Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286395/Gau-27448.inp" -scrdir="/scratch/webmo-13362/286395/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27449. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 16-Aug-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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; -- F2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F F 1 B1 Variables: B1 1.40351 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 1.403514 --------------------------------------------------------------------- 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 0.701757 2 9 0 0.000000 0.000000 -0.701757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0082591 27.0082591 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 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 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.5400258892 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= 30 RedAO= T EigKep= 9.85D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=992529. 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) = -199.498294028 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0066 ********************************************************************** 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) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79733 -24.79726 -1.33624 -1.09065 -0.58739 Alpha occ. eigenvalues -- -0.52318 -0.52318 -0.39202 -0.39202 Alpha virt. eigenvalues -- -0.12727 0.83920 0.96493 1.06230 1.06230 Alpha virt. eigenvalues -- 1.23821 1.24080 1.24080 1.54024 1.54024 Alpha virt. eigenvalues -- 1.60413 1.69320 1.69338 1.93362 1.93383 Alpha virt. eigenvalues -- 2.04156 2.44355 2.44355 3.30185 3.45607 Alpha virt. eigenvalues -- 3.93665 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79733 -24.79726 -1.33624 -1.09065 -0.58739 1 1 F 1S 0.70227 0.70229 -0.15829 -0.17461 -0.04632 2 2S 0.01427 0.01436 0.36462 0.39975 0.08160 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 -0.00065 -0.00037 -0.09286 0.04980 0.45987 6 3S 0.00891 0.00879 0.29295 0.41107 0.20507 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 0.00014 0.00126 -0.03919 0.01495 0.26960 10 4XX -0.00527 -0.00511 0.00544 0.00596 -0.00433 11 4YY -0.00527 -0.00511 0.00544 0.00596 -0.00433 12 4ZZ -0.00506 -0.00629 0.03394 0.00824 -0.03724 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.70227 -0.70229 -0.15829 0.17461 -0.04632 17 2S 0.01427 -0.01436 0.36462 -0.39975 0.08160 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00065 -0.00037 0.09286 0.04980 -0.45987 21 3S 0.00891 -0.00879 0.29295 -0.41107 0.20507 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00014 0.00126 0.03919 0.01495 -0.26960 25 4XX -0.00527 0.00511 0.00544 -0.00596 -0.00433 26 4YY -0.00527 0.00511 0.00544 -0.00596 -0.00433 27 4ZZ -0.00506 0.00629 0.03394 -0.00824 -0.03724 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 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 -- -0.52318 -0.52318 -0.39202 -0.39202 -0.12727 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04426 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14636 3 2PX 0.00000 0.46437 0.00000 0.51432 0.00000 4 2PY 0.46437 0.00000 0.51432 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54784 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16190 7 3PX 0.00000 0.30499 0.00000 0.34183 0.00000 8 3PY 0.30499 0.00000 0.34183 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44863 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01964 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01964 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00193 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01820 