Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6680. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mc2916\Desktop\1styearlab\CMQ_F2_opft_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------ optimisation of F2 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F 0. 0. 0.71 F 0. 0. -0.71 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.42 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.710000 2 9 0 0.000000 0.000000 -0.710000 --------------------------------------------------------------------- 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 0.710000 2 9 0 0.000000 0.000000 -0.710000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 26.3847754 26.3847754 Standard basis: 6-31G(d,p) (6D, 7F) 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 30.1854604900 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= 1.02D-02 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=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 (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=995001. 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) = -199.498048398 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 is 1-SGG. Alpha occ. eigenvalues -- -24.79837 -24.79830 -1.32828 -1.09463 -0.58412 Alpha occ. eigenvalues -- -0.51992 -0.51992 -0.39459 -0.39459 Alpha virt. eigenvalues -- -0.13825 0.83927 0.96801 1.05961 1.05961 Alpha virt. eigenvalues -- 1.24009 1.24009 1.24117 1.54117 1.54117 Alpha virt. eigenvalues -- 1.59716 1.69883 1.69883 1.92848 1.92848 Alpha virt. eigenvalues -- 2.00465 2.42464 2.42464 3.29908 3.46026 Alpha virt. eigenvalues -- 3.91833 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79837 -24.79830 -1.32828 -1.09463 -0.58412 1 1 F 1S 0.70228 0.70229 -0.15868 -0.17462 -0.04512 2 2S 0.01425 0.01436 0.36531 0.39982 0.08016 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 -0.00061 -0.00038 -0.08897 0.04756 0.45973 6 3S 0.00890 0.00885 0.29677 0.40906 0.19840 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 0.00013 0.00121 -0.03803 0.01432 0.27121 10 4XX -0.00527 -0.00511 0.00546 0.00591 -0.00415 11 4YY -0.00527 -0.00511 0.00546 0.00591 -0.00415 12 4ZZ -0.00504 -0.00628 0.03294 0.00865 -0.03628 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 0.70228 -0.70229 -0.15868 0.17462 -0.04512 17 2S 0.01425 -0.01436 0.36531 -0.39982 0.08016 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 0.00061 -0.00038 0.08897 0.04756 -0.45973 21 3S 0.00890 -0.00885 0.29677 -0.40906 0.19840 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 -0.00013 0.00121 0.03803 0.01432 -0.27121 25 4XX -0.00527 0.00511 0.00546 -0.00591 -0.00415 26 4YY -0.00527 0.00511 0.00546 -0.00591 -0.00415 27 4ZZ -0.00504 0.00628 0.03294 -0.00865 -0.03628 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 -- -0.51992 -0.51992 -0.39459 -0.39459 -0.13825 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04269 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14234 3 2PX 0.00000 0.46487 0.51365 0.00000 0.00000 4 2PY 0.46487 0.00000 0.00000 0.51365 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54694 6 3S 0.00000 0.00000 0.00000 0.00000 -0.14983 7 3PX 0.00000 0.30608 0.34048 0.00000 0.00000 8 3PY 0.30608 0.00000 0.00000 0.34048 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44124 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01947 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01947 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00171 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01751 0.00226 0.00000 0.00000 15 4YZ -0.01751 0.00000 0.00000 0.00226 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04269 17 2S 0.00000 0.00000 0.00000 0.00000 0.14234 18 2PX 0.00000 0.46487 -0.51365 0.00000 0.00000 19 2PY 0.46487 0.00000 0.00000 -0.51365 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54694 21 3S 0.00000 0.00000 0.00000 0.00000 0.14983 22 3PX 0.00000 0.30608 -0.34048 0.00000 0.00000 23 3PY 0.30608 0.00000 0.00000 -0.34048 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44124 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01947 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01947 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00171 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01751 0.00226 0.00000 0.00000 30 4YZ 0.01751 0.00000 0.00000 0.00226 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (PIG)--V Eigenvalues -- 0.83927 0.96801 1.05961 1.05961 1.24009 1 1 F 1S -0.06000 -0.03510 0.00000 0.00000 0.00000 2 2S -1.27813 -0.85791 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.66370 0.00000 -0.63349 4 2PY 0.00000 0.00000 0.00000 0.66370 0.00000 5 2PZ -0.07573 -0.46964 0.00000 0.00000 0.00000 6 3S 2.33991 1.50413 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.63899 0.00000 0.86441 8 3PY 0.00000 0.00000 0.00000 -0.63899 0.00000 9 3PZ 0.11667 0.72556 0.00000 0.00000 0.00000 10 4XX -0.55097 -0.35980 0.00000 0.00000 0.00000 11 4YY -0.55097 -0.35980 0.00000 0.00000 0.00000 12 4ZZ -0.66379 -0.52293 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.05367 0.00000 0.10497 15 4YZ 0.00000 0.00000 0.00000 0.05367 0.00000 16 2 F 1S -0.06000 0.03510 0.00000 0.00000 0.00000 17 2S -1.27813 0.85791 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.66370 0.00000 0.63349 19 2PY 0.00000 0.00000 0.00000 0.66370 0.00000 20 2PZ 0.07573 -0.46964 0.00000 0.00000 0.00000 21 3S 2.33991 -1.50413 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.63899 0.00000 -0.86441 23 3PY 0.00000 0.00000 0.00000 -0.63899 0.00000 24 3PZ -0.11667 0.72556 0.00000 0.00000 0.00000 25 4XX -0.55097 0.35980 0.00000 0.00000 0.00000 26 4YY -0.55097 0.35980 0.00000 0.00000 0.00000 27 4ZZ -0.66379 0.52293 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.05367 0.00000 0.10497 30 4YZ 0.00000 0.00000 0.00000 -0.05367 0.00000 16 17 18 19 20 (PIG)--V (SGG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24009 1.24117 1.54117 1.54117 1.59716 1 1 F 1S 0.00000 0.00811 0.00000 0.00000 -0.07258 2 2S 0.00000 0.05518 0.00000 0.00000 -1.12010 3 2PX 0.00000 0.00000 -0.07050 0.00000 0.00000 4 2PY -0.63349 0.00000 0.00000 -0.07050 0.00000 5 2PZ 0.00000 -0.58603 0.00000 0.00000 0.37285 6 3S 0.00000 -0.00774 0.00000 0.00000 2.65551 7 3PX 0.00000 0.00000 0.17743 0.00000 0.00000 8 3PY 0.86441 0.00000 0.00000 0.17743 0.00000 9 3PZ 0.00000 0.64739 0.00000 0.00000 -1.15234 10 4XX 0.00000 -0.10085 0.00000 0.00000 -0.28742 11 4YY 0.00000 -0.10085 0.00000 0.00000 -0.28742 12 4ZZ 0.00000 0.32023 0.00000 0.00000 -0.67360 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.63436 0.00000 0.00000 15 4YZ 0.10497 0.00000 0.00000 0.63436 0.00000 16 2 F 1S 0.00000 0.00811 0.00000 0.00000 0.07258 17 2S 0.00000 0.05518 0.00000 0.00000 1.12010 18 2PX 0.00000 0.00000 -0.07050 0.00000 0.00000 19 2PY 0.63349 0.00000 0.00000 -0.07050 0.00000 20 2PZ 0.00000 0.58603 0.00000 0.00000 0.37285 21 3S 0.00000 -0.00774 0.00000 0.00000 -2.65551 22 3PX 0.00000 0.00000 0.17743 0.00000 0.00000 23 3PY -0.86441 0.00000 0.00000 0.17743 0.00000 24 3PZ 0.00000 -0.64739 0.00000 0.00000 -1.15234 25 4XX 0.00000 -0.10085 0.00000 0.00000 0.28742 26 4YY 0.00000 -0.10085 0.00000 0.00000 0.28742 27 4ZZ 0.00000 0.32023 0.00000 0.00000 0.67360 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.63436 0.00000 0.00000 30 4YZ 0.10497 0.00000 0.00000 -0.63436 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69883 1.69883 1.92848 1.92848 2.00465 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03624 2 2S 0.00000 0.00000 0.00000 0.00000 -0.34259 