Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11168. 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 22-Feb-2019 ****************************************** %chk=H:\Year 1\Comp Labs\3) IMM2\1styearlabs\DCoogan_SbF5_optf_pop_3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/lanl2dz pop=(nbo,savenbo,full) geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 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=6,6=3,11=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=1,73=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=6,6=3,11=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=1,73=1/1,7; 99/9=1/99; ----------------- SbF5 Optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Sb -0.54326 0.12072 0. F 1.16674 0.12072 0. F -0.54326 0.12072 -1.71 F -0.54326 0.12072 1.71 F -1.39826 1.60163 0. F -1.39826 -1.36018 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.71 estimate D2E/DX2 ! ! R2 R(1,3) 1.71 estimate D2E/DX2 ! ! R3 R(1,4) 1.71 estimate D2E/DX2 ! ! R4 R(1,5) 1.71 estimate D2E/DX2 ! ! R5 R(1,6) 1.71 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A10 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 -0.543260 0.120724 0.000000 2 9 0 1.166740 0.120724 0.000000 3 9 0 -0.543260 0.120724 -1.710000 4 9 0 -0.543260 0.120724 1.710000 5 9 0 -1.398260 1.601628 0.000000 6 9 0 -1.398260 -1.360179 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.710000 0.000000 3 F 1.710000 2.418305 0.000000 4 F 1.710000 2.418305 3.420000 0.000000 5 F 1.710000 2.961807 2.418305 2.418305 0.000000 6 F 1.710000 2.961807 2.418305 2.418305 2.961807 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.710000 0.000000 3 9 0 0.000000 0.000000 1.710000 4 9 0 0.000000 0.000000 -1.710000 5 9 0 1.480903 -0.855000 0.000000 6 9 0 -1.480903 -0.855000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0324009 2.5992008 2.5992008 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 231.9250671553 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 3 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 432 LenP2D= 2332. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 6.11D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. ExpMin= 8.00D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 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 Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 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 (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1932774. 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. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.607399580 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0085 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.76306 -24.76306 -24.76306 -24.74144 -24.74144 Alpha occ. eigenvalues -- -1.35092 -1.28867 -1.28867 -1.28516 -1.23630 Alpha occ. eigenvalues -- -0.68171 -0.59577 -0.59577 -0.59021 -0.53318 Alpha occ. eigenvalues -- -0.53318 -0.51270 -0.51270 -0.50512 -0.49299 Alpha occ. eigenvalues -- -0.48532 -0.48516 -0.48516 -0.46398 -0.46398 Alpha virt. eigenvalues -- -0.10416 0.02033 0.02033 0.09100 0.30241 Alpha virt. eigenvalues -- 0.30241 0.37279 0.58958 0.58958 0.66449 Alpha virt. eigenvalues -- 0.75076 0.75076 0.78111 0.83087 0.83087 Alpha virt. eigenvalues -- 0.84969 0.88759 0.97254 0.97254 1.03063 Alpha virt. eigenvalues -- 1.03063 1.19324 1.46291 1.67955 1.67955 Alpha virt. eigenvalues -- 1.95848 1.96647 10.69759 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -24.76306 -24.76306 -24.76306 -24.74144 -24.74144 1 1 Sb 1S 0.00020 0.00000 0.00000 0.00000 0.00011 2 2S 0.00180 0.00000 0.00000 0.00000 0.00118 3 3PX 0.00000 0.00065 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00065 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00118 0.00000 6 4PX 0.00000 0.00047 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00047 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00056 0.00000 9 2 F 1S 0.57679 0.00000 0.81571 0.00000 -0.00009 10 2S 0.00291 0.00000 0.00391 0.00000 0.00010 11 3S -0.00166 0.00000 -0.00195 0.00000 -0.00032 12 4PX 0.00000 0.00006 0.00000 0.00000 0.00000 13 4PY -0.00074 0.00000 -0.00099 0.00000 0.00002 14 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 15 5PX 0.00000 -0.00025 0.00000 0.00000 0.00000 16 5PY 0.00073 0.00000 0.00077 0.00000 0.00008 17 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 18 3 F 1S 0.00011 0.00000 0.00000 0.70642 0.70642 19 2S 0.00015 0.00000 0.00000 0.00358 0.00336 20 3S -0.00048 0.00000 0.00000 -0.00215 -0.00157 21 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 22 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 23 4PZ 0.00004 0.00000 0.00000 -0.00086 -0.00087 24 5PX 0.00000 -0.00005 0.00000 0.00000 0.00000 25 5PY 0.00000 0.00000 -0.00005 0.00000 0.00000 26 5PZ 0.00011 0.00000 0.00000 0.00089 0.00067 27 4 F 1S 0.00011 0.00000 0.00000 -0.70642 0.70642 28 2S 0.00015 0.00000 0.00000 -0.00358 0.00336 29 3S -0.00048 0.00000 0.00000 0.00215 -0.00157 30 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 32 4PZ -0.00004 0.00000 0.00000 -0.00086 0.00087 33 5PX 0.00000 -0.00005 0.00000 0.00000 0.00000 34 5PY 0.00000 0.00000 -0.00005 0.00000 0.00000 35 5PZ -0.00011 0.00000 0.00000 0.00089 -0.00067 36 5 F 1S 0.57679 0.70642 -0.40785 0.00000 -0.00009 37 2S 0.00291 0.00339 -0.00196 0.00000 0.00010 38 3S -0.00166 -0.00169 0.00097 0.00000 -0.00032 39 4PX -0.00064 -0.00073 0.00045 0.00000 0.00002 40 4PY 0.00037 0.00045 -0.00020 0.00000 -0.00001 41 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 42 5PX 0.00064 0.00051 -0.00044 0.00000 0.00007 43 5PY -0.00037 -0.00044 0.00000 0.00000 -0.00004 44 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 45 6 F 1S 0.57679 -0.70642 -0.40785 0.00000 -0.00009 46 2S 0.00291 -0.00339 -0.00196 0.00000 0.00010 47 3S -0.00166 0.00169 0.00097 0.00000 -0.00032 48 4PX 0.00064 -0.00073 -0.00045 0.00000 -0.00002 49 4PY 0.00037 -0.00045 -0.00020 0.00000 -0.00001 50 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 51 5PX -0.00064 0.00051 0.00044 0.00000 -0.00007 52 5PY -0.00037 0.00044 0.00000 0.00000 -0.00004 53 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -1.35092 -1.28867 -1.28867 -1.28516 -1.23630 1 1 Sb 1S 0.09974 0.00000 0.00000 0.00000 0.00935 2 