0.00000 0.00228 0.00000 15 4YZ -0.01820 0.00000 0.00228 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04426 17 2S 0.00000 0.00000 0.00000 0.00000 0.14636 18 2PX 0.00000 0.46437 0.00000 -0.51432 0.00000 19 2PY 0.46437 0.00000 -0.51432 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54784 21 3S 0.00000 0.00000 0.00000 0.00000 0.16190 22 3PX 0.00000 0.30499 0.00000 -0.34183 0.00000 23 3PY 0.30499 0.00000 -0.34183 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44863 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01964 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01964 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00193 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01820 0.00000 0.00228 0.00000 30 4YZ 0.01820 0.00000 0.00228 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83920 0.96493 1.06230 1.06230 1.23821 1 1 F 1S -0.06026 -0.03391 0.00000 0.00000 0.00857 2 2S -1.27698 -0.83974 0.00000 0.00000 0.04886 3 2PX 0.00000 0.00000 0.66516 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66516 0.00000 5 2PZ -0.07754 -0.47209 0.00000 0.00000 -0.58066 6 3S 2.33564 1.44836 0.00000 0.00000 0.00379 7 3PX 0.00000 0.00000 -0.63875 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63875 0.00000 9 3PZ 0.11329 0.75893 0.00000 0.00000 0.64857 10 4XX -0.54976 -0.35054 0.00000 0.00000 -0.10406 11 4YY -0.54976 -0.35054 0.00000 0.00000 -0.10406 12 4ZZ -0.66404 -0.53022 0.00000 0.00000 0.31898 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.04790 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.04790 0.00000 16 2 F 1S -0.06026 0.03391 0.00000 0.00000 0.00857 17 2S -1.27698 0.83974 0.00000 0.00000 0.04886 18 2PX 0.00000 0.00000 0.66516 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.66516 0.00000 20 2PZ 0.07754 -0.47209 0.00000 0.00000 0.58066 21 3S 2.33564 -1.44836 0.00000 0.00000 0.00379 22 3PX 0.00000 0.00000 -0.63875 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63875 0.00000 24 3PZ -0.11329 0.75893 0.00000 0.00000 -0.64857 25 4XX -0.54976 0.35054 0.00000 0.00000 -0.10406 26 4YY -0.54976 0.35054 0.00000 0.00000 -0.10406 27 4ZZ -0.66404 0.53022 0.00000 0.00000 0.31898 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04790 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04790 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24080 1.24080 1.54024 1.54024 1.60413 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07357 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13919 3 2PX 0.00000 -0.63334 0.00000 -0.06251 0.00000 4 2PY -0.63334 0.00000 -0.06251 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36920 6 3S 0.00000 0.00000 0.00000 0.00000 2.72318 7 3PX 0.00000 0.86929 0.00000 0.17327 0.00000 8 3PY 0.86929 0.00000 0.17327 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17755 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29444 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29444 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67271 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.10301 0.00000 0.63255 0.00000 15 4YZ 0.10301 0.00000 0.63255 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07357 17 2S 0.00000 0.00000 0.00000 0.00000 1.13919 18 2PX 0.00000 0.63334 0.00000 -0.06251 0.00000 19 2PY 0.63334 0.00000 -0.06251 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36920 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72318 22 3PX 0.00000 -0.86929 0.00000 0.17327 0.00000 23 3PY -0.86929 0.00000 0.17327 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17755 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29444 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29444 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67271 