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 0.40982 6 3S 0.00000 0.00000 0.00000 0.00000 0.16779 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 -0.26851 10 4XX 0.59588 0.00000 0.63031 0.00000 -0.30072 11 4YY -0.59588 0.00000 -0.63031 0.00000 -0.30072 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.54627 13 4XY 0.00000 0.68806 0.00000 0.72782 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 0.03624 17 2S 0.00000 0.00000 0.00000 0.00000 -0.34259 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 -0.40982 21 3S 0.00000 0.00000 0.00000 0.00000 0.16779 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 0.26851 25 4XX 0.59588 0.00000 -0.63031 0.00000 -0.30072 26 4YY -0.59588 0.00000 0.63031 0.00000 -0.30072 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.54627 28 4XY 0.00000 0.68806 0.00000 -0.72782 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 -- 2.42464 2.42464 3.29908 3.46026 3.91833 1 1 F 1S 0.00000 0.00000 -0.34953 0.11176 -0.44306 2 2S 0.00000 0.00000 -0.42619 -0.61480 -1.59761 3 2PX 0.15407 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15407 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06400 0.06487 0.21659 6 3S 0.00000 0.00000 2.98910 0.60944 6.42531 7 3PX -0.40050 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.40050 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07275 -1.49932 -1.82929 10 4XX 0.00000 0.00000 -1.42140 0.02505 -2.07113 11 4YY 0.00000 0.00000 -1.42140 0.02505 -2.07113 12 4ZZ 0.00000 0.00000 -1.12776 1.60752 -0.84989 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.85826 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.85826 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.34953 -0.11176 0.44306 17 2S 0.00000 0.00000 -0.42619 0.61480 1.59761 18 2PX -0.15407 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15407 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06400 0.06487 0.21659 21 3S 0.00000 0.00000 2.98910 -0.60944 -6.42531 22 3PX 0.40050 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.40050 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07275 -1.49932 -1.82929 25 4XX 0.00000 0.00000 -1.42140 -0.02505 2.07113 26 4YY 0.00000 0.00000 -1.42140 -0.02505 2.07113 27 4ZZ 0.00000 0.00000 -1.12776 -1.60752 0.84989 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.85826 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.85826 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08824 2 2S -0.22261 0.60029 3 2PX 0.00000 0.00000 0.95988 4 2PY 0.00000 0.00000 0.00000 0.95988 5 2PZ -0.03125 0.04670 0.00000 0.00000 0.44306 6 3S -0.23002 0.57625 0.00000 0.00000 0.16851 7 3PX 0.00000 0.00000 0.63434 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63434 0.00000 9 3PZ -0.01552 0.02718 0.00000 0.00000 0.25749 10 4XX -0.01800 0.00775 0.00000 0.00000 -0.00421 11 4YY -0.01800 0.00775 0.00000 0.00000 -0.00421 12 4ZZ -0.02611 0.02485 0.00000 0.00000 -0.03838 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01396 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01396 0.00000 16 2 F 1S -0.00660 0.01631 0.00000 0.00000 0.00304 17 2S 0.01631 -0.03997 0.00000 0.00000 -0.02934 18 2PX 0.00000 0.00000 -0.09547 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09547 0.00000 20 2PZ -0.00304 0.02934 0.00000 0.00000 -0.43401 21 3S 0.03085 -0.07847 0.00000 0.00000 0.09070 22 3PX 0.00000 0.00000 -0.06520 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06520 0.00000 24 3PZ 0.00893 -0.00422 0.00000 0.00000 -0.25477 25 4XX 0.00048 -0.00140 0.00000 0.00000 -0.00534 26 4YY 0.00048 -0.00140 0.00000 0.00000 -0.00534 27 4ZZ -0.00242 0.01137 0.00000 0.00000 -0.04004 28 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0.00000 -0.00282 0.00003 26 4YY -0.00324 0.00000 0.00000 -0.00282 0.00003 27 4ZZ -0.00190 0.00000 0.00000 -0.02242 0.00055 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01225 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01225 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00027 12 4ZZ 0.00088 0.00508 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00062 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 16 2 F 1S 0.00048 -0.00242 0.00000 0.00000 0.00000 17 2S -0.00140 0.01137 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01860 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01860 20 2PZ 0.00534 0.04004 0.00000 0.00000 0.00000 21 3S -0.00324 -0.00190 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01225 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01225 24 3PZ 0.00282 0.02242 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00055 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00055 0.00000 0.00000 0.00000 27 4ZZ 0.00055 0.00462 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 -0.00060 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00060 16 17 18 19 20 16 2 F 1S 2.08824 17 2S -0.22261 0.60029 18 2PX 0.00000 0.00000 0.95988 19 2PY 0.00000 0.00000 0.00000 0.95988 20 2PZ 0.03125 -0.04670 0.00000 0.00000 0.44306 21 3S -0.23002 0.57625 0.00000 0.00000 -0.16851 22 3PX 0.00000 0.00000 0.63434 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63434 0.00000 24 3PZ 0.01552 -0.02718 0.00000 0.00000 0.25749 25 4XX -0.01800 0.00775 0.00000 0.00000 0.00421 26 4YY -0.01800 0.00775 0.00000 0.00000 0.00421 27 4ZZ -0.02611 0.02485 0.00000 0.00000 0.03838 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01396 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01396 0.00000 21 22 23 24 25 21 3S 0.58986 22 3PX 0.00000 0.41921 23 3PY 0.00000 0.00000 0.41921 24 3PZ -0.09678 0.00000 0.00000 0.15041 25 4XX 0.00624 0.00000 0.00000 0.00251 0.00027 26 4YY 0.00624 0.00000 0.00000 0.00251 0.00027 27 4ZZ 0.01203 0.00000 0.00000 0.02195 0.00088 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00918 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00918 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00027 27 4ZZ 0.00088 0.00508 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00062 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08824 2 2S -0.05439 0.60029 3 2PX 0.00000 0.00000 0.95988 4 2PY 0.00000 0.00000 0.00000 0.95988 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44306 6 3S -0.03948 0.43997 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31687 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31687 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12862 10 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01112 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 -0.00040 0.00000 0.00000 0.00059 18 2PX 0.00000 0.00000 -0.00041 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00041 0.00000 20 2PZ 0.00000 0.00059 0.00000 0.00000 0.01656 21 3S 0.00044 -0.00804 0.00000 0.00000 -0.00911 22 3PX 0.00000 0.00000 -0.00408 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00408 0.00000 24 3PZ 0.00039 -0.00108 0.00000 0.00000 0.05007 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00010 26 4YY 0.00000 -0.00002 0.00000 0.00000 0.00010 27 4ZZ -0.00004 0.00178 0.00000 0.00000 0.00807 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00108 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00108 0.00000 6 7 8 9 10 6 3S 0.58986 7 3PX 0.00000 0.41921 8 3PY 0.00000 0.00000 0.41921 9 3PZ 0.00000 0.00000 0.00000 0.15041 10 4XX 0.00442 0.00000 0.00000 0.00000 0.00027 11 4YY 0.00442 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00853 0.00000 0.00000 0.00000 0.00029 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 0.00044 0.00000 0.00000 