2S 0.11252 0.00000 0.00000 0.00000 0.01698 3 3PX 0.00000 0.00000 0.10816 0.00000 0.00000 4 3PY 0.00000 0.10816 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.13494 0.00000 6 4PX 0.00000 0.00000 -0.00614 0.00000 0.00000 7 4PY 0.00000 -0.00614 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 -0.00866 0.00000 9 2 F 1S -0.10653 -0.19966 0.00000 0.00000 0.08625 10 2S 0.22882 0.43019 0.00000 0.00000 -0.18365 11 3S 0.20419 0.40053 0.00000 0.00000 -0.19010 12 4PX 0.00000 0.00000 0.00647 0.00000 0.00000 13 4PY -0.07713 -0.11898 0.00000 0.00000 0.04072 14 4PZ 0.00000 0.00000 0.00000 0.01042 0.00000 15 5PX 0.00000 0.00000 -0.00457 0.00000 0.00000 16 5PY -0.03207 -0.03837 0.00000 0.00000 0.02307 17 5PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 18 3 F 1S -0.08957 0.00000 0.00000 -0.17065 -0.14604 19 2S 0.19310 0.00000 0.00000 0.36819 0.31297 20 3S 0.16640 0.00000 0.00000 0.33301 0.31008 21 4PX 0.00000 0.00000 0.00876 0.00000 0.00000 22 4PY 0.00000 0.00876 0.00000 0.00000 0.00000 23 4PZ -0.06702 0.00000 0.00000 -0.10869 -0.07387 24 5PX 0.00000 0.00000 -0.00311 0.00000 0.00000 25 5PY 0.00000 -0.00311 0.00000 0.00000 0.00000 26 5PZ -0.02606 0.00000 0.00000 -0.02737 -0.03632 27 4 F 1S -0.08957 0.00000 0.00000 0.17065 -0.14604 28 2S 0.19310 0.00000 0.00000 -0.36819 0.31297 29 3S 0.16640 0.00000 0.00000 -0.33301 0.31008 30 4PX 0.00000 0.00000 0.00876 0.00000 0.00000 31 4PY 0.00000 0.00876 0.00000 0.00000 0.00000 32 4PZ 0.06702 0.00000 0.00000 -0.10869 0.07387 33 5PX 0.00000 0.00000 -0.00311 0.00000 0.00000 34 5PY 0.00000 -0.00311 0.00000 0.00000 0.00000 35 5PZ 0.02606 0.00000 0.00000 -0.02737 0.03632 36 5 F 1S -0.10653 0.09983 -0.17291 0.00000 0.08625 37 2S 0.22882 -0.21510 0.37256 0.00000 -0.18365 38 3S 0.20419 -0.20026 0.34687 0.00000 -0.19010 39 4PX -0.06680 0.05432 -0.08761 0.00000 0.03527 40 4PY 0.03857 -0.02489 0.05432 0.00000 -0.02036 41 4PZ 0.00000 0.00000 0.00000 0.01042 0.00000 42 5PX -0.02777 0.01464 -0.02992 0.00000 0.01998 43 5PY 0.01603 -0.01302 0.01464 0.00000 -0.01154 44 5PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 45 6 F 1S -0.10653 0.09983 0.17291 0.00000 0.08625 46 2S 0.22882 -0.21510 -0.37256 0.00000 -0.18365 47 3S 0.20419 -0.20026 -0.34687 0.00000 -0.19010 48 4PX 0.06680 -0.05432 -0.08761 0.00000 -0.03527 49 4PY 0.03857 -0.02489 -0.05432 0.00000 -0.02036 50 4PZ 0.00000 0.00000 0.00000 0.01042 0.00000 51 5PX 0.02777 -0.01464 -0.02992 0.00000 -0.01998 52 5PY 0.01603 -0.01302 -0.01464 0.00000 -0.01154 53 5PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 11 12 13 14 15 (A1')--O (E')--O (E')--O (A2")--O (E")--O Eigenvalues -- -0.68171 -0.59577 -0.59577 -0.59021 -0.53318 1 1 Sb 1S 0.20331 0.00000 0.00000 0.00000 0.00000 2 2S 0.32902 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.36281 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 -0.36281 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.37052 0.00000 6 4PX 0.00000 -0.01478 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.01478 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.04547 0.00000 9 2 F 1S 0.05558 0.00000 -0.05566 0.00000 0.00000 10 2S -0.12544 0.00000 0.12192 0.00000 0.00000 11 3S -0.16988 0.00000 0.19514 0.00000 0.00000 12 4PX 0.00000 0.23556 0.00000 0.00000 0.00000 13 4PY -0.23199 0.00000 0.41031 0.00000 0.00000 14 4PZ 0.00000 0.00000 0.00000 -0.21126 0.45953 15 5PX 0.00000 0.10947 0.00000 0.00000 0.00000 16 5PY -0.10582 0.00000 0.13788 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 -0.08901 0.24803 18 3 F 1S 0.05501 0.00000 0.00000 -0.05527 0.00000 19 2S -0.12033 0.00000 0.00000 0.12356 0.00000 20 3S -0.17563 0.00000 0.00000 0.18501 0.00000 21 4PX 0.00000 0.18576 0.00000 0.00000 0.00000 22 4PY 0.00000 0.00000 -0.18576 0.00000 0.30859 23 4PZ -0.20586 0.00000 0.00000 0.37117 0.00000 24 5PX 0.00000 0.07630 0.00000 0.00000 0.00000 25 5PY 0.00000 0.00000 -0.07630 0.00000 0.17480 26 5PZ -0.08952 0.00000 0.00000 0.11926 0.00000 27 4 F 1S 0.05501 0.00000 0.00000 0.05527 0.00000 28 2S -0.12033 0.00000 0.00000 -0.12356 0.00000 29 3S -0.17563 0.00000 0.00000 -0.18501 0.00000 30 4PX 0.00000 0.18576 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.18576 0.00000 -0.30859 32 4PZ 0.20586 0.00000 0.00000 0.37117 0.00000 33 5PX 0.00000 0.07630 0.00000 0.00000 0.00000 34 5PY 0.00000 0.00000 -0.07630 0.00000 -0.17480 35 5PZ 0.08952 0.00000 0.00000 0.11926 0.00000 36 5 F 1S 0.05558 0.04820 0.02783 0.00000 0.00000 37 2S -0.12544 -0.10558 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0.00000 -0.00022 -0.00007 -0.00021 38 3S -0.00009 -0.00030 -0.00235 -0.00078 -0.00251 39 4PX -0.00001 -0.00002 -0.00031 -0.00040 -0.00139 40 4PY 0.00000 -0.00001 -0.00040 0.00001 -0.00046 41 4PZ 0.00000 -0.00001 -0.00024 -0.00008 -0.00104 42 5PX -0.00043 -0.00142 -0.00105 -0.00179 -0.00544 43 5PY 0.00001 -0.00047 -0.00179 -0.00021 -0.00181 44 5PZ -0.00007 -0.00073 0.00076 0.00025 -0.00305 45 6 F 1S 0.00000 0.00000 0.00001 0.00000 0.00001 46 2S 0.00000 0.00000 -0.00022 -0.00007 -0.00021 47 3S -0.00009 -0.00030 -0.00235 -0.00078 -0.00251 48 4PX -0.00001 -0.00002 -0.00031 -0.00040 -0.00139 49 4PY 0.00000 -0.00001 -0.00040 0.00001 -0.00046 50 4PZ 0.00000 -0.00001 -0.00024 -0.00008 -0.00104 51 5PX -0.00043 -0.00142 -0.00105 -0.00179 -0.00544 52 5PY 0.00001 -0.00047 -0.00179 -0.00021 -0.00181 53 5PZ -0.00007 -0.00073 0.00076 0.00025 -0.00305 36 37 38 39 40 36 5 F 1S 2.12649 37 2S -0.07601 0.61156 38 3S -0.05146 0.46890 0.61256 39 4PX 0.00000 0.00000 0.00000 0.98490 40 4PY 0.00000 0.00000 0.00000 0.00000 1.04757 41 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.22093 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.25135 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 0.00000 47 3S 0.00000 0.00000 0.00005 -0.00002 0.00000 48 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 -0.00001 -0.00077 -0.00034 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4PZ 1.12052 42 5PX 0.00000 0.20863 43 5PY 0.00000 0.00000 0.24949 44 5PZ 0.27062 0.00000 0.00000 0.26941 45 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.12649 46 2S 0.00000 -0.00001 0.00000 0.00000 -0.07601 47 3S 0.00000 -0.00077 0.00000 0.00000 -0.05146 48 4PX 0.00000 -0.00034 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 51 5PX 