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.10301 0.00000 -0.63255 0.00000 30 4YZ 0.10301 0.00000 -0.63255 0.00000 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69320 1.69338 1.93362 1.93383 2.04156 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03409 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36160 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 0.00000 0.00000 0.00000 0.00000 0.42053 6 3S 0.00000 0.00000 0.00000 0.00000 0.19773 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 0.00000 0.00000 0.00000 0.00000 -0.27965 10 4XX 0.00000 0.59480 0.00000 0.63161 -0.31214 11 4YY 0.00000 -0.59480 0.00000 -0.63161 -0.31214 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53808 13 4XY 0.68681 0.00000 0.72932 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.03409 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36160 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.42053 21 3S 0.00000 0.00000 0.00000 0.00000 0.19773 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.27965 25 4XX 0.00000 0.59480 0.00000 -0.63161 -0.31214 26 4YY 0.00000 -0.59480 0.00000 0.63161 -0.31214 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53808 28 4XY 0.68681 0.00000 -0.72932 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGU)--V Eigenvalues -- 2.44355 2.44355 3.30185 3.45607 3.93665 1 1 F 1S 0.00000 0.00000 -0.35028 0.11368 -0.44531 2 2S 0.00000 0.00000 -0.42829 -0.60777 -1.62626 3 2PX 0.15231 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15231 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06231 0.04177 0.20960 6 3S 0.00000 0.00000 2.99156 0.63487 6.56027 7 3PX -0.41157 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41157 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07635 -1.54171 -1.90882 10 4XX 0.00000 0.00000 -1.42352 0.03519 -2.08611 11 4YY 0.00000 0.00000 -1.42352 0.03519 -2.08611 12 4ZZ 0.00000 0.00000 -1.12663 1.64455 -0.82668 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.86816 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86816 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.35028 -0.11368 0.44531 17 2S 0.00000 0.00000 -0.42829 0.60777 1.62626 18 2PX -0.15231 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15231 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06231 0.04177 0.20960 21 3S 0.00000 0.00000 2.99156 -0.63487 -6.56027 22 3PX 0.41157 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.41157 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07635 -1.54171 -1.90882 25 4XX 0.00000 0.00000 -1.42352 -0.03519 2.08611 26 4YY 0.00000 0.00000 -1.42352 -0.03519 2.08611 27 4ZZ 0.00000 0.00000 -1.12663 -1.64455 0.82668 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.86816 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.86816 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08819 2 2S -0.22237 0.59963 3 2PX 0.00000 0.00000 0.96033 4 2PY 0.00000 0.00000 0.00000 0.96033 5 2PZ -0.03202 0.04712 0.00000 0.00000 0.44516 6 3S -0.23042 0.57626 0.00000 0.00000 0.17512 7 3PX 0.00000 0.00000 0.63488 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63488 0.00000 9 3PZ -0.01582 0.02741 0.00000 0.00000 0.25673 10 4XX -0.01798 0.00773 0.00000 0.00000 -0.00439 11 4YY -0.01798 0.00773 0.00000 0.00000 -0.00439 12 4ZZ -0.02612 0.02494 0.00000 0.00000 -0.03972 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01456 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01456 0.00000 16 2 F 1S -0.00663 0.01648 0.00000 0.00000 0.00381 17 2S 0.01648 -0.04038 0.00000 0.00000 -0.03249 18 2PX 0.00000 0.00000 -0.09777 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09777 0.00000 20 2PZ -0.00381 0.03249 0.00000 0.00000 -0.43524 21 3S 0.03198 -0.08155 0.00000 0.00000 0.09325 22 3PX 0.00000 0.00000 -0.06836 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06836 0.00000 24 3PZ 0.00892 -0.00343 0.00000 0.00000 -0.25375 25 4XX 0.00053 -0.00150 0.00000 0.00000 -0.00559 26 4YY 0.00053 -0.00150 0.00000 0.00000 -0.00559 27 4ZZ -0.00270 0.01212 0.00000 0.00000 -0.04137 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01925 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01925 0.00000 6 7 8 9 10 6 3S 0.59403 7 3PX 0.00000 0.41973 8 3PY 0.00000 0.00000 0.41973 9 3PZ 0.09992 0.00000 0.00000 0.14889 10 4XX 0.00612 0.00000 0.00000 -0.00260 0.00028 11 4YY 0.00612 0.00000 0.00000 -0.00260 0.00028 12 4ZZ 0.01119 0.00000 0.00000 -0.02251 0.00091 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00954 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00954 0.00000 0.00000 16 2 F 1S 0.03198 0.00000 0.00000 -0.00892 0.00053 17 2S -0.08155 0.00000 0.00000 0.00343 -0.00150 18 2PX 0.00000 -0.06836 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.06836 0.00000 0.00000 20 2PZ -0.09325 0.00000 0.00000 -0.25375 0.00559 21 3S -0.08221 0.00000 0.00000 0.07530 -0.00349 22 3PX 0.00000 -0.04765 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04765 0.00000 0.00000 24 3PZ -0.07530 0.00000 0.00000 -0.14799 0.00293 25 4XX -0.00349 0.00000 0.00000 -0.00293 0.00003 26 4YY -0.00349 0.00000 0.00000 -0.00293 0.00003 27 4ZZ -0.00214 0.00000 0.00000 -0.02297 0.00058 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01266 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01266 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00091 0.00534 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00053 -0.00270 0.00000 0.00000 0.00000 17 2S -0.00150 0.01212 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01925 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01925 20 2PZ 0.00559 0.04137 0.00000 0.00000 0.00000 21 3S -0.00349 -0.00214 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01266 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01266 24 3PZ 0.00293 0.02297 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00058 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00058 0.00000 0.00000 0.00000 27 4ZZ 0.00058 0.00491 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00065 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00065 16 17 18 19 20 16 2 F 1S 2.08819 17 2S -0.22237 0.59963 18 2PX 0.00000 0.00000 0.96033 19 2PY 0.00000 0.00000 0.00000 0.96033 20 2PZ 0.03202 -0.04712 0.00000 0.00000 0.44516 21 3S -0.23042 0.57626 0.00000 0.00000 -0.17512 22 3PX 0.00000 0.00000 0.63488 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63488 0.00000 24 3PZ 0.01582 -0.02741 0.00000 0.00000 0.25673 25 4XX -0.01798 0.00773 0.00000 0.00000 0.00439 26 4YY -0.01798 0.00773 0.00000 0.00000 0.00439 27 4ZZ -0.02612 0.02494 0.00000 0.00000 0.03972 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01456 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01456 0.00000 21 22 23 24 25 21 3S 0.59403 22 3PX 0.00000 0.41973 23 3PY 0.00000 0.00000 0.41973 24 3PZ -0.09992 0.00000 0.00000 0.14889 25 4XX 0.00612 0.00000 0.00000 0.00260 0.00028 26 4YY 0.00612 0.00000 0.00000 0.00260 0.00028 27 4ZZ 0.01119 0.00000 0.00000 0.02251 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00954 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00954 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00091 0.00534 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08819 2 2S -0.05433 0.59963 3 2PX 0.00000 0.00000 0.96033 4 2PY 0.00000 0.00000 0.00000 0.96033 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44516 6 3S -0.03955 0.43998 