0.00039 0.00000 17 2S -0.00804 0.00000 0.00000 -0.00108 -0.00002 18 2PX 0.00000 -0.00408 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00408 0.00000 0.00000 20 2PZ -0.00911 0.00000 0.00000 0.05007 0.00010 21 3S -0.02197 0.00000 0.00000 -0.03243 -0.00039 22 3PX 0.00000 -0.01225 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01225 0.00000 0.00000 24 3PZ -0.03243 0.00000 0.00000 0.06505 0.00075 25 4XX -0.00039 0.00000 0.00000 0.00075 0.00000 26 4YY -0.00039 0.00000 0.00000 0.00075 0.00000 27 4ZZ -0.00059 0.00000 0.00000 0.01009 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00252 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00252 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00027 12 4ZZ 0.00029 0.00508 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00062 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 16 2 F 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 17 2S -0.00002 0.00178 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00108 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00108 20 2PZ 0.00010 0.00807 0.00000 0.00000 0.00000 21 3S -0.00039 -0.00059 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00252 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00252 24 3PZ 0.00075 0.01009 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 27 4ZZ 0.00007 0.00213 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 0.00016 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 16 17 18 19 20 16 2 F 1S 2.08824 17 2S -0.05439 0.60029 18 2PX 0.00000 0.00000 0.95988 19 2PY 0.00000 0.00000 0.00000 0.95988 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44306 21 3S -0.03948 0.43997 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31687 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31687 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12862 25 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01112 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 0.58986 22 3PX 0.00000 0.41921 23 3PY 0.00000 0.00000 0.41921 24 3PZ 0.00000 0.00000 0.00000 0.15041 25 4XX 0.00442 0.00000 0.00000 0.00000 0.00027 26 4YY 0.00442 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00853 0.00000 0.00000 0.00000 0.00029 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 0.00027 27 4ZZ 0.00029 0.00508 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00062 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 Gross orbital populations: 1 1 1 F 1S 1.99373 2 2S 0.99675 3 2PX 1.27335 4 2PY 1.27335 5 2PZ 0.63806 6 3S 0.93525 7 3PX 0.72227 8 3PY 0.72227 9 3PZ 0.37262 10 4XX 0.00864 11 4YY 0.00864 12 4ZZ 0.04630 13 4XY 0.00000 14 4XZ 0.00439 15 4YZ 0.00439 16 2 F 1S 1.99373 17 2S 0.99675 18 2PX 1.27335 19 2PY 1.27335 20 2PZ 0.63806 21 3S 0.93525 22 3PX 0.72227 23 3PY 0.72227 24 3PZ 0.37262 25 4XX 0.00864 26 4YY 0.00864 27 4ZZ 0.04630 28 4XY 0.00000 29 4XZ 0.00439 30 4YZ 0.00439 Condensed to atoms (all electrons): 1 2 1 F 8.923180 0.076820 2 F 0.076820 8.923180 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): = 52.3544 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= -9.2438 YY= -9.2438 ZZ= -8.3476 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2987 YY= -0.2987 ZZ= 0.5974 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= -4.7788 YYYY= -4.7788 ZZZZ= -28.0038 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5929 XXZZ= -6.1854 YYZZ= -6.1854 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.018546048999D+01 E-N=-5.366221595062D+02 KE= 1.981639462297D+02 Symmetry AG KE= 8.803149552997D+01 Symmetry B1G KE= 8.766759172086D-35 Symmetry B2G KE= 7.396298481546D+00 Symmetry B3G KE= 7.396298481546D+00 Symmetry AU KE= 1.427382525514D-34 Symmetry B1U KE= 8.302565832034D+01 Symmetry B2U KE= 6.157097708151D+00 Symmetry B3U KE= 6.157097708151D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.798367 37.090734 2 (SGU)--O -24.798301 37.091558 3 (SGG)--O -1.328279 3.624761 4 (SGU)--O -1.094627 4.421271 5 (SGG)--O -0.584121 3.300254 6 (PIU)--O -0.519917 3.078549 7 (PIU)--O -0.519917 3.078549 8 (PIG)--O -0.394593 3.698149 9 (PIG)--O -0.394593 3.698149 10 (SGU)--V -0.138251 4.487336 11 (SGG)--V 0.839266 2.181520 12 (SGU)--V 0.968013 3.324597 13 (PIU)--V 1.059611 4.640788 14 (PIU)--V 1.059611 4.640788 15 (PIG)--V 1.240094 4.326521 16 (PIG)--V 1.240094 4.326521 17 (SGG)--V 1.241171 4.015180 18 (PIU)--V 1.541171 2.570645 19 (PIU)--V 1.541171 2.570645 20 (SGU)--V 1.597160 3.386245 21 (DLTG)--V 1.698825 2.677560 22 (DLTG)--V 1.698826 2.677560 23 (DLTU)--V 1.928476 2.936999 24 (DLTU)--V 1.928476 2.936999 25 (SGG)--V 2.004654 4.627865 26 (PIG)--V 2.424638 3.647155 27 (PIG)--V 2.424638 3.647155 28 (SGG)--V 3.299076 9.945967 29 (SGU)--V 3.460256 6.503565 30 (SGU)--V 3.918334 9.877176 Total kinetic energy from orbitals= 1.981639462297D+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 Analyzing the SCF density Job title: optimisation of F2 Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 2.00000 -24.70166 2 F 1 S Val( 2S) 1.95569 -1.25643 3 F 1 S Ryd( 3S) 0.00191 1.39434 4 F 1 S Ryd( 4S) 0.00000 3.40037 5 F 1 px Val( 2p) 1.99932 -0.45657 6 F 1 px Ryd( 3p) 0.00009 1.18716 7 F 1 py Val( 2p) 1.99932 -0.45657 8 F 1 py Ryd( 3p) 0.00009 1.18716 9 F 1 pz Val( 2p) 1.03959 -0.40446 10 F 1 pz Ryd( 3p) 0.00061 1.55212 11 F 1 dxy Ryd( 3d) 0.00000 1.81365 12 F 1 dxz Ryd( 3d) 0.00059 1.94490 13 F 1 dyz Ryd( 3d) 0.00059 1.94490 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81365 15 F 1 dz2 Ryd( 3d) 0.00220 2.30871 16 F 2 S Cor( 1S) 2.00000 -24.70166 17 F 2 S Val( 2S) 1.95569 -1.25643 18 F 2 S Ryd( 3S) 0.00191 1.39434 19 F 2 S Ryd( 4S) 0.00000 3.40037 20 F 2 px Val( 2p) 1.99932 -0.45657 21 F 2 px Ryd( 3p) 0.00009 1.18716 22 F 2 py Val( 2p) 1.99932 -0.45657 23 F 2 py Ryd( 3p) 0.00009 1.18716 24 F 2 pz Val( 2p) 1.03959 -0.40446 25 F 2 pz Ryd( 3p) 0.00061 1.55212 26 F 2 dxy Ryd( 3d) 0.00000 1.81365 27 F 2 dxz Ryd( 3d) 0.00059 1.94490 28 F 2 dyz Ryd( 3d) 0.00059 1.94490 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81365 30 F 2 dz2 Ryd( 3d) 0.00220 2.30871 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 2.00000 6.99393 0.00607 9.00000 F 2 0.00000 2.00000 6.99393 0.00607 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98786 0.01215 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9998% of 4) Valence 13.98786 ( 99.9133% of 14) Natural Minimal Basis 17.98785 ( 99.9325% of 18) Natural Rydberg Basis 0.01215 ( 0.0675% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.96)2p( 5.04) F 2 [core]2S( 1.96)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 17.99899 0.00101 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99900 ( 99.993% of 14) ================== ============================ Total Lewis 17.99899 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00101 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00101 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.56%)p20.86( 95.22%)d 0.05( 0.21%) 0.0000 -0.2093 0.0432 0.0000 0.0000 0.0000 0.0000 0.0000 0.9755 -0.0246 0.0000 0.0000 0.0000 0.0000 -0.0460 ( 50.00%) 0.7071* F 2 s( 4.56%)p20.86( 95.22%)d 0.05( 0.21%) 0.0000 -0.2093 0.0432 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9755 0.0246 0.0000 0.0000 0.0000 0.0000 -0.0460 2. (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 3. (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 4. (1.99994) LP ( 1) F 1 s( 95.60%)p 0.05( 4.40%)d 0.00( 0.00%) 0.0000 0.9777 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.2097 0.0010 0.0000 0.0000 0.0000 0.0000 0.0035 5. (1.99978) 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 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0000 6. (1.99978) 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 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0140 0.0000 0.0000 7. (1.99994) LP ( 1) F 2 s( 95.60%)p 0.05( 4.40%)d 0.00( 0.00%) 0.0000 0.9777 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2097 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0035 8. (1.99978) 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 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 0.0000 9. (1.99978) 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 0.0059 0.0000 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 10. (0.00022) RY*( 1) F 1 s( 0.00%)p 1.00( 7.33%)d12.63( 92.67%) 0.0000 0.0000 0.0000 0.0000 0.0118 0.2706 0.0000 0.0000 0.0000 0.0000 0.0000 0.9626 0.0000 0.0000 0.0000 11. (0.00022) RY*( 2) F 1 s( 0.00%)p 1.00( 7.33%)d12.63( 92.