0.00000 -0.00269 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00024 0.00000 0.00000 53 5PZ -0.00002 0.00000 0.00000 -0.00033 0.00000 46 47 48 49 50 46 2S 0.61156 47 3S 0.46890 0.61256 48 4PX 0.00000 0.00000 0.98490 49 4PY 0.00000 0.00000 0.00000 1.04757 50 4PZ 0.00000 0.00000 0.00000 0.00000 1.12052 51 5PX 0.00000 0.00000 0.22093 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.25135 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.27062 51 52 53 51 5PX 0.20863 52 5PY 0.00000 0.24949 53 5PZ 0.00000 0.00000 0.26941 Gross orbital populations: 1 1 1 Sb 1S 0.32841 2 2S 0.42005 3 3PX 0.49924 4 3PY 0.49924 5 3PZ 0.52582 6 4PX 0.05733 7 4PY 0.05733 8 4PZ 0.04408 9 2 F 1S 1.99939 10 2S 1.00140 11 3S 0.95908 12 4PX 1.36057 13 4PY 1.23339 14 4PZ 1.40088 15 5PX 0.56132 16 5PY 0.44315 17 5PZ 0.55182 18 3 F 1S 1.99939 19 2S 0.99969 20 3S 0.95431 21 4PX 1.38186 22 4PY 1.38186 23 4PZ 1.23986 24 5PX 0.56294 25 5PY 0.56294 26 5PZ 0.43490 27 4 F 1S 1.99939 28 2S 0.99969 29 3S 0.95431 30 4PX 1.38186 31 4PY 1.38186 32 4PZ 1.23986 33 5PX 0.56294 34 5PY 0.56294 35 5PZ 0.43490 36 5 F 1S 1.99939 37 2S 1.00140 38 3S 0.95908 39 4PX 1.26518 40 4PY 1.32877 41 4PZ 1.40088 42 5PX 0.47269 43 5PY 0.53177 44 5PZ 0.55182 45 6 F 1S 1.99939 46 2S 1.00140 47 3S 0.95908 48 4PX 1.26518 49 4PY 1.32877 50 4PZ 1.40088 51 5PX 0.47269 52 5PY 0.53177 53 5PZ 0.55182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 1.453713 0.193230 0.199053 0.199053 0.193230 0.193230 2 F 0.193230 9.399805 -0.035992 -0.035992 -0.005032 -0.005032 3 F 0.199053 -0.035992 9.425252 0.001436 -0.035992 -0.035992 4 F 0.199053 -0.035992 0.001436 9.425252 -0.035992 -0.035992 5 F 0.193230 -0.005032 -0.035992 -0.035992 9.399805 -0.005032 6 F 0.193230 -0.005032 -0.035992 -0.035992 -0.005032 9.399805 Mulliken charges: 1 1 Sb 2.568492 2 F -0.510987 3 F -0.517766 4 F -0.517766 5 F -0.510987 6 F -0.510987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 2.568492 2 F -0.510987 3 F -0.517766 4 F -0.517766 5 F -0.510987 6 F -0.510987 Electronic spatial extent (au): = 572.6391 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= -44.5457 YY= -44.5457 ZZ= -49.1004 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5182 YY= 1.5182 ZZ= -3.0364 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -9.5146 ZZZ= 0.0000 XYY= 0.0000 XXY= 9.5146 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.3463 YYYY= -188.3463 ZZZZ= -255.5157 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.7821 XXZZ= -63.2603 YYZZ= -63.2603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.319250671553D+02 E-N=-1.665722713423D+03 KE= 5.003617534014D+02 Symmetry A1 KE= 2.749902383607D+02 Symmetry A2 KE= 1.259714699155D+01 Symmetry B1 KE= 1.063143048729D+02 Symmetry B2 KE= 1.064600631762D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -24.763065 37.170839 2 (E')--O -24.763061 37.171977 3 (E')--O -24.763061 37.171977 4 (A2")--O -24.741445 37.170639 5 (A1')--O -24.741439 37.171954 6 (A1')--O -1.350921 3.166101 7 (E')--O -1.288667 3.773059 8 (E')--O -1.288667 3.773059 9 (A2")--O -1.285162 3.690997 10 (A1')--O -1.236304 4.076500 11 (A1')--O -0.681709 2.549693 12 (E')--O -0.595765 2.658292 13 (E')--O -0.595765 2.658292 14 (A2")--O -0.590206 2.783012 15 (E")--O -0.533178 2.852946 16 (E")--O -0.533178 2.852946 17 (E')--O -0.512696 3.119701 18 (E')--O -0.512696 3.119701 19 (A2')--O -0.505117 3.192482 20 (A2")--O -0.492986 3.286810 21 (A1')--O -0.485319 3.395362 22 (E')--O -0.485160 3.241642 23 (E')--O -0.485160 3.241642 24 (E")--O -0.463982 3.445628 25 (E")--O -0.463982 3.445628 26 (A1')--V -0.104163 2.816158 27 (E')--V 0.020326 1.843534 28 (E')--V 0.020326 1.843534 29 (A2")--V 0.090998 1.694030 30 (E')--V 0.302413 1.618767 31 (E')--V 0.302413 1.618767 32 (A2")--V 0.372788 2.483987 33 (E")--V 0.589585 3.553995 34 (E")--V 0.589585 3.553995 35 (A1')--V 0.664489 3.246829 36 (E')--V 0.750759 3.606835 37 (E')--V 0.750759 3.606835 38 (A2')--V 0.781106 3.560669 39 (E')--V 0.830867 3.132399 40 (E')--V 0.830867 3.132399 41 (A2")--V 0.849690 2.923447 42 (A1')--V 0.887591 3.607953 43 (E")--V 0.972541 3.606574 44 (E")--V 0.972541 3.606574 45 (E')--V 1.030632 3.533897 46 (E')--V 1.030632 3.533897 47 (A2")--V 1.193237 3.483807 48 (A1')--V 1.462911 5.289790 49 (E')--V 1.679552 5.050560 50 (E')--V 1.679552 5.050560 51 (A1')--V 1.958481 5.412907 52 (A2")--V 1.966468 5.243687 53 (A1')--V 10.697595 2.452625 Total kinetic energy from orbitals= 5.003617534014D+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: SbF5 Optimisation Storage needed: 8693 in NPA, 11440 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sb 1 S Val( 5S) 0.60393 -0.10311 2 Sb 1 S Ryd( 6S) 0.00019 9.35993 3 Sb 1 px Val( 5p) 0.36633 -0.06993 4 Sb 1 px Ryd( 6p) 0.00448 0.28141 5 Sb 1 py Val( 5p) 0.36633 -0.06993 6 Sb 1 py Ryd( 6p) 0.00448 0.28141 7 Sb 1 pz Val( 5p) 0.34600 0.01195 8 Sb 1 pz Ryd( 6p) 0.00495 0.34412 9 F 2 S Cor( 1S) 2.00000 -24.51832 10 F 2 S Val( 2S) 1.93357 -1.42262 11 F 2 S Ryd( 3S) 0.00095 1.65870 12 F 2 px Val( 2p) 1.95301 -0.50502 13 F 2 px Ryd( 3p) 0.00010 0.82318 14 F 2 py Val( 2p) 1.79308 -0.51638 15 F 2 py Ryd( 3p) 0.00094 1.07565 16 F 2 pz Val( 2p) 1.97395 -0.50211 17 F 2 pz Ryd( 3p) 0.00073 0.84506 18 F 3 S Cor( 1S) 2.00000 -24.49058 19 F 3 S Val( 2S) 1.93273 -1.40887 20 F 3 S Ryd( 3S) 0.00069 1.70913 21 F 3 px Val( 2p) 1.96476 -0.48664 22 F 3 px Ryd( 3p) 0.00058 0.82309 23 F 3 py Val( 2p) 1.96476 -0.48664 24 F 3 py Ryd( 3p) 0.00058 0.82309 25 F 3 pz Val( 2p) 1.80257 -0.49899 26 F 3 pz Ryd( 3p) 0.00051 1.09918 27 F 4 S Cor( 1S) 2.00000 -24.49058 28 F 4 S Val( 2S) 1.93273 -1.40887 29 F 4 S Ryd( 3S) 0.00069 1.70913 30 F 4 px Val( 2p) 1.96476 -0.48664 31 F 4 px Ryd( 3p) 0.00058 0.82309 32 F 4 py Val( 2p) 1.96476 -0.48664 33 F 4 py Ryd( 3p) 0.00058 0.82309 34 F 4 pz Val( 2p) 1.80257 -0.49899 35 F 4 pz Ryd( 3p) 0.00051 1.09918 36 F 5 S Cor( 1S) 2.00000 -24.51832 37 F 5 S Val( 2S) 1.93357 -1.42262 38 F 5 S Ryd( 3S) 0.00095 1.65870 39 F 5 px Val( 2p) 1.83306 -0.51354 40 F 5 px Ryd( 3p) 0.00073 1.01253 41 F 5 py Val( 2p) 1.91302 -0.50786 42 F 5 py Ryd( 3p) 0.00031 0.88630 43 F 5 pz Val( 2p) 1.97395 -0.50211 44 F 5 pz Ryd( 3p) 0.00073 0.84506 45 F 6 S Cor( 1S) 2.00000 -24.51832 46 F 6 S Val( 2S) 1.93357 -1.42262 47 F 6 S Ryd( 3S) 0.00095 1.65870 48 F 6 px Val( 2p) 1.83306 -0.51354 49 F 6 px Ryd( 3p) 0.00073 1.01253 50 F 6 py Val( 2p) 1.91302 -0.50786 51 F 6 py Ryd( 3p) 0.00031 0.88630 52 F 6 pz Val( 2p) 1.97395 -0.50211 53 F 6 pz Ryd( 3p) 0.00073 0.84506 [ 46 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sb 1 3.30331 46.00000 1.68259 0.01410 47.69669 F 2 -0.65633 2.00000 7.65361 0.00272 9.65633 F 3 -0.66717 2.00000 7.66481 0.00236 9.66717 F 4 -0.66717 2.00000 7.66481 0.00236 9.66717 F 5 -0.65633 2.00000 7.65361 0.00272 9.65633 F 6 -0.65633 2.00000 7.65361 0.00272 9.65633 ======================================================================= * Total * 0.00000 55.99998 39.97304 0.02699 96.