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31713 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31713 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12824 10 4XX -0.00042 0.00346 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00346 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00045 0.00000 0.00000 0.00073 18 2PX 0.00000 0.00000 -0.00047 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00047 0.00000 20 2PZ 0.00000 0.00073 0.00000 0.00000 0.01816 21 3S 0.00048 -0.00875 0.00000 0.00000 -0.00971 22 3PX 0.00000 0.00000 -0.00448 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00448 0.00000 24 3PZ 0.00041 -0.00091 0.00000 0.00000 0.05073 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00011 26 4YY 0.00000 -0.00002 0.00000 0.00000 0.00011 27 4ZZ -0.00005 0.00202 0.00000 0.00000 0.00873 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00121 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00121 0.00000 6 7 8 9 10 6 3S 0.59403 7 3PX 0.00000 0.41973 8 3PY 0.00000 0.00000 0.41973 9 3PZ 0.00000 0.00000 0.00000 0.14889 10 4XX 0.00434 0.00000 0.00000 0.00000 0.00028 11 4YY 0.00434 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00793 0.00000 0.00000 0.00000 0.00030 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00048 0.00000 0.00000 0.00041 0.00000 17 2S -0.00875 0.00000 0.00000 -0.00091 -0.00002 18 2PX 0.00000 -0.00448 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00448 0.00000 0.00000 20 2PZ -0.00971 0.00000 0.00000 0.05073 0.00011 21 3S -0.02333 0.00000 0.00000 -0.03391 -0.00043 22 3PX 0.00000 -0.01352 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01352 0.00000 0.00000 24 3PZ -0.03391 0.00000 0.00000 0.06380 0.00080 25 4XX -0.00043 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00043 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01042 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00268 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00030 0.00534 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00202 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00121 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00121 20 2PZ 0.00011 0.00873 0.00000 0.00000 0.00000 21 3S -0.00043 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01042 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00008 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 27 4ZZ 0.00008 0.00230 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 17 18 19 20 16 2 F 1S 2.08819 17 2S -0.05433 0.59963 18 2PX 0.00000 0.00000 0.96033 19 2PY 0.00000 0.00000 0.00000 0.96033 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44516 21 3S -0.03955 0.43998 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31713 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31713 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12824 25 4XX -0.00042 0.00346 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00346 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.59403 22 3PX 0.00000 0.41973 23 3PY 0.00000 0.00000 0.41973 24 3PZ 0.00000 0.00000 0.00000 0.14889 25 4XX 0.00434 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00434 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00793 0.00000 0.00000 0.00000 0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00534 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99594 3 2PX 1.27372 4 2PY 1.27372 5 2PZ 0.64227 6 3S 0.93430 7 3PX 0.72154 8 3PY 0.72154 9 3PZ 0.36927 10 4XX 0.00859 11 4YY 0.00859 12 4ZZ 0.04732 13 4XY 0.00000 14 4XZ 0.00474 15 4YZ 0.00474 16 2 F 1S 1.99372 17 2S 0.99594 18 2PX 1.27372 19 2PY 1.27372 20 2PZ 0.64227 21 3S 0.93430 22 3PX 0.72154 23 3PY 0.72154 24 3PZ 0.36927 25 4XX 0.00859 26 4YY 0.00859 27 4ZZ 0.04732 28 4XY 