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.2706 0.0000 0.0000 0.0000 0.0000 0.9626 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 0.73%)p 4.64( 3.39%)d99.99( 95.88%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 92.68%)d 0.08( 7.32%) 14. (0.00000) RY*( 5) F 1 s( 0.03%)p99.99( 96.78%)d99.99( 3.19%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 99.49%)p 0.00( 0.21%)d 0.00( 0.31%) 17. (0.00000) RY*( 8) F 1 s( 99.59%)p 0.00( 0.00%)d 0.00( 0.41%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 92.68%)d 0.08( 7.32%) 20. (0.00022) RY*( 1) F 2 s( 0.00%)p 1.00( 7.33%)d12.63( 92.67%) 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.2706 0.0000 0.0000 0.0000 0.0000 0.0000 0.9626 0.0000 0.0000 0.0000 21. (0.00022) RY*( 2) F 2 s( 0.00%)p 1.00( 7.33%)d12.63( 92.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.2706 0.0000 0.0000 0.0000 0.0000 0.9626 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 0.73%)p 4.64( 3.39%)d99.99( 95.88%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 92.68%)d 0.08( 7.32%) 24. (0.00000) RY*( 5) F 2 s( 0.03%)p99.99( 96.78%)d99.99( 3.19%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 99.49%)p 0.00( 0.21%)d 0.00( 0.31%) 27. (0.00000) RY*( 8) F 2 s( 99.59%)p 0.00( 0.00%)d 0.00( 0.41%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 92.68%)d 0.08( 7.32%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.56%)p20.86( 95.22%)d 0.05( 0.21%) ( 50.00%) -0.7071* F 2 s( 4.56%)p20.86( 95.22%)d 0.05( 0.21%) 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 None above threshold 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 -0.75821 2. CR ( 1) F 1 2.00000 -24.70166 3. CR ( 1) F 2 2.00000 -24.70166 4. LP ( 1) F 1 1.99994 -1.22090 5. LP ( 2) F 1 1.99978 -0.45701 6. LP ( 3) F 1 1.99978 -0.45701 7. LP ( 1) F 2 1.99994 -1.22090 8. LP ( 2) F 2 1.99978 -0.45701 9. LP ( 3) F 2 1.99978 -0.45701 10. RY*( 1) F 1 0.00022 1.83690 11. RY*( 2) F 1 0.00022 1.83690 12. RY*( 3) F 1 0.00007 2.52708 13. RY*( 4) F 1 0.00000 1.29560 14. RY*( 5) F 1 0.00000 1.39640 15. RY*( 6) F 1 0.00000 1.81365 16. RY*( 7) F 1 0.00000 1.33990 17. RY*( 8) F 1 0.00000 3.38722 18. RY*( 9) F 1 0.00000 1.81365 19. RY*( 10) F 1 0.00000 1.29560 20. RY*( 1) F 2 0.00022 1.83690 21. RY*( 2) F 2 0.00022 1.83690 22. RY*( 3) F 2 0.00007 2.52708 23. RY*( 4) F 2 0.00000 1.29560 24. RY*( 5) F 2 0.00000 1.39640 25. RY*( 6) F 2 0.00000 1.81365 26. RY*( 7) F 2 0.00000 1.33990 27. RY*( 8) F 2 0.00000 3.38722 28. RY*( 9) F 2 0.00000 1.81365 29. RY*( 10) F 2 0.00000 1.29560 30. BD*( 1) F 1 - F 2 0.00000 -0.11187 ------------------------------- Total Lewis 17.99899 ( 99.9944%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00101 ( 0.0056%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.012460068 2 9 0.000000000 0.000000000 0.012460068 ------------------------------------------------------------------- Cartesian Forces: Max 0.012460068 RMS 0.007193824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012460068 RMS 0.012460068 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.42460 ITU= 0 Eigenvalues --- 0.42460 RFO step: Lambda=-3.65328612D-04 EMin= 4.24603555D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02073234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.98D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68341 -0.01246 0.00000 -0.02932 -0.02932 2.65409 Item Value Threshold Converged? Maximum Force 0.012460 0.000450 NO RMS Force 0.012460 0.000300 NO Maximum Displacement 0.014660 0.001800 NO RMS Displacement 0.020732 0.001200 NO Predicted change in Energy=-1.828213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.702242 2 9 0 0.000000 0.000000 -0.702242 --------------------------------------------------------------------- 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 0.702242 2 9 0 0.000000 0.000000 -0.702242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 26.9709447 26.9709447 Standard basis: 6-31G(d,p) (6D, 7F) 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 30.5189216436 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= 9.87D-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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mc2916\Desktop\1styearlab\CMQ_F2_opft_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -199.498250555 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.001154312 2 9 0.000000000 0.000000000 0.001154312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154312 RMS 0.000666442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001154312 RMS 0.001154312 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.02D-04 DEPred=-1.83D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 5.0454D-01 8.7960D-02 Trust test= 1.11D+00 RLast= 2.93D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.38560 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.38560 RFO step: Lambda= 0.00000000D+00 EMin= 3.85599394D-01 Quartic linear search produced a step of 0.09710. Iteration 1 RMS(Cart)= 0.00201306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.72D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65409 -0.00115 -0.00285 0.00000 -0.00285 2.65124 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.001423 0.001800 YES RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-1.723599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701489 2 9 0 0.000000 0.000000 -0.701489 --------------------------------------------------------------------- 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 0.701489 2 9 0 0.000000 0.000000 -0.701489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288984 27.0288984 Standard basis: 6-31G(d,p) (6D, 7F) 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 30.5516927557 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= 9.83D-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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mc2916\Desktop\1styearlab\CMQ_F2_opft_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -199.498252200 A.U. after 6 cycles NFock= 6 Conv=0.27D-09 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.000000331 2 9 0.000000000 0.000000000 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000331 RMS 0.000000191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000331 RMS 0.000000331 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.65D-06 DEPred=-1.72D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-03 DXNew= 5.0454D-01 8.5407D-03 Trust test= 9.54D-01 RLast= 2.85D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.40558 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.40558 RFO step: Lambda= 0.00000000D+00 EMin= 4.05579200D-01 Quartic linear search produced a step of -0.00029. Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-23 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00000 0.00000 0.00000 2.65125 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.347176D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701489 2 9 0 0.000000 0.000000 -0.701489 --------------------------------------------------------------------- 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 0.701489 2 9 0 0.000000 0.000000 -0.701489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288984 27.0288984 ********************************************************************** 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 -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 Alpha occ. eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 Alpha virt. eigenvalues -- -0.12691 0.83923 0.96482 1.06241 1.06241 Alpha virt. eigenvalues -- 1.23810 1.24085 1.24085 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60442 1.69303 1.69303 1.93381 1.93381 Alpha virt. eigenvalues -- 2.04276 2.44418 2.44418 3.30174 3.45591 Alpha virt. eigenvalues -- 3.93746 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04636 2 2S 0.01427 0.01436 0.36460 0.39976 0.08165 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 -0.09299 0.04987 0.45987 6 3S 0.00891 0.00879 0.29281 0.41109 0.20527 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 -0.03923 0.01499 0.26955 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03398 0.00823 -0.03726 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 -0.15827 0.17460 -0.04636 17 2S 0.01427 -0.01436 0.36460 -0.39976 0.08165 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 0.09299 0.04987 -0.45987 21 3S 0.00891 -0.00879 0.29281 -0.41109 0.20527 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 0.03923 0.01499 -0.26955 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03398 -0.00823 -0.03726 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 -- -0.52329 -0.52329 -0.39193 -0.39193 -0.12691 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04430 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14651 3 2PX 0.46435 0.00000 0.51434 0.00000 0.00000 4 2PY 0.00000 0.46435 0.00000 0.51434 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16226 7 3PX 0.30496 0.00000 0.34187 0.00000 0.00000 8 3PY 0.00000 0.30496 0.00000 0.34187 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01966 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01966 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 -0.01822 0.00000 0.00228 0.00000 0.00000 15 4YZ 0.00000 -0.01822 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04430 17 2S 0.00000 0.00000 0.00000 0.00000 0.14651 18 2PX 0.46435 0.00000 -0.51434 0.00000 0.00000 19 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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 0.00203 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 0.00875 0.00000 0.00000 0.00000 21 3S -0.00044 -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 0.01043 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 0.00231 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 2.08818 17 2S -0.05432 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 21 3S -0.03955 0.43995 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 25 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00347 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 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ 0.00000 0.00000 0.00000 0.14884 25 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00792 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 0.00535 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 0.99593 3 2PX 1.27373 4 2PY 1.27373 5 2PZ 0.64241 6 3S 0.93419 7 3PX 0.72152 8 3PY 0.72152 9 3PZ 0.36916 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04736 13 4XY 0.00000 14 4XZ 0.00475 15 4YZ 0.00475 16 2 F 1S 1.99372 17 2S 0.99593 18 2PX 1.27373 19 2PY 1.27373 20 2PZ 0.64241 21 3S 0.93419 22 3PX 0.72152 23 3PY 0.72152 24 3PZ 0.36916 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04736 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928522 0.071478 2 F 0.071478 8.928522 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): = 51.5949 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= -9.2342 YY= -9.2342 ZZ= -8.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2834 YY= -0.2834 ZZ= 0.5669 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= -4.7707 YYYY= -4.7707 ZZZZ= -27.4824 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0774 YYZZ= -6.0774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055169275569D+01 E-N=-5.373731894354D+02 KE= 1.982000190713D+02 Symmetry AG KE= 8.804414675926D+01 Symmetry B1G KE= 9.528217437267D-35 Symmetry B2G KE= 7.415383852724D+00 Symmetry B3G KE= 7.415383852724D+00 Symmetry AU KE= 1.569949468336D-34 Symmetry B1U KE= 8.303460616230D+01 Symmetry B2U KE= 6.145249222140D+00 Symmetry B3U KE= 6.145249222140D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797312 37.090221 2 (SGU)--O -24.797241 37.091578 3 (SGG)--O -1.336512 3.616885 4 (SGU)--O -1.090514 4.425725 5 (SGG)--O -0.587500 3.314967 6 (PIU)--O -0.523288 3.072625 7 (PIU)--O -0.523288 3.072625 8 (PIG)--O -0.391926 3.707692 9 (PIG)--O -0.391926 3.707692 10 (SGU)--V -0.126905 4.524155 11 (SGG)--V 0.839226 2.179888 12 (SGU)--V 0.964821 3.323652 13 (PIU)--V 1.062415 4.654709 14 (PIU)--V 1.062415 4.654709 15 (SGG)--V 1.238097 3.967971 16 (PIG)--V 1.240853 4.324247 17 (PIG)--V 1.240853 4.324247 18 (PIU)--V 1.540214 2.570033 19 (PIU)--V 1.540214 2.570033 20 (SGU)--V 1.604419 3.387863 21 (DLTG)--V 1.693033 2.672467 22 (DLTG)--V 1.693033 2.672467 23 (DLTU)--V 1.933810 2.943844 24 (DLTU)--V 1.933811 2.943844 25 (SGG)--V 2.042757 4.717856 26 (PIG)--V 2.444177 3.665486 27 (PIG)--V 2.444177 3.665486 28 (SGG)--V 3.301741 9.969941 29 (SGU)--V 3.455914 6.515324 30 (SGU)--V 3.937462 9.868731 Total kinetic energy from orbitals= 1.982000190713D+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 Analyzing the SCF density Job title: optimisation of F2 Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.69725 2 F 1 S Val( 2S) 1.95214 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41038 4 F 1 S Ryd( 4S) 0.00000 3.39966 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18885 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18885 9 F 1 pz Val( 2p) 1.04266 -0.40409 10 F 1 pz Ryd( 3p) 0.00069 1.55320 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95421 13 F 1 dyz Ryd( 3d) 0.00065 1.95421 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31973 16 F 2 S Cor( 1S) 1.99999 -24.69725 17 F 2 S Val( 2S) 1.95214 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41038 19 F 2 S Ryd( 4S) 0.00000 3.39966 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18885 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18885 24 F 2 pz Val( 2p) 1.04266 -0.40409 25 F 2 pz Ryd( 3p) 0.00069 1.55320 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95421 28 F 2 dyz Ryd( 3d) 0.00065 1.95421 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31973 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00671 9.00000 F 2 0.00000 1.99999 6.99329 0.00671 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98658 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98658 ( 99.9042% of 14) Natural Minimal Basis 17.98657 ( 99.9254% of 18) Natural Rydberg