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 9.99998 ( 99.9998% of 10) Valence 39.97304 ( 99.9326% of 40) Natural Minimal Basis 95.97301 ( 99.9719% of 96) Natural Rydberg Basis 0.02699 ( 0.0281% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sb 1 [core]5S( 0.60)5p( 1.08)6p( 0.01) F 2 [core]2S( 1.93)2p( 5.72) F 3 [core]2S( 1.93)2p( 5.73) F 4 [core]2S( 1.93)2p( 5.73) F 5 [core]2S( 1.93)2p( 5.72) F 6 [core]2S( 1.93)2p( 5.72) NATURAL BOND ORBITAL ANALYSIS: The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000065) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000065) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000065) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000065) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000065) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000065) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000065) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000065) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.550 to 0.600 and the NBO search repeated. Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 95.00960 0.99040 5 3 0 17 2 4 0.54 2(2) 1.90 95.08233 0.91767 5 3 0 17 2 4 0.52 3(3) 1.90 95.26315 0.73685 5 4 0 16 1 4 0.52 4(4) 1.90 94.80448 1.19552 5 2 0 18 3 4 0.54 5(5) 1.90 95.00960 0.99040 5 3 0 17 2 4 0.54 6(6) 1.90 95.08233 0.91767 5 3 0 17 2 4 0.52 7(7) 1.90 95.26315 0.73685 5 4 0 16 1 4 0.52 8(1) 1.80 95.26315 0.73685 5 4 0 16 1 4 0.52 9(2) 1.80 94.80448 1.19552 5 2 0 18 3 4 0.54 10(3) 1.80 95.00960 0.99040 5 3 0 17 2 4 0.54 11(4) 1.80 95.08233 0.91767 5 3 0 17 2 4 0.52 12(5) 1.80 95.26315 0.73685 5 4 0 16 1 4 0.52 13(1) 1.70 94.29107 1.70893 5 0 0 20 0 4 0.54 14(2) 1.70 94.29107 1.70893 5 0 0 20 0 4 0.54 15(1) 1.60 94.29107 1.70893 5 0 0 20 0 4 0.54 16(2) 1.60 94.29107 1.70893 5 0 0 20 0 4 0.54 17(1) 1.50 94.29107 1.70893 5 0 0 20 0 4 0.54 18(2) 1.50 94.29107 1.70893 5 0 0 20 0 4 0.54 19(1) 1.90 95.26315 0.73685 5 4 0 16 1 4 0.52 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 46.00000 Core 9.99998 (100.000% of 10) Valence Lewis 39.26317 ( 98.158% of 40) ================== ============================ Total Lewis 95.26315 ( 99.232% of 96) ----------------------------------------------------- Valence non-Lewis 0.70661 ( 0.736% of 96) Rydberg non-Lewis 0.03024 ( 0.031% of 96) ================== ============================ Total non-Lewis 0.73685 ( 0.768% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98240) BD ( 1)Sb 1 - F 2 ( 13.96%) 0.3736*Sb 1 s( 29.03%)p 2.45( 70.97%) -0.5387 -0.0055 0.0000 0.0000 -0.8151 0.0474 0.2071 -0.0133 ( 86.04%) 0.9276* F 2 s( 23.47%)p 3.26( 76.53%) 0.0000 -0.4844 -0.0014 0.0000 0.0000 0.8748 -0.0079 0.0000 0.0000 2. (1.96030) BD ( 1)Sb 1 - F 3 ( 12.12%) 0.3481*Sb 1 s( 12.93%)p 6.73( 87.07%) -0.3595 0.0080 0.0000 0.0000 0.0000 0.0000 -0.9312 0.0597 ( 87.88%) 0.9374* F 3 s( 24.09%)p 3.15( 75.91%) 0.0000 -0.4908 -0.0005 0.0000 0.0000 0.0000 0.0000 0.8712 -0.0077 3. (1.98240) BD ( 1)Sb 1 - F 5 ( 13.96%) 0.3736*Sb 1 s( 29.03%)p 2.45( 70.97%) -0.5387 -0.0055 -0.7059 0.0411 0.4076 -0.0237 0.2071 -0.0133 ( 86.04%) 0.9276* F 5 s( 23.47%)p 3.26( 76.53%) 0.0000 -0.4844 -0.0014 0.7576 -0.0068 -0.4374 0.0039 0.0000 0.0000 4. (1.98240) BD ( 1)Sb 1 - F 6 ( 13.96%) 0.3736*Sb 1 s( 29.03%)p 2.45( 70.97%) 0.5387 0.0055 -0.7059 0.0411 -0.4076 0.0237 -0.2071 0.0133 ( 86.04%) 0.9276* F 6 s( 23.47%)p 3.26( 76.53%) 0.0000 0.4844 0.0014 0.7576 -0.0068 0.4374 -0.0039 0.0000 0.0000 5. (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 6. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99566) LP ( 1) F 2 s( 76.53%)p 0.31( 23.47%) 0.0000 0.8748 0.0006 0.0000 0.0000 0.4844 -0.0011 0.0000 0.0000 11. (1.97395) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0004 12. (1.95306) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0053 0.0000 0.0000 0.0000 0.0000 13. (1.99318) LP ( 1) F 3 s( 75.91%)p 0.32( 24.09%) 0.0000 0.8713 0.0010 0.0000 0.0000 0.0000 0.0000 0.4908 -0.0007 14. (1.96477) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0028 0.0000 0.0000 0.0000 0.0000 15. (1.96477) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0028 0.0000 0.0000 16. (1.99318) LP ( 1) F 4 s( 75.92%)p 0.32( 24.08%) 0.0000 0.8713 0.0010 0.0000 0.0000 0.0000 0.0000 -0.4907 0.0007 17. (1.96477) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0028 0.0000 0.0000 0.0000 0.0000 18. (1.96477) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0028 0.0000 0.0000 19. (1.74220) LP ( 4) F 4 s( 24.08%)p 3.15( 75.92%) 0.0000 0.4907 -0.0020 0.0000 0.0000 0.0000 0.0000 0.8713 -0.0067 20. (1.99566) LP ( 1) F 5 s( 76.53%)p 0.31( 23.47%) 0.0000 0.8748 0.0006 0.4195 -0.0010 -0.2422 0.0006 0.0000 0.0000 21. (1.97395) LP ( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0004 22. (1.95306) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.0027 0.8660 0.0046 0.0000 0.0000 23. (1.99566) LP ( 1) F 6 s( 76.53%)p 0.31( 23.47%) 0.0000 0.8748 0.0006 -0.4195 0.0010 -0.2422 0.0006 0.0000 0.0000 24. (1.97395) LP ( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0004 25. (1.95306) LP ( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 -0.0027 0.8660 0.0046 0.0000 0.0000 26. (0.00601) RY*( 1)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0581 0.9983 0.0000 0.0000 0.0000 0.0000 27. (0.00601) RY*( 2)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0581 0.9983 0.0000 0.0000 28. (0.00566) RY*( 3)Sb 1 s( 0.11%)p99.99( 99.89%) -0.0002 0.0331 0.0000 0.0000 0.0000 0.0000 0.0643 0.9974 29. (0.00024) RY*( 4)Sb 1 s( 99.88%)p 0.00( 0.12%) -0.0061 0.9994 0.0000 0.0000 0.0000 0.0000 0.0088 -0.0337 30. (0.00165) RY*( 1) F 2 s( 53.19%)p 0.88( 46.81%) 0.0000 -0.0028 0.7293 0.0000 0.0000 0.0058 0.6842 0.0000 0.0000 31. (0.00073) RY*( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 1.0000 32. (0.00017) RY*( 3) F 2 s( 46.81%)p 1.14( 53.19%) 0.0000 0.0012 0.6842 0.0000 0.0000 -0.0048 -0.7293 0.0000 0.0000 33. (0.00005) RY*( 4) F 2 s( 0.00%)p 1.00(100.00%) 34. (0.00097) RY*( 1) F 3 s( 65.50%)p 0.53( 34.50%) 0.0000 -0.0027 0.8093 0.0000 0.0000 0.0000 0.0000 0.0041 0.5874 35. (0.00057) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0028 1.