F 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 73.02%)d 0.37( 26.98%) 17. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY*(10) F 1 s( 1.61%)p60.77( 97.96%)d 0.27( 0.43%) 20. (0.00000) RY*(11) F 1 s( 3.23%)p29.91( 96.77%) 21. (0.00000) RY*(12) F 1 s( 4.72%)p20.20( 95.28%)d 0.00( 0.00%) 22. (0.00000) RY*(13) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(14) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(15) F 1 s( 99.86%)p 0.00( 0.13%)d 0.00( 0.00%) 25. (0.00000) RY*(16) F 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 26. (0.00000) RY*(17) F 1 s(100.00%) 27. (0.00000) RY*(18) F 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 28. (0.00000) RY*(19) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21) F 1 s( 17.00%)p 0.11( 1.92%)d 4.77( 81.09%) 31. (0.00000) RY*(22) F 1 s( 0.16%)p 0.09( 0.01%)d99.99( 99.83%) 32. (0.00070) RY*( 1) F 2 s( 0.00%)p 1.00( 26.99%)d 2.71( 73.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.4726 -0.2155 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8543 -0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (0.00070) RY*( 2) F 2 s( 0.00%)p 1.00( 26.99%)d 2.71( 73.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.4726 -0.2155 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8543 -0.0178 0.0000 0.0000 0.0000 0.0000 34. (0.00023) RY*( 3) F 2 s( 73.07%)p 0.12( 8.53%)d 0.25( 18.40%) -0.0000 -0.0033 0.6961 -0.4962 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 -0.1482 0.1564 0.1965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4265 0.0456 35. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 73.02%)d 0.37( 26.98%) 36. (0.00000) RY*( 5) F 2 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*( 6) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 73.02%)d 0.37( 26.98%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00(100.00%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY*(10) F 2 s( 1.61%)p60.77( 97.96%)d 0.27( 0.43%) 42. (0.00000) RY*(11) F 2 s( 3.23%)p29.91( 96.77%) 43. (0.00000) RY*(12) F 2 s( 4.72%)p20.20( 95.28%)d 0.00( 0.00%) 44. (0.00000) RY*(13) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(14) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(15) F 2 s( 99.86%)p 0.00( 0.13%)d 0.00( 0.00%) 47. (0.00000) RY*(16) F 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 48. (0.00000) RY*(17) F 2 s(100.00%) 49. (0.00000) RY*(18) F 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*(19) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(20) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(21) F 2 s( 17.00%)p 0.11( 1.92%)d 4.77( 81.09%) 53. (0.00000) RY*(22) F 2 s( 0.16%)p 0.09( 0.01%)d99.99( 99.83%) 54. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 5.42%)p17.39( 94.32%)d 0.05( 0.25%) ( 50.00%) -0.7071* F 2 s( 5.42%)p17.39( 94.32%)d 0.05( 0.25%) 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 ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. 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 5. LP ( 2) F 1 / 32. RY*( 1) F 2 0.96 2.19 0.041 6. LP ( 3) F 1 / 33. RY*( 2) F 2 0.96 2.19 0.041 8. LP ( 2) F 2 / 10. RY*( 1) F 1 0.96 2.19 0.041 9. LP ( 3) F 2 / 11. RY*( 2) F 1 0.96 2.19 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.81951 2. CR ( 1) F 1 1.99999 -24.68732 3. CR ( 1) F 2 1.99999 -24.68732 4. LP ( 1) F 1 1.99977 -1.25390 5. LP ( 2) F 1 1.99930 -0.48864 32(v) 6. LP ( 3) F 1 1.99930 -0.48864 33(v) 7. LP ( 1) F 2 1.99977 -1.25390 8. LP ( 2) F 2 1.99930 -0.48864 10(v) 9. LP ( 3) F 2 1.99930 -0.48864 11(v) 10. RY*( 1) F 1 0.00070 1.70364 11. RY*( 2) F 1 0.00070 1.70364 12. RY*( 3) F 1 0.00023 1.14820 13. RY*( 4) F 1 0.00000 1.13406 14. RY*( 5) F 1 0.00000 0.87135 15. RY*( 6) F 1 0.00000 6.03295 16. RY*( 7) F 1 0.00000 1.13406 17. RY*( 8) F 1 0.00000 0.87135 18. RY*( 9) F 1 0.00000 6.03295 19. RY*( 10) F 1 0.00000 0.64682 20. RY*( 11) F 1 0.00000 1.16344 21. RY*( 12) F 1 0.00000 5.87571 22. RY*( 13) F 1 0.00000 1.96869 23. RY*( 14) F 1 0.00000 8.91438 24. RY*( 15) F 1 0.00000 1.72007 25. RY*( 16) F 1 0.00000 9.01862 26. RY*( 17) F 1 0.00000 66.33606 27. RY*( 18) F 1 0.00000 9.01862 28. RY*( 19) F 1 0.00000 1.96869 29. RY*( 20) F 1 0.00000 8.91438 30. RY*( 21) F 1 0.00000 2.33696 31. RY*( 22) F 1 0.00000 9.31702 32. RY*( 1) F 2 0.00070 1.70364 33. RY*( 2) F 2 0.00070 1.70364 34. RY*( 3) F 2 0.00023 1.14820 35. RY*( 4) F 2 0.00000 1.13406 36. RY*( 5) F 2 0.00000 0.87135 37. RY*( 6) F 2 0.00000 6.03295 38. RY*( 7) F 2 0.00000 1.13406 39. RY*( 8) F 2 0.00000 0.87135 40. RY*( 9) F 2 0.00000 6.03295 41. RY*( 10) F 2 0.00000 0.64682 42. RY*( 11) F 2 0.00000 1.16344 43. RY*( 12) F 2 0.00000 5.87571 44. RY*( 13) F 2 0.00000 1.96869 45. RY*( 14) F 2 0.00000 8.91438 46. RY*( 15) F 2 0.00000 1.72007 47. RY*( 16) F 2 0.00000 9.01862 48. RY*( 17) F 2 0.00000 66.33606 49. RY*( 18) F 2 0.00000 9.01862 50. RY*( 19) F 2 0.00000 1.96869 51. RY*( 20) F 2 0.00000 8.91438 52. RY*( 21) F 2 0.00000 2.33696 53. RY*( 22) F 2 0.00000 9.31702 54. BD*( 1) F 1 - F 2 0.00000 -0.12979 ------------------------------- Total Lewis 17.99671 ( 99.9817%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00329 ( 0.0183%) ------------------------------- Total unit 1 18.00000 (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)\F2\ESSELMAN\10-Jun-2026\0 \\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\F2\\0,1\F\F,1, 1.399588\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-199.578138\RMSD=5.3 29e-09\Dipole=0.,0.,0.\Quadrupole=-0.2100955,-0.2100955,0.4201911,0.,0 .,0.\PG=D*H [C*(F1.F1)]\\@ The archive entry for this job was punched. "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 10 06:27:33 2026.