Basis 0.01343 ( 0.0746% 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 17.99886 0.00114 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99886 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00114 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00114 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 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 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 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) 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 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) 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 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2180 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) 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 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) 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 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.29%)p 2.88( 3.70%)d73.93( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.93( 3.48%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 17. (0.00000) RY*( 8) F 1 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.29%)p 2.88( 3.70%)d73.93( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.93( 3.48%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 27. (0.00000) RY*( 8) F 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 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 None above threshold 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 -0.77575 2. CR ( 1) F 1 1.99999 -24.69725 3. CR ( 1) F 2 1.99999 -24.69725 4. LP ( 1) F 1 1.99993 -1.21922 5. LP ( 2) F 1 1.99975 -0.45733 6. LP ( 3) F 1 1.99975 -0.45733 7. LP ( 1) F 2 1.99993 -1.21922 8. LP ( 2) F 2 1.99975 -0.45733 9. LP ( 3) F 2 1.99975 -0.45733 10. RY*( 1) F 1 0.00025 1.81587 11. RY*( 2) F 1 0.00025 1.81587 12. RY*( 3) F 1 0.00007 2.58021 13. RY*( 4) F 1 0.00000 1.32767 14. RY*( 5) F 1 0.00000 1.38530 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32738 17. RY*( 8) F 1 0.00000 3.38452 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32767 20. RY*( 1) F 2 0.00025 1.81587 21. RY*( 2) F 2 0.00025 1.81587 22. RY*( 3) F 2 0.00007 2.58021 23. RY*( 4) F 2 0.00000 1.32767 24. RY*( 5) F 2 0.00000 1.38530 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32738 27. RY*( 8) F 2 0.00000 3.38452 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32767 30. BD*( 1) F 1 - F 2 0.00000 -0.09768 ------------------------------- Total Lewis 17.99886 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00114 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-124|FOpt|RB3LYP|6-31G(d,p)|F2|MC2916|17-Mar -2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||optimisation of F2||0,1|F,0.,0.,0.7014890179| F,0.,0.,-0.7014890179||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199.49 82522|RMSD=2.723e-010|RMSF=1.909e-007|Dipole=0.,0.,0.|Quadrupole=-0.21 07278,-0.2107278,0.4214555,0.,0.,0.|PG=D*H [C*(F1.F1)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 11:44:44 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mc2916\Desktop\1styearlab\CMQ_F2_opft_pop.chk" ------------------ optimisation of F2 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,0.,0.,0.7014890179 F,0,0.,0.,-0.7014890179 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701489 2 9 0 0.000000 0.000000 -0.701489 --------------------------------------------------------------------- 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 0.701489 2 9 0 0.000000 0.000000 -0.701489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288984 27.0288984 Standard basis: 6-31G(d,p) (6D, 7F) 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 30.5516927557 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= 9.83D-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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mc2916\Desktop\1styearlab\CMQ_F2_opft_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -199.498252200 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971154. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 3.15D-15 1.67D-08 XBig12= 9.07D+00 2.96D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.15D-15 1.67D-08 XBig12= 3.30D+00 8.10D-01. 6 vectors produced by pass 2 Test12= 3.15D-15 1.67D-08 XBig12= 1.10D-01 2.04D-01. 6 vectors produced by pass 3 Test12= 3.15D-15 1.67D-08 XBig12= 8.58D-04 1.36D-02. 6 vectors produced by pass 4 Test12= 3.15D-15 1.67D-08 XBig12= 1.40D-06 4.56D-04. 4 vectors produced by pass 5 Test12= 3.15D-15 1.67D-08 XBig12= 1.79D-10 5.45D-06. 1 vectors produced by pass 6 Test12= 3.15D-15 1.67D-08 XBig12= 8.91D-14 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 5.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 Alpha occ. eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 Alpha virt. eigenvalues -- -0.12691 0.83923 0.96482 1.06241 1.06241 Alpha virt. eigenvalues -- 1.23810 1.24085 1.24085 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60442 1.69303 1.69303 1.93381 1.93381 Alpha virt. eigenvalues -- 2.04276 2.44418 2.44418 3.30174 3.45591 Alpha virt. eigenvalues -- 3.93746 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04636 2 2S 0.01427 0.01436 0.36460 0.39976 0.08165 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 -0.09299 0.04987 0.45987 6 3S 0.00891 0.00879 0.29281 0.41109 0.20527 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 -0.03923 0.01499 0.26955 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03398 0.00823 -0.03726 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 -0.15827 0.17460 -0.04636 17 2S 0.01427 -0.01436 0.36460 -0.39976 0.08165 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 0.09299 0.04987 -0.45987 21 3S 0.00891 -0.00879 0.29281 -0.41109 0.20527 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 0.03923 0.01499 -0.26955 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03398 -0.00823 -0.03726 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 -- -0.52329 -0.52329 -0.39193 -0.39193 -0.12691 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04430 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14651 3 2PX 0.46435 0.00000 0.51434 0.00000 0.00000 4 2PY 0.00000 0.46435 0.00000 0.51434 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16226 7 3PX 0.30496 0.00000 0.34187 0.00000 0.00000 8 3PY 0.00000 0.30496 0.00000 0.34187 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01966 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01966 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 -0.01822 0.00000 0.00228 0.00000 0.00000 15 4YZ 0.00000 -0.01822 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04430 17 2S 0.00000 0.00000 0.00000 0.00000 0.14651 18 2PX 0.46435 0.00000 -0.51434 0.00000 0.00000 19 2PY 0.00000 0.46435 0.00000 -0.51434 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 21 3S 0.00000 0.00000 0.00000 0.00000 0.16226 22 3PX 0.30496 0.00000 -0.34187 0.00000 0.00000 23 3PY 0.00000 0.30496 0.00000 -0.34187 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01966 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01966 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 0.01822 0.00000 0.00228 0.00000 0.00000 30 4YZ 0.00000 0.01822 0.00000 0.00228 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96482 1.06241 1.06241 1.23810 1 1 F 1S -0.06026 -0.03385 0.00000 0.00000 0.00858 2 2S -1.27692 -0.83906 0.00000 0.00000 0.04865 3 2PX 0.00000 0.00000 0.66521 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66521 