0.00000 29 4XZ 0.00474 30 4YZ 0.00474 Condensed to atoms (all electrons): 1 2 1 F 8.928379 0.071621 2 F 0.071621 8.928379 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): = 51.6187 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= -9.2345 YY= -9.2345 ZZ= -8.3827 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2839 YY= -0.2839 ZZ= 0.5678 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= -4.7710 YYYY= -4.7710 ZZZZ= -27.4988 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5903 XXZZ= -6.0808 YYZZ= -6.0808 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.054002588915D+01 E-N=-5.373496403828D+02 KE= 1.981991252703D+02 Symmetry AG KE= 8.804379846344D+01 Symmetry B1G KE= 9.503413361816D-35 Symmetry B2G KE= 7.414776019083D+00 Symmetry B3G KE= 7.414776019083D+00 Symmetry AU KE= 1.565247221481D-34 Symmetry B1U KE= 8.303447679780D+01 Symmetry B2U KE= 6.145648985430D+00 Symmetry B3U KE= 6.145648985430D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797332 37.090237 2 (SGU)--O -24.797261 37.091577 3 (SGG)--O -1.336244 3.617160 4 (SGU)--O -1.090645 4.425661 5 (SGG)--O -0.587388 3.314502 6 (PIU)--O -0.523179 3.072824 7 (PIU)--O -0.523179 3.072824 8 (PIG)--O -0.392016 3.707388 9 (PIG)--O -0.392016 3.707388 10 (SGU)--V -0.127266 4.522968 11 (SGG)--V 0.839197 2.179868 12 (SGU)--V 0.964925 3.323612 13 (PIU)--V 1.062303 4.654264 14 (PIU)--V 1.062303 4.654264 15 (SGG)--V 1.238206 3.969467 16 (PIG)--V 1.240801 4.324335 17 (PIG)--V 1.240801 4.324335 18 (PIU)--V 1.540242 2.570034 19 (PIU)--V 1.540242 2.570034 20 (SGU)--V 1.604131 3.387715 21 (DLTG)--V 1.693205 2.672628 22 (DLTG)--V 1.693379 2.672628 23 (DLTU)--V 1.933625 2.943625 24 (DLTU)--V 1.933825 2.943625 25 (SGG)--V 2.041559 4.715188 26 (PIG)--V 2.443550 3.664898 27 (PIG)--V 2.443550 3.664898 28 (SGG)--V 3.301846 9.969040 29 (SGU)--V 3.456068 6.513540 30 (SGU)--V 3.936653 9.870536 Total kinetic energy from orbitals= 1.981991252703D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286395/Gau-27449.EIn" output file "/scratch/webmo-13362/286395/Gau-27449.EOu" message file "/scratch/webmo-13362/286395/Gau-27449.EMs" fchk file "/scratch/webmo-13362/286395/Gau-27449.EFC" mat. el file "/scratch/webmo-13362/286395/Gau-27449.EUF" Writing Wrt12E file "/scratch/webmo-13362/286395/Gau-27449.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 465 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: F2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 F 1 s Cor( 1s) 2.00000 -24.79725 2 F 1 s Val( 2s) 1.95242 -1.16146 3 F 1 s Ryd( 3s) 0.00217 1.37083 4 F 1 s Ryd( 4s) 0.00000 3.38273 5 F 1 px Val( 2p) 1.99911 -0.45671 6 F 1 px Ryd( 3p) 0.00011 1.16548 7 F 1 py Val( 2p) 1.99911 -0.45671 8 F 1 py Ryd( 3p) 0.00011 1.16548 9 F 1 pz Val( 2p) 1.04261 -0.40094 10 F 1 pz Ryd( 3p) 0.00078 1.34419 11 F 1 dxy Ryd( 3d) 0.00000 1.81341 12 F 1 dxz Ryd( 3d) 0.00078 1.97708 13 F 1 dyz Ryd( 3d) 0.00078 1.97708 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81360 15 F 1 dz2 Ryd( 3d) 0.00202 2.58511 16 F 2 s Cor( 1s) 2.00000 -24.79725 17 F 2 s Val( 2s) 1.95242 -1.16146 18 F 2 s Ryd( 3s) 0.00217 1.37083 19 F 2 s Ryd( 4s) 0.00000 3.38273 20 F 2 px Val( 2p) 1.99911 -0.45671 21 F 2 px Ryd( 3p) 0.00011 1.16548 22 F 2 py Val( 2p) 1.99911 -0.45671 23 F 2 py Ryd( 3p) 0.00011 1.16548 24 F 2 pz Val( 2p) 1.04261 -0.40094 25 F 2 pz Ryd( 3p) 0.00078 1.34419 26 F 2 dxy Ryd( 3d) 0.00000 1.81341 27 F 2 dxz Ryd( 3d) 0.00078 1.97708 28 F 2 dyz Ryd( 3d) 0.00078 1.97708 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81360 30 F 2 dz2 Ryd( 3d) 0.00202 2.58511 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- F 1 0.00000 2.00000 6.99325 0.00675 9.00000 F 2 0.00000 2.00000 6.99325 0.00675 9.00000 ==================================================================== * Total * 0.00000 4.00000 13.98651 0.01349 18.00000 Natural Population --------------------------------------------------------- Core 4.00000 (100.0000% of 4) Valence 13.98651 ( 99.9036% of 14) Natural Minimal Basis 17.98651 ( 99.9250% of 18) Natural Rydberg Basis 0.01349 ( 0.0750% 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 Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 17.99815 0.00185 2 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 13.99816 ( 99.987% of 14) ================== ============================= Total Lewis 17.99815 ( 99.990% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00185 ( 0.010% of 18) ================== ============================= Total non-Lewis 0.00185 ( 0.010% of 18) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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 2. (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 3. (1.99996) LP ( 1) F 1 s( 95.28%)p 0.05( 4.72%)d 0.00( 0.00%) 0.0000 0.9761 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2173 0.0009 0.0000 0.0000 0.0000 0.0000 0.0046 4. (1.99956) 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 0.9999 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0000 5. (1.99956) 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 0.9999 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0000 0.0000 6. (1.99996) LP ( 1) F 2 s( 95.28%)p 0.05( 4.72%)d 0.00( 0.00%) 0.0000 0.9761 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2173 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0046 7. (1.99956) 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 0.9999 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.0000 0.0000 0.0000 8. (1.99956) 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 0.9999 0.0067 0.0000 0.0000 0.0000 0.0000 0.0133 0.0000 0.0000 9. (2.00000) BD ( 1) F 1- F 2 ( 50.00%) 0.7071* F 1 s( 4.91%)p19.32( 94.89%)d 0.04( 0.19%) 0.0000 0.2168 -0.0460 0.0001 0.0000 0.0000 0.0000 0.0000 -0.9737 0.0279 0.0000 0.0000 0.0000 0.0000 0.0441 ( 50.00%) 0.7071* F 2 s( 4.91%)p19.32( 94.89%)d 0.04( 0.19%) 0.0000 0.2168 -0.0460 0.0001 0.0000 0.0000 0.0000 0.0000 0.9737 -0.0279 0.0000 0.0000 0.0000 0.0000 0.0441 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00000) BD*( 1) F 1- F 2 ( 50.00%) 0.7071* F 1 s( 4.91%)p19.32( 94.89%)d 0.04( 0.19%) ( 50.00%) -0.7071* F 2 s( 4.91%)p19.32( 94.89%)d 0.04( 0.19%) 11. (0.00044) RY ( 1) F 1 s( 0.00%)p 1.00( 3.62%)d26.59( 96.38%) 0.0000 0.0000 0.0000 0.0000 0.0118 0.1900 0.0000 0.0000 0.0000 0.0000 0.0000 0.9817 0.0000 0.0000 0.0000 12. (0.00044) RY ( 2) F 1 s( 0.00%)p 1.00( 3.62%)d26.59( 96.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.1900 0.0000 0.0000 0.0000 0.0000 0.9817 0.0000 0.0000 13. (0.00004) RY ( 3) F 1 s( 13.97%)p 0.13( 1.86%)d 6.02( 84.17%) 14. (0.00000) RY ( 4) F 1 s( 0.00%)p 1.00( 96.39%)d 0.04( 3.61%) 15. (0.00000) RY ( 5) F 1 s( 14.58%)p 5.86( 85.39%)d 0.00( 0.03%) 16. (0.00000) RY ( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY ( 7) F 1 s( 89.51%)p 0.03( 2.40%)d 0.09( 8.09%) 18. (0.00000) RY ( 8) F 1 s( 81.75%)p 0.13( 10.74%)d 0.09( 7.51%) 19. (0.00000) RY ( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY (10) F 1 s( 0.00%)p 1.00( 96.39%)d 0.04( 3.61%) 21. (0.00044) RY ( 1) F 2 s( 0.00%)p 1.00( 3.62%)d26.59( 96.38%) 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.1900 0.0000 0.0000 0.0000 0.0000 0.0000 0.9817 0.0000 0.0000 0.0000 22. (0.00044) RY ( 2) F 2 s( 0.00%)p 1.00( 3.62%)d26.59( 96.