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00057) RY*( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 1.0000 0.0000 0.0000 37. (0.00016) RY*( 4) F 3 s( 34.50%)p 1.90( 65.50%) 0.0000 0.0019 0.5874 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.8093 38. (0.00095) RY*( 1) F 4 s( 65.16%)p 0.53( 34.84%) 0.0000 -0.0015 0.8072 0.0000 0.0000 0.0000 0.0000 -0.0018 -0.5902 39. (0.00057) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 1.0000 0.0000 0.0000 40. (0.00057) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0028 1.0000 0.0000 0.0000 0.0000 0.0000 41. (0.00016) RY*( 4) F 4 s( 34.84%)p 1.87( 65.16%) 0.0000 0.0022 0.5902 0.0000 0.0000 0.0000 0.0000 0.0063 0.8072 42. (0.00165) RY*( 1) F 5 s( 53.19%)p 0.88( 46.81%) 0.0000 -0.0028 0.7293 0.0050 0.5925 -0.0029 -0.3421 0.0000 0.0000 43. (0.00073) RY*( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 1.0000 44. (0.00017) RY*( 3) F 5 s( 46.81%)p 1.14( 53.19%) 0.0000 0.0012 0.6842 -0.0041 -0.6316 0.0024 0.3646 0.0000 0.0000 45. (0.00005) RY*( 4) F 5 s( 0.00%)p 1.00(100.00%) 46. (0.00165) RY*( 1) F 6 s( 53.19%)p 0.88( 46.81%) 0.0000 -0.0028 0.7293 -0.0050 -0.5925 -0.0029 -0.3421 0.0000 0.0000 47. (0.00073) RY*( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 1.0000 48. (0.00017) RY*( 3) F 6 s( 46.81%)p 1.14( 53.19%) 0.0000 0.0012 0.6842 0.0041 0.6316 0.0024 0.3646 0.0000 0.0000 49. (0.00005) RY*( 4) F 6 s( 0.00%)p 1.00(100.00%) 50. (0.18201) BD*( 1)Sb 1 - F 2 ( 86.04%) 0.9276*Sb 1 s( 29.03%)p 2.45( 70.97%) -0.5387 -0.0055 0.0000 0.0000 -0.8151 0.0474 0.2071 -0.0133 ( 13.96%) -0.3736* F 2 s( 23.47%)p 3.26( 76.53%) 0.0000 -0.4844 -0.0014 0.0000 0.0000 0.8748 -0.0079 0.0000 0.0000 51. (0.16059) BD*( 1)Sb 1 - F 3 ( 87.88%) 0.9374*Sb 1 s( 12.93%)p 6.73( 87.07%) -0.3595 0.0080 0.0000 0.0000 0.0000 0.0000 -0.9312 0.0597 ( 12.12%) -0.3481* F 3 s( 24.09%)p 3.15( 75.91%) 0.0000 -0.4908 -0.0005 0.0000 0.0000 0.0000 0.0000 0.8712 -0.0077 52. (0.18201) BD*( 1)Sb 1 - F 5 ( 86.04%) 0.9276*Sb 1 s( 29.03%)p 2.45( 70.97%) -0.5387 -0.0055 -0.7059 0.0411 0.4076 -0.0237 0.2071 -0.0133 ( 13.96%) -0.3736* F 5 s( 23.47%)p 3.26( 76.53%) 0.0000 -0.4844 -0.0014 0.7576 -0.0068 -0.4374 0.0039 0.0000 0.0000 53. (0.18201) BD*( 1)Sb 1 - F 6 ( 86.04%) 0.9276*Sb 1 s( 29.03%)p 2.45( 70.97%) 0.5387 0.0055 -0.7059 0.0411 -0.4076 0.0237 -0.2071 0.0133 ( 13.96%) -0.3736* F 6 s( 23.47%)p 3.26( 76.53%) 0.0000 0.4844 0.0014 0.7576 -0.0068 0.4374 -0.0039 0.0000 0.0000 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 ======================================================================================== 1. BD ( 1)Sb 1 - F 2 90.0 90.0 104.2 90.0 14.2 -- -- -- 3. BD ( 1)Sb 1 - F 5 90.0 330.0 104.2 330.0 14.2 -- -- -- 4. BD ( 1)Sb 1 - F 6 90.0 210.0 104.2 210.0 14.2 -- -- -- 11. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 17. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 19. LP ( 4) F 4 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 5 -- -- 90.0 60.0 -- -- -- -- 24. LP ( 2) F 6 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 3) F 6 -- -- 90.0 120.0 -- -- -- -- 50. BD*( 1)Sb 1 - F 2 90.0 90.0 104.2 90.0 14.2 -- -- -- 52. BD*( 1)Sb 1 - F 5 90.0 330.0 104.2 330.0 14.2 -- -- -- 53. BD*( 1)Sb 1 - F 6 90.0 210.0 104.2 210.0 14.2 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 1. BD ( 1)Sb 1 - F 2 / 29. RY*( 4)Sb 1 1.06 10.30 0.094 1. BD ( 1)Sb 1 - F 2 / 50. BD*( 1)Sb 1 - F 2 1.06 1.09 0.032 1. BD ( 1)Sb 1 - F 2 / 51. BD*( 1)Sb 1 - F 3 8.27 1.14 0.090 1. BD ( 1)Sb 1 - F 2 / 52. BD*( 1)Sb 1 - F 5 0.96 1.09 0.030 1. BD ( 1)Sb 1 - F 2 / 53. BD*( 1)Sb 1 - F 6 0.96 1.09 0.030 2. BD ( 1)Sb 1 - F 3 / 28. RY*( 3)Sb 1 1.14 1.28 0.034 2. BD ( 1)Sb 1 - F 3 / 29. RY*( 4)Sb 1 8.38 10.27 0.265 2. BD ( 1)Sb 1 - F 3 / 30. RY*( 1) F 2 0.76 2.54 0.040 2. BD ( 1)Sb 1 - F 3 / 42. RY*( 1) F 5 0.76 2.54 0.040 2. BD ( 1)Sb 1 - F 3 / 46. RY*( 1) F 6 0.76 2.54 0.040 2. BD ( 1)Sb 1 - F 3 / 50. BD*( 1)Sb 1 - F 2 7.43 1.06 0.082 2. BD ( 1)Sb 1 - F 3 / 51. BD*( 1)Sb 1 - F 3 1.54 1.11 0.038 2. BD ( 1)Sb 1 - F 3 / 52. BD*( 1)Sb 1 - F 5 7.43 1.06 0.082 2. BD ( 1)Sb 1 - F 3 / 53. BD*( 1)Sb 1 - F 6 7.43 1.06 0.082 3. BD ( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 1.06 10.30 0.094 3. BD ( 1)Sb 1 - F 5 / 50. BD*( 1)Sb 1 - F 2 0.96 1.09 0.030 3. BD ( 1)Sb 1 - F 5 / 51. BD*( 1)Sb 1 - F 3 8.27 1.14 0.090 3. BD ( 1)Sb 1 - F 5 / 52. BD*( 1)Sb 1 - F 5 1.06 1.09 0.032 3. BD ( 1)Sb 1 - F 5 / 53. BD*( 1)Sb 1 - F 6 0.96 1.09 0.030 4. BD ( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 1.06 10.30 0.094 4. BD ( 1)Sb 1 - F 6 / 50. BD*( 1)Sb 1 - F 2 0.96 1.09 0.030 4. BD ( 1)Sb 1 - F 6 / 51. BD*( 1)Sb 1 - F 3 8.27 1.14 0.090 4. BD ( 1)Sb 1 - F 6 / 52. BD*( 1)Sb 1 - F 5 0.96 1.09 0.030 4. BD ( 1)Sb 1 - F 6 / 53. BD*( 1)Sb 1 - F 6 1.06 1.09 0.032 10. LP ( 1) F 2 / 27. RY*( 2)Sb 1 0.95 1.41 0.033 10. LP ( 1) F 2 / 51. BD*( 1)Sb 1 - F 3 0.77 1.31 0.029 11. LP ( 2) F 2 / 50. BD*( 1)Sb 1 - F 2 0.51 0.62 0.016 11. LP ( 2) F 2 / 51. BD*( 1)Sb 1 - F 3 9.82 0.67 0.075 11. LP ( 2) F 2 / 52. BD*( 1)Sb 1 - F 5 0.51 0.62 0.016 11. LP ( 2) F 2 / 53. BD*( 1)Sb 1 - F 6 0.51 0.62 0.016 12. LP ( 3) F 2 / 52. BD*( 1)Sb 1 - F 5 7.79 0.62 0.064 12. LP ( 3) F 2 / 53. BD*( 1)Sb 1 - F 6 7.79 0.62 0.064 13. LP ( 1) F 3 / 28. RY*( 3)Sb 1 0.98 1.46 0.034 14. LP ( 2) F 3 / 52. BD*( 1)Sb 1 - F 5 5.68 0.61 0.054 14. LP ( 2) F 3 / 53. BD*( 1)Sb 1 - F 6 5.68 0.61 0.054 15. LP ( 3) F 3 / 50. BD*( 1)Sb 1 - F 2 7.57 0.61 0.063 15. LP ( 3) F 3 / 52. BD*( 1)Sb 1 - F 5 1.89 0.61 0.031 15. LP ( 3) F 3 / 53. BD*( 1)Sb 1 - F 6 1.89 0.61 0.031 20. LP ( 1) F 5 / 26. RY*( 1)Sb 1 0.71 1.41 0.028 20. LP ( 1) F 5 / 51. BD*( 1)Sb 1 - F 3 0.77 1.31 