0.00000 5 2PZ -0.07761 -0.47218 0.00000 0.00000 -0.58049 6 3S 2.33543 1.44621 0.00000 0.00000 0.00420 7 3PX 0.00000 0.00000 -0.63874 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0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04770 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04770 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24085 1.24085 1.54021 1.54021 1.60442 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07356 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13963 3 2PX -0.63333 0.00000 -0.06223 0.00000 0.00000 4 2PY 0.00000 -0.63333 0.00000 -0.06223 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36904 6 3S 0.00000 0.00000 0.00000 0.00000 2.72466 7 3PX 0.86945 0.00000 0.17311 0.00000 0.00000 8 3PY 0.00000 0.86945 0.00000 0.17311 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17811 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29443 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29443 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67263 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.10297 0.00000 0.63249 0.00000 0.00000 15 4YZ 0.00000 0.10297 0.00000 0.63249 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07356 17 2S 0.00000 0.00000 0.00000 0.00000 1.13963 18 2PX 0.63333 0.00000 -0.06223 0.00000 0.00000 19 2PY 0.00000 0.63333 0.00000 -0.06223 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36904 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72466 22 3PX -0.86945 0.00000 0.17311 0.00000 0.00000 23 3PY 0.00000 -0.86945 0.00000 0.17311 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17811 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29443 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29443 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67263 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.10297 0.00000 -0.63249 0.00000 0.00000 30 4YZ 0.00000 0.10297 0.00000 -0.63249 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69303 1.69303 1.93381 1.93381 2.04276 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03400 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36227 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 0.42088 6 3S 0.00000 0.00000 0.00000 0.00000 0.19892 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 -0.28002 10 4XX 0.59476 0.00000 0.63165 0.00000 -0.31261 11 4YY -0.59476 0.00000 -0.63165 0.00000 -0.31261 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53775 13 4XY 0.00000 0.68677 0.00000 0.72937 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 0.03400 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36227 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 -0.42088 21 3S 0.00000 0.00000 0.00000 0.00000 0.19892 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 0.28002 25 4XX 0.59476 0.00000 -0.63165 0.00000 -0.31261 26 4YY -0.59476 0.00000 0.63165 0.00000 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0.00260 0.00028 27 4ZZ 0.01117 0.00000 0.00000 0.02253 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00956 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00956 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00091 0.00535 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 2.08818 2 2S -0.05432 0.59963 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 6 3S -0.03955 0.43995 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 10 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00347 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 0.01822 21 3S 0.00048 -0.00878 0.00000 0.00000 -0.00973 22 3PX 0.00000 0.00000 -0.00450 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00450 0.00000 24 3PZ 0.00041 -0.00090 0.00000 0.00000 0.05075 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 0.00203 0.00000 0.00000 0.00875 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 0.59405 7 3PX 0.00000 0.41975 8 3PY 0.00000 0.00000 0.41975 9 3PZ 0.00000 0.00000 0.00000 0.14884 10 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 11 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00792 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 -0.00878 0.00000 0.00000 -0.00090 -0.00002 18 2PX 0.00000 -0.00450 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00450 0.00000 0.00000 20 2PZ -0.00973 0.00000 0.00000 0.05075 0.00011 21 3S -0.02335 0.00000 0.00000 -0.03395 -0.00044 22 3PX 0.00000 -0.01356 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01356 0.00000 0.00000 24 3PZ -0.03395 0.00000 0.00000 0.06376 0.00080 25 4XX -0.00044 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00044 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01043 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 0.00535 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 0.00203 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 0.00875 0.00000 0.00000 0.00000 21 3S -0.00044 -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 0.01043 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 0.00231 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 2.08818 17 2S -0.05432 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 21 3S -0.03955 0.43995 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 25 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00347 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 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ 0.00000 0.00000 0.00000 0.14884 25 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00792 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 0.00535 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 0.99593 3 2PX 1.27373 4 2PY 1.27373 5 2PZ 0.64241 6 3S 0.93419 7 3PX 0.72152 8 3PY 0.72152 9 3PZ 0.36916 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04736 13 4XY 0.00000 14 4XZ 0.00475 15 4YZ 0.00475 16 2 F 1S 1.99372 17 2S 0.99593 18 2PX 1.27373 19 2PY 1.27373 20 2PZ 0.64241 21 3S 0.93419 22 3PX 0.72152 23 3PY 0.72152 24 3PZ 0.36916 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04736 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928522 0.071478 2 F 0.071478 8.928522 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 APT charges: 1 1 F 0.000000 2 F 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Electronic spatial extent (au): = 51.5949 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= -9.2342 YY= -9.2342 ZZ= -8.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2834 YY= -0.2834 ZZ= 0.5669 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= -4.7707 YYYY= -4.7707 ZZZZ= -27.4824 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0774 YYZZ= -6.0774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055169275569D+01 E-N=-5.373731894354D+02 KE= 1.982000190713D+02 Symmetry AG KE= 8.804414675926D+01 Symmetry B1G KE= 9.528217437267D-35 Symmetry B2G KE= 7.415383852724D+00 Symmetry B3G KE= 7.415383852724D+00 Symmetry AU KE= 1.569949468336D-34 Symmetry B1U KE= 8.303460616230D+01 Symmetry B2U KE= 6.145249222140D+00 Symmetry B3U KE= 6.145249222140D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797312 37.090221 2 (SGU)--O -24.797241 37.091578 3 (SGG)--O -1.336512 3.616885 4 (SGU)--O -1.090514 4.425725 5 (SGG)--O -0.587500 3.314967 6 (PIU)--O -0.523288 3.072625 7 (PIU)--O -0.523288 3.072625 8 (PIG)--O -0.391926 3.707692 9 (PIG)--O -0.391926 3.707692 10 (SGU)--V -0.126905 4.524155 11 (SGG)--V 0.839226 2.179888 12 (SGU)--V 0.964821 3.323652 13 (PIU)--V 1.062415 4.654709 14 (PIU)--V 1.062415 4.654709 15 (SGG)--V 1.238097 3.967971 16 (PIG)--V 1.240853 