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.1900 0.0000 0.0000 0.0000 0.0000 0.9817 0.0000 0.0000 23. (0.00004) RY ( 3) F 2 s( 13.97%)p 0.13( 1.86%)d 6.02( 84.17%) 24. (0.00000) RY ( 4) F 2 s( 0.00%)p 1.00( 96.39%)d 0.04( 3.61%) 25. (0.00000) RY ( 5) F 2 s( 14.58%)p 5.86( 85.39%)d 0.00( 0.03%) 26. (0.00000) RY ( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY ( 7) F 2 s( 89.51%)p 0.03( 2.40%)d 0.09( 8.09%) 28. (0.00000) RY ( 8) F 2 s( 81.75%)p 0.13( 10.74%)d 0.09( 7.51%) 29. (0.00000) RY ( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (10) F 2 s( 0.00%)p 1.00( 96.39%)d 0.04( 3.61%) 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 =============================================================================== 4. LP ( 2) F 1 -- -- 90.1 180.0 -- -- -- -- 5. LP ( 3) F 1 -- -- 90.1 90.0 -- -- -- -- 7. LP ( 2) F 2 -- -- 89.9 180.0 -- -- -- -- 8. LP ( 3) F 2 -- -- 89.9 270.0 -- -- -- -- 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 ( 2) F 1 21. RY ( 1) F 2 0.66 2.38 0.035 5. LP ( 3) F 1 22. RY ( 2) F 2 0.66 2.38 0.035 7. LP ( 2) F 2 11. RY ( 1) F 1 0.66 2.38 0.035 8. LP ( 3) F 2 12. RY ( 2) F 1 0.66 2.38 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F2) ------ Lewis -------------------------------------- 1. CR ( 1) F 1 2.00000 -24.79725 2. CR ( 1) F 2 2.00000 -24.79725 3. LP ( 1) F 1 1.99996 -1.12797 4. LP ( 2) F 1 1.99956 -0.45707 21(v) 5. LP ( 3) F 1 1.99956 -0.45707 22(v) 6. LP ( 1) F 2 1.99996 -1.12797 7. LP ( 2) F 2 1.99956 -0.45707 11(v) 8. LP ( 3) F 2 1.99956 -0.45707 12(v) 9. BD ( 1) F 1- F 2 2.00000 -0.75826 ------ non-Lewis ---------------------------------- 10. BD*( 1) F 1- F 2 0.00000 -0.09886 11. RY ( 1) F 1 0.00044 1.92429 12. RY ( 2) F 1 0.00044 1.92429 13. RY ( 3) F 1 0.00004 2.53529 14. RY ( 4) F 1 0.00000 1.21863 15. RY ( 5) F 1 0.00000 1.54575 16. RY ( 6) F 1 0.00000 1.81341 17. RY ( 7) F 1 0.00000 1.70287 18. RY ( 8) F 1 0.00000 2.89310 19. RY ( 9) F 1 0.00000 1.81360 20. RY (10) F 1 0.00000 1.21863 21. RY ( 1) F 2 0.00044 1.92429 22. RY ( 2) F 2 0.00044 1.92429 23. RY ( 3) F 2 0.00004 2.53529 24. RY ( 4) F 2 0.00000 1.21863 25. RY ( 5) F 2 0.00000 1.54575 26. RY ( 6) F 2 0.00000 1.81341 27. RY ( 7) F 2 0.00000 1.70287 28. RY ( 8) F 2 0.00000 2.89310 29. RY ( 9) F 2 0.00000 1.81360 30. RY (10) F 2 0.00000 1.21863 ------------------------------- Total Lewis 17.99815 ( 99.9897%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00185 ( 0.0103%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 3 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 595014 words of 99985226 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00185, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00185 0.00023 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. F 3 1 2. F 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. F t 3.0000 1.0000 c --- 1.0000 i --- 0.0000 2. F t 1.0000 3.0000 c 1.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. F 1.0000 1.0000 0.0000 2. F 1.0000 1.0000 0.0000 $NRTSTR STR ! Wgt =100.00% LONE 1 3 2 3 END BOND S 1 2 END END $END Maximum scratch memory used by NBO was 886116 words (6.76 MB) Maximum scratch memory used by G09NBO was 12832 words (0.10 MB) Read Unf file /scratch/webmo-13362/286395/Gau-27449.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title F2 NAtoms= 2 NBasis= 30 NBsUse= 30 ICharg= 0 Multip= 1 NE= 18 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -199.498294028 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\F2\ZDANOVSKAIA\16-Aug-2018\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\F2 \\0,1\F\F,1,1.403514\\Version=EM64L-G09RevD.01\State=1-SGG\HF=-199.498 294\RMSD=1.312e-09\Dipole=0.,0.,0.\Quadrupole=-0.2110827,-0.2110827,0. 4221653,0.,0.,0.\PG=D*H [C*(F1.F1)]\\@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 0.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 16 16:25:26 2018.