0.029 21. LP ( 2) F 5 / 50. BD*( 1)Sb 1 - F 2 0.51 0.62 0.016 21. LP ( 2) F 5 / 51. BD*( 1)Sb 1 - F 3 9.82 0.67 0.075 21. LP ( 2) F 5 / 52. BD*( 1)Sb 1 - F 5 0.51 0.62 0.016 21. LP ( 2) F 5 / 53. BD*( 1)Sb 1 - F 6 0.51 0.62 0.016 22. LP ( 3) F 5 / 50. BD*( 1)Sb 1 - F 2 7.79 0.62 0.064 22. LP ( 3) F 5 / 53. BD*( 1)Sb 1 - F 6 7.79 0.62 0.064 23. LP ( 1) F 6 / 26. RY*( 1)Sb 1 0.71 1.41 0.028 23. LP ( 1) F 6 / 51. BD*( 1)Sb 1 - F 3 0.77 1.31 0.029 24. LP ( 2) F 6 / 50. BD*( 1)Sb 1 - F 2 0.51 0.62 0.016 24. LP ( 2) F 6 / 51. BD*( 1)Sb 1 - F 3 9.82 0.67 0.075 24. LP ( 2) F 6 / 52. BD*( 1)Sb 1 - F 5 0.51 0.62 0.016 24. LP ( 2) F 6 / 53. BD*( 1)Sb 1 - F 6 0.51 0.62 0.016 25. LP ( 3) F 6 / 50. BD*( 1)Sb 1 - F 2 7.79 0.62 0.064 25. LP ( 3) F 6 / 52. BD*( 1)Sb 1 - F 5 7.79 0.62 0.064 50. BD*( 1)Sb 1 - F 2 / 27. RY*( 2)Sb 1 10.61 0.15 0.115 50. BD*( 1)Sb 1 - F 2 / 28. RY*( 3)Sb 1 2.23 0.22 0.064 50. BD*( 1)Sb 1 - F 2 / 29. RY*( 4)Sb 1 13.26 9.21 1.033 50. BD*( 1)Sb 1 - F 2 / 32. RY*( 3) F 2 2.19 1.02 0.140 50. BD*( 1)Sb 1 - F 2 / 34. RY*( 1) F 3 0.58 1.60 0.090 50. BD*( 1)Sb 1 - F 2 / 37. RY*( 4) F 3 0.90 0.97 0.087 50. BD*( 1)Sb 1 - F 2 / 42. RY*( 1) F 5 1.54 1.48 0.141 50. BD*( 1)Sb 1 - F 2 / 46. RY*( 1) F 6 1.54 1.48 0.141 50. BD*( 1)Sb 1 - F 2 / 51. BD*( 1)Sb 1 - F 3 7.93 0.04 0.041 51. BD*( 1)Sb 1 - F 3 / 28. RY*( 3)Sb 1 9.28 0.17 0.123 51. BD*( 1)Sb 1 - F 3 / 29. RY*( 4)Sb 1 4.59 9.17 0.645 51. BD*( 1)Sb 1 - F 3 / 37. RY*( 4) F 3 1.23 0.93 0.106 52. BD*( 1)Sb 1 - F 5 / 26. RY*( 1)Sb 1 7.96 0.15 0.100 52. BD*( 1)Sb 1 - F 5 / 27. RY*( 2)Sb 1 2.65 0.15 0.058 52. BD*( 1)Sb 1 - F 5 / 28. RY*( 3)Sb 1 2.23 0.22 0.064 52. BD*( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 13.26 9.21 1.033 52. BD*( 1)Sb 1 - F 5 / 30. RY*( 1) F 2 1.54 1.48 0.141 52. BD*( 1)Sb 1 - F 5 / 34. RY*( 1) F 3 0.58 1.60 0.090 52. BD*( 1)Sb 1 - F 5 / 37. RY*( 4) F 3 0.90 0.97 0.087 52. BD*( 1)Sb 1 - F 5 / 44. RY*( 3) F 5 2.19 1.02 0.140 52. BD*( 1)Sb 1 - F 5 / 46. RY*( 1) F 6 1.54 1.48 0.141 52. BD*( 1)Sb 1 - F 5 / 51. BD*( 1)Sb 1 - F 3 7.93 0.04 0.041 53. BD*( 1)Sb 1 - F 6 / 26. RY*( 1)Sb 1 7.96 0.15 0.100 53. BD*( 1)Sb 1 - F 6 / 27. RY*( 2)Sb 1 2.65 0.15 0.058 53. BD*( 1)Sb 1 - F 6 / 28. RY*( 3)Sb 1 2.23 0.22 0.064 53. BD*( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 13.26 9.21 1.033 53. BD*( 1)Sb 1 - F 6 / 30. RY*( 1) F 2 1.54 1.48 0.141 53. BD*( 1)Sb 1 - F 6 / 34. RY*( 1) F 3 0.58 1.60 0.090 53. BD*( 1)Sb 1 - F 6 / 37. RY*( 4) F 3 0.90 0.97 0.087 53. BD*( 1)Sb 1 - F 6 / 42. RY*( 1) F 5 1.54 1.48 0.141 53. BD*( 1)Sb 1 - F 6 / 48. RY*( 3) F 6 2.19 1.02 0.140 53. BD*( 1)Sb 1 - F 6 / 51. BD*( 1)Sb 1 - F 3 7.93 0.04 0.041 from unit 1 to unit 2 1. BD ( 1)Sb 1 - F 2 / 38. RY*( 1) F 4 0.40 2.69 0.029 1. BD ( 1)Sb 1 - F 2 / 39. RY*( 2) F 4 0.19 1.80 0.016 2. BD ( 1)Sb 1 - F 3 / 41. RY*( 4) F 4 0.23 2.04 0.020 3. BD ( 1)Sb 1 - F 5 / 38. RY*( 1) F 4 0.40 2.69 0.029 3. BD ( 1)Sb 1 - F 5 / 40. RY*( 3) F 4 0.14 1.80 0.014 4. BD ( 1)Sb 1 - F 6 / 38. RY*( 1) F 4 0.40 2.69 0.029 4. BD ( 1)Sb 1 - F 6 / 40. RY*( 3) F 4 0.14 1.80 0.014 11. LP ( 2) F 2 / 39. RY*( 2) F 4 0.07 1.33 0.009 21. LP ( 2) F 5 / 40. RY*( 3) F 4 0.05 1.33 0.008 24. LP ( 2) F 6 / 40. RY*( 3) F 4 0.05 1.33 0.008 50. BD*( 1)Sb 1 - F 2 / 38. RY*( 1) F 4 0.19 1.60 0.051 50. BD*( 1)Sb 1 - F 2 / 41. RY*( 4) F 4 1.29 0.98 0.105 51. BD*( 1)Sb 1 - F 3 / 38. RY*( 1) F 4 1.12 1.55 0.131 52. BD*( 1)Sb 1 - F 5 / 38. RY*( 1) F 4 0.19 1.60 0.051 52. BD*( 1)Sb 1 - F 5 / 41. RY*( 4) F 4 1.29 0.98 0.105 53. BD*( 1)Sb 1 - F 6 / 38. RY*( 1) F 4 0.19 1.60 0.051 53. BD*( 1)Sb 1 - F 6 / 41. RY*( 4) F 4 1.29 0.98 0.105 from unit 2 to unit 1 7. CR ( 1) F 4 / 28. RY*( 3)Sb 1 0.22 24.83 0.066 7. CR ( 1) F 4 / 50. BD*( 1)Sb 1 - F 2 1.68 24.61 0.190 7. CR ( 1) F 4 / 51. BD*( 1)Sb 1 - F 3 4.00 24.65 0.292 7. CR ( 1) F 4 / 52. BD*( 1)Sb 1 - F 5 1.68 24.61 0.190 7. CR ( 1) F 4 / 53. BD*( 1)Sb 1 - F 6 1.68 24.61 0.190 16. LP ( 1) F 4 / 28. RY*( 3)Sb 1 1.07 1.46 0.035 16. LP ( 1) F 4 / 29. RY*( 4)Sb 1 0.07 10.45 0.025 16. LP ( 1) F 4 / 50. BD*( 1)Sb 1 - F 2 4.72 1.24 0.072 16. LP ( 1) F 4 / 51. BD*( 1)Sb 1 - F 3 14.37 1.29 0.126 16. LP ( 1) F 4 / 52. BD*( 1)Sb 1 - F 5 4.72 1.24 0.072 16. LP ( 1) F 4 / 53. BD*( 1)Sb 1 - F 6 4.72 1.24 0.072 17. LP ( 2) F 4 / 43. RY*( 2) F 5 0.07 1.33 0.009 17. LP ( 2) F 4 / 47. RY*( 2) F 6 0.07 1.33 0.009 17. LP ( 2) F 4 / 52. BD*( 1)Sb 1 - F 5 5.68 0.61 0.054 17. LP ( 2) F 4 / 53. BD*( 1)Sb 1 - F 6 5.68 0.61 0.054 18. LP ( 3) F 4 / 31. RY*( 2) F 2 0.10 1.33 0.010 18. LP ( 3) F 4 / 50. BD*( 1)Sb 1 - F 2 7.57 0.61 0.063 18. LP ( 3) F 4 / 52. BD*( 1)Sb 1 - F 5 1.89 0.61 0.031 18. LP ( 3) F 4 / 53. BD*( 1)Sb 1 - F 6 1.89 0.61 0.031 19. LP ( 4) F 4 / 28. RY*( 3)Sb 1 1.71 1.12 0.042 19. LP ( 4) F 4 / 29. RY*( 4)Sb 1 23.49 10.12 0.466 19. LP ( 4) F 4 / 30. RY*( 1) F 2 1.55 2.38 0.058 19. LP ( 4) F 4 / 31. RY*( 2) F 2 0.16 1.63 0.016 19. LP ( 4) F 4 / 32. RY*( 3) F 2 0.54 1.92 0.031 19. LP ( 4) F 4 / 34. RY*( 1) F 3 0.91 2.50 0.046 19. LP ( 4) F 4 / 37. RY*( 4) F 3 0.33 1.88 0.024 19. LP ( 4) F 4 / 42. RY*( 1) F 5 1.55 2.38 0.058 19. LP ( 4) F 4 / 43. RY*( 2) F 5 0.16 1.63 0.016 19. LP ( 4) F 4 / 44. RY*( 3) F 5 0.54 1.92 0.031 19. LP ( 4) F 4 / 46. RY*( 1) F 6 1.55 2.38 0.058 19. LP ( 4) F 4 / 47. RY*( 2) F 6 0.16 1.63 0.016 19. LP ( 4) F 4 / 48. RY*( 3) F 6 0.54 1.92 0.031 19. LP ( 4) F 4 / 50. BD*( 1)Sb 1 - F 2 59.72 0.91 0.212 19. LP ( 4) F 4 / 51. BD*( 1)Sb 1 - F 3 40.09 0.95 0.179 19. LP ( 4) F 4 / 52. BD*( 1)Sb 1 - F 5 59.72 0.91 0.212 19. LP ( 4) F 4 / 53. BD*( 1)Sb 1 - F 6 59.72 0.91 0.212 within unit 2 19. LP ( 4) F 4 / 41. RY*( 4) F 4 1.73 1.88 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4Sb) 1. BD ( 1)Sb 1 - F 2 1.98240 -0.97218 51(g),50(g),29(g),52(g) 53(g),38(r),39(r) 2. BD ( 1)Sb 1 - F 3 1.96030 -0.94589 29(g),50(g),52(g),53(g) 51(g),28(g),30(v),42(v) 46(v),41(r) 3. BD ( 1)Sb 1 - F 5 1.98240 -0.97218 51(g),52(g),29(g),50(g) 53(g),38(r),40(r) 4. BD ( 1)Sb 1 - F 6 1.98240 -0.97218 51(g),53(g),29(g),50(g) 52(g),38(r),40(r) 5. CR ( 1) F 2 2.00000 -24.51841 6. CR ( 1) F 3 2.00000 -24.49071 8. CR ( 1) F 5 2.00000 -24.51841 9. CR ( 1) F 6 2.00000 -24.51841 10. LP ( 1) F 2 1.99566 -1.14181 27(v),51(v),52(v),53(v) 11. LP ( 2) F 2 1.97395 -0.50211 51(v),50(g),52(v),53(v) 39(r) 