4.324247 17 (PIG)--V 1.240853 4.324247 18 (PIU)--V 1.540214 2.570033 19 (PIU)--V 1.540214 2.570033 20 (SGU)--V 1.604419 3.387863 21 (DLTG)--V 1.693033 2.672467 22 (DLTG)--V 1.693033 2.672467 23 (DLTU)--V 1.933810 2.943844 24 (DLTU)--V 1.933811 2.943844 25 (SGG)--V 2.042757 4.717856 26 (PIG)--V 2.444177 3.665486 27 (PIG)--V 2.444177 3.665486 28 (SGG)--V 3.301741 9.969941 29 (SGU)--V 3.455914 6.515324 30 (SGU)--V 3.937462 9.868731 Total kinetic energy from orbitals= 1.982000190713D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.824 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.680 ******************************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 Analyzing the SCF density Job title: optimisation of F2 Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.69725 2 F 1 S Val( 2S) 1.95214 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41038 4 F 1 S Ryd( 4S) 0.00000 3.39966 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18885 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18885 9 F 1 pz Val( 2p) 1.04266 -0.40409 10 F 1 pz Ryd( 3p) 0.00069 1.55320 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95421 13 F 1 dyz Ryd( 3d) 0.00065 1.95421 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31973 16 F 2 S Cor( 1S) 1.99999 -24.69725 17 F 2 S Val( 2S) 1.95214 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41038 19 F 2 S Ryd( 4S) 0.00000 3.39966 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18885 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18885 24 F 2 pz Val( 2p) 1.04266 -0.40409 25 F 2 pz Ryd( 3p) 0.00069 1.55320 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95421 28 F 2 dyz Ryd( 3d) 0.00065 1.95421 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31973 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00671 9.00000 F 2 0.00000 1.99999 6.99329 0.00671 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98658 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98658 ( 99.9042% of 14) Natural Minimal Basis 17.98657 ( 99.9254% of 18) Natural Rydberg Basis 0.01343 ( 0.0746% 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 17.99886 0.00114 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99886 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00114 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00114 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 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 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 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) 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 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) 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 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2180 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) 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 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) 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 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.29%)p 2.88( 3.70%)d73.93( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.93( 3.48%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 17. (0.00000) RY*( 8) F 1 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.29%)p 2.88( 3.70%)d73.93( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.93( 3.48%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 98.99%)p 0.00( 0.24%)d 0.01( 0.77%) 27. (0.00000) RY*( 8) F 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 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 None above threshold 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 -0.77575 2. CR ( 1) F 1 1.99999 -24.69725 3. CR ( 1) F 2 1.99999 -24.69725 4. LP ( 1) F 1 1.99993 -1.21922 5. LP ( 2) F 1 1.99975 -0.45733 6. LP ( 3) F 1 1.99975 -0.45733 7. LP ( 1) F 2 1.99993 -1.21922 8. LP ( 2) F 2 1.99975 -0.45733 9. LP ( 3) F 2 1.99975 -0.45733 10. RY*( 1) F 1 0.00025 1.81587 11. RY*( 2) F 1 0.00025 1.81587 12. RY*( 3) F 1 0.00007 2.58021 13. RY*( 4) F 1 0.00000 1.32767 14. RY*( 5) F 1 0.00000 1.38530 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32738 17. RY*( 8) F 1 0.00000 3.38452 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32767 20. RY*( 1) F 2 0.00025 1.81587 21. RY*( 2) F 2 0.00025 1.81587 22. RY*( 3) F 2 0.00007 2.58021 23. RY*( 4) F 2 0.00000 1.32767 24. RY*( 5) F 2 0.00000 1.38530 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32738 27. RY*( 8) F 2 0.00000 3.38452 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32767 30. BD*( 1) F 1 - F 2 0.00000 -0.09768 ------------------------------- Total Lewis 17.99886 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00114 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3462 -5.3462 -0.0011 -0.0011 0.0015 1064.5630 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 1064.5630 Red. masses -- 18.9984 Frc consts -- 12.6856 IR Inten -- 0.0000 Atom AN X Y Z 1 9 0.00 0.00 0.71 2 9 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 9 and mass 18.99840 Molecular mass: 37.99681 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 66.77080 66.77080 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.29718 Rotational constant (GHZ): 27.028898 Zero-point vibrational energy 6367.5 (Joules/Mol) 1.52187 (Kcal/Mol) Vibrational temperatures: 1531.67 (Kelvin) Zero-point correction= 0.002425 (Hartree/Particle) Thermal correction to Energy= 0.004814 Thermal correction to Enthalpy= 0.005759 Thermal correction to Gibbs Free Energy= -0.017200 Sum of electronic and zero-point Energies= -199.495827 Sum of electronic and thermal Energies= -199.493438 Sum of electronic and thermal Enthalpies= -199.492494 Sum of electronic and thermal Free Energies= -199.515452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.021 5.280 48.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.834 Rotational 0.592 1.987 11.415 Vibrational 1.540 0.312 0.072 Q Log10(Q) Ln(Q) Total Bot 0.815647D+08 7.911502 18.216907 Total V=0 0.106424D+10 9.027039 20.785525 Vib (Bot) 0.770943D-01 -1.112978 -2.562727 Vib (V=0) 0.100591D+01 0.002559 0.005891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920610D+07 6.964076 16.035377 Rotational 0.114922D+03 2.060404 4.744256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.000000331 2 9 0.000000000 0.000000000 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000331 RMS 0.000000191 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000331 RMS 0.000000331 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.40740 ITU= 0 Eigenvalues --- 0.40740 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.49D-23 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00000 0.00000 0.00000 2.65125 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.342079D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-124|Freq|RB3LYP|6-31G(d,p)|F2|MC2916|17-Mar -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||optimisation of F2||0,1|F,0.,0.,0.7014890179|F,0.,0.,-0.701 4890179||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199.4982522|RMSD=0.0 00e+000|RMSF=1.909e-007|ZeroPoint=0.0024253|Thermal=0.0048144|Dipole=0 .,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.|Polar=3.0000448,0.,3.0000448,0.,0.,9.8239129|PG=D*H [C*(F1.F1)]|NI mag=0||-0.00001027,0.,-0.00001027,0.,0.,0.40740023,0.00001027,0.,0.,-0 .00001027,0.,0.00001027,0.,0.,-0.00001027,0.,0.,-0.40740023,0.,0.,0.40 740023||0.,0.,-0.00000033,0.,0.,0.00000033|||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 11:44:54 2017.