12. LP ( 3) F 2 1.95306 -0.50498 52(v),53(v) 13. LP ( 1) F 3 1.99318 -1.12203 28(v) 14. LP ( 2) F 3 1.96477 -0.48663 52(v),53(v) 15. LP ( 3) F 3 1.96477 -0.48663 50(v),52(v),53(v) 20. LP ( 1) F 5 1.99566 -1.14181 51(v),26(v),50(v),53(v) 21. LP ( 2) F 5 1.97395 -0.50211 51(v),50(v),52(g),53(v) 40(r) 22. LP ( 3) F 5 1.95306 -0.50498 50(v),53(v) 23. LP ( 1) F 6 1.99566 -1.14181 51(v),26(v),50(v),52(v) 24. LP ( 2) F 6 1.97395 -0.50211 51(v),50(v),52(v),53(g) 40(r) 25. LP ( 3) F 6 1.95306 -0.50498 50(v),52(v) 26. RY*( 1)Sb 1 0.00601 0.26637 27. RY*( 2)Sb 1 0.00601 0.26637 28. RY*( 3)Sb 1 0.00566 0.33528 29. RY*( 4)Sb 1 0.00024 9.32907 30. RY*( 1) F 2 0.00165 1.59679 31. RY*( 2) F 2 0.00073 0.84506 32. RY*( 3) F 2 0.00017 1.13833 33. RY*( 4) F 2 0.00005 0.82314 34. RY*( 1) F 3 0.00097 1.71635 35. RY*( 2) F 3 0.00057 0.82309 36. RY*( 3) F 3 0.00057 0.82309 37. RY*( 4) F 3 0.00016 1.09278 42. RY*( 1) F 5 0.00165 1.59679 43. RY*( 2) F 5 0.00073 0.84506 44. RY*( 3) F 5 0.00017 1.13833 45. RY*( 4) F 5 0.00005 0.82314 46. RY*( 1) F 6 0.00165 1.59679 47. RY*( 2) F 6 0.00073 0.84506 48. RY*( 3) F 6 0.00017 1.13833 49. RY*( 4) F 6 0.00005 0.82314 50. BD*( 1)Sb 1 - F 2 0.18201 0.11906 53(g),52(g),29(g),27(g) 51(g),32(g),28(g),42(v) 46(v),41(r),37(v),34(v) 38(r) 51. BD*( 1)Sb 1 - F 3 0.16059 0.16391 28(g),29(g),50(g),52(g) 53(g),37(g),38(r) 52. BD*( 1)Sb 1 - F 5 0.18201 0.11906 50(g),53(g),29(g),26(g) 51(g),27(g),44(g),28(g) 30(v),46(v),41(r),37(v) 34(v),38(r) 53. BD*( 1)Sb 1 - F 6 0.18201 0.11906 50(g),52(g),29(g),26(g) 51(g),27(g),48(g),28(g) 30(v),42(v),41(r),37(v) 34(v),38(r) ------------------------------- Total Lewis 85.59823 ( 99.1491%) Valence non-Lewis 0.70661 ( 0.8185%) Rydberg non-Lewis 0.02799 ( 0.0324%) ------------------------------- Total unit 1 86.33283 (100.0000%) Charge unit 1 0.66717 Molecular unit 2 (F) 7. CR ( 1) F 4 2.00000 -24.49071 51(r),50(r),52(r),53(r) 28(r) 16. LP ( 1) F 4 1.99318 -1.12213 51(r),50(r),52(r),53(r) 28(r),29(r) 17. LP ( 2) F 4 1.96477 -0.48663 52(r),53(r),43(r),47(r) 18. LP ( 3) F 4 1.96477 -0.48663 50(r),52(r),53(r),31(r) 19. LP ( 4) F 4 1.74220 -0.78646 50(r),52(r),53(r),51(r) 29(r),41(g),28(r),30(r) 42(r),46(r),34(r),32(r) 44(r),48(r),37(r),31(r) 43(r),47(r) 38. RY*( 1) F 4 0.00095 1.71477 39. RY*( 2) F 4 0.00057 0.82309 40. RY*( 3) F 4 0.00057 0.82309 41. RY*( 4) F 4 0.00016 1.09440 ------------------------------- Total Lewis 9.66492 ( 99.9768%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00224 ( 0.0232%) ------------------------------- Total unit 2 9.66717 (100.0000%) Charge unit 2 -0.66717 Sorting of NBOs: 5 8 9 7 6 10 20 23 16 13 Sorting of NBOs: 4 1 3 2 19 25 22 12 24 21 Sorting of NBOs: 11 14 17 15 18 52 50 53 51 27 Sorting of NBOs: 26 28 35 40 36 39 33 49 45 31 Sorting of NBOs: 47 43 37 41 32 48 44 42 46 30 Sorting of NBOs: 38 34 29 Reordering of NBOs for storage: 5 8 9 7 6 10 20 23 16 13 Reordering of NBOs for storage: 4 1 3 2 19 25 22 12 24 21 Reordering of NBOs for storage: 11 14 17 15 18 52 50 53 51 27 Reordering of NBOs for storage: 26 28 35 40 36 39 33 49 45 31 Reordering of NBOs for storage: 47 43 37 41 32 48 44 42 46 30 Reordering of NBOs for storage: 38 34 29 Labels of output orbitals: CR CR CR CR CR LP LP LP LP LP BD BD BD BD LP LP LP LP LP LP Labels of output orbitals: LP LP LP LP LP BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 432 LenP2D= 2332. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 0.142771422 0.000000000 0.000000000 3 9 0.000000000 0.000000000 -0.153182265 4 9 0.000000000 0.000000000 0.153182265 5 9 -0.071385711 0.123643678 0.000000000 6 9 -0.071385711 -0.123643678 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.153182265 RMS 0.077488583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153182265 RMS 0.068550410 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05475 0.07653 0.10150 0.11053 0.19001 Eigenvalues --- 0.25000 0.25000 0.44253 0.44253 0.44253 Eigenvalues --- 0.44253 0.44253 RFO step: Lambda=-1.75016661D-01 EMin= 5.47472520D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.06255432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.33D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23143 0.14277 0.00000 0.13028 0.13028 3.36171 R2 3.23143 0.15318 0.00000 0.13978 0.13978 3.37122 R3 3.23143 0.15318 0.00000 0.13978 0.13978 3.37122 R4 3.23143 0.14277 0.00000 0.13028 0.13028 3.36171 R5 3.23143 0.14277 0.00000 0.13028 0.13028 3.36171 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.153182 0.000450 NO RMS Force 0.068550 0.000300 NO Maximum Displacement 0.139783 0.001800 NO RMS Displacement 0.062554 0.001200 NO Predicted change in Energy=-7.871309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 -0.543260 0.120724 0.000000 2 9 0 1.235683 0.120724 0.000000 3 9 0 -0.543260 0.120724 -1.783970 4 9 0 -0.543260 0.120724 1.783970 5 9 0 -1.432731 1.661334 0.000000 6 9 0 -1.432731 -1.419885 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.778943 0.000000 3 F 1.783970 2.519363 0.000000 4 F 1.783970 2.519363 3.567940 0.000000 5 F 1.778943 3.081220 2.519363 2.519363 0.000000 6 F 1.778943 3.081220 2.519363 2.519363 3.081220 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.778943 0.000000 3 9 0 0.000000 0.000000 1.783970 4 9 0 0.000000 0.000000 -1.783970 5 9 0 1.540610 -0.889471 0.000000 6 9 0 -1.540610 -0.889471 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8019141 2.3938981 2.3938981 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 222.6830747880 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 3 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 432 LenP2D= 2310. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 7.09D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "H:\Year 1\Comp Labs\3) IMM2\1styearlabs\DCoogan_SbF5_optf_pop_3.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 (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?D) (?D) (?D) (?E) (?E) (?E) (?F) (?F) (?F) (?F) Virtual (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?G) (?G) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?G) (?G) (?G) (?G) (?G) ExpMin= 8.00D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1932774. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 107 IAlg= 4 N= 53 NDim= 53 NE2= 15188738 trying DSYEV. SCF Done: E(RB3LYP) = -504.681201372 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0102 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 432 LenP2D= 2310. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 0.075064776 0.000000000 0.000000000 3 9 0.000000000 0.000000000 -0.079312253 4 9 0.000000000 0.000000000 0.079312253 5 9 -0.037532388 0.065008003 0.000000000 6 9 -0.037532388 -0.065008003 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.079312253 RMS 0.040472919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079312253 RMS 0.035804438 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.38D-02 DEPred=-7.87D-02 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.38D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.545 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.81548. Iteration 1 RMS(Cart)= 0.09325048 RMS(Int)= 0.02062728 Iteration 2 RMS(Cart)= 0.02062728 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36171 0.07506 0.23653 0.00000 0.23653 3.59824 R2 3.37122 0.07931 0.25377 0.00000 0.25377 3.62499 R3 3.37122 0.07931 0.25377 0.00000 0.25377 3.62499 R4 3.36171 0.07506 0.23653 0.00000 0.23653 3.59824 R5 3.36171 0.07506 0.23653 0.00000 0.23653 3.59824 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.079312 0.000450 NO RMS Force 0.035804 0.000300 NO Maximum Displacement 0.253775 0.001800 NO RMS Displacement 0.113566 0.001200 NO Predicted change in Energy=-1.587477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 -0.543260 0.120724 0.000000 2 9 0 1.360848 0.120724 0.000000 3 9 0 -0.543260 0.120724 -1.918262 4 9 0 -0.543260 0.120724 1.918262 5 9 0 -1.495313 1.769730 0.000000 6 9 0 -1.495313 -1.528281 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.904108 0.000000 3 F 1.918262 2.702842 0.000000 4 F 1.918262 2.702842 3.836524 0.000000 5 F 1.904108 3.298011 2.702842 2.702842 0.000000 6 F 1.904108 3.298011 2.702842 2.702842 3.298011 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.904108 0.000000 3 9 0 0.000000 0.000000 1.918262 4 9 0 0.000000 0.000000 -1.918262 5 9 0 1.649006 -0.952054 0.000000 6 9 0 -1.649006 -0.952054 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4456585 2.0785547 2.0785547 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.6603410159 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 3 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2258. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 8.57D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "H:\Year 1\Comp Labs\3) IMM2\1styearlabs\DCoogan_SbF5_optf_pop_3.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 (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 8.00D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1932774. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. DSYEVD-2 returned Info= 107 IAlg= 4 N= 53 NDim= 53 NE2= 15188738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.720578069 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0123 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2258. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 -0.003462290 0.000000000 0.000000000 3 9 0.000000000 0.000000000 0.004267076 4 9 0.000000000 0.000000000 -0.004267076 5 9 0.001731145 -0.002998431 0.000000000 6 9 0.001731145 0.002998431 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004267076 RMS 0.002005246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004267076 RMS 0.001773944 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05475 0.07653 0.10150 0.11053 0.19001 Eigenvalues --- 0.25000 0.25000 0.33083 0.44253 0.44253 Eigenvalues --- 0.44253 0.44255 RFO step: Lambda=-9.08936497D-07 EMin= 5.47472520D-02 Quartic linear search produced a step of -0.06512. Iteration 1 RMS(Cart)= 0.00740294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.69D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59824 -0.00346 -0.01540 0.00054 -0.01486 3.58338 R2 3.62499 -0.00427 -0.01653 -0.00076 -0.01729 3.60770 R3 3.62499 -0.00427 -0.01653 -0.00076 -0.01729 3.60770 R4 3.59824 -0.00346 -0.01540 0.00054 -0.01486 3.58338 R5 3.59824 -0.00346 -0.01540 0.00054 -0.01486 3.58338 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.004267 0.000450 NO RMS Force 0.001774 0.000300 NO Maximum Displacement 0.017291 0.001800 NO RMS Displacement 0.007403 0.001200 NO Predicted change in Energy=-9.335961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 -0.543260 0.120724 0.000000 2 9 0 1.352984 0.120724 0.000000 3 9 0 -0.543260 0.120724 -1.909112 4 9 0 -0.543260 0.120724 1.909112 5 9 0 -1.491381 1.762920 0.000000 6 9 0 -1.491382 -1.521471 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.896244 0.000000 3 F 1.909112 2.690808 0.000000 4 F 1.909112 2.690808 3.818224 0.000000 5 F 1.896244 3.284391 2.690808 2.690808 0.000000 6 F 1.896244 3.284391 2.690808 2.690808 3.284391 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.896244 0.000000 3 9 0 0.000000 0.000000 1.909112 4 9 0 0.000000 0.000000 -1.909112 5 9 0 1.642195 -0.948122 0.000000 6 9 0 -1.642195 -0.948122 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4659850 2.0973802 2.0973802 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.5757088828 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 3 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 8.48D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "H:\Year 1\Comp Labs\3) IMM2\1styearlabs\DCoogan_SbF5_optf_pop_3.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 (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=1932774. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. DSYEVD-2 returned Info= 107 IAlg= 4 N= 53 NDim= 53 NE2= 15188738 trying DSYEV. SCF Done: E(RB3LYP) = -504.720728918 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0122 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 0.000178828 0.000000000 0.000000000 3 9 0.000000000 0.000000000 0.000157813 4 9 0.000000000 0.000000000 -0.000157813 5 9 -0.000089414 0.000154870 0.000000000 6 9 -0.000089414 -0.000154870 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178828 RMS 0.000089984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178828 RMS 0.000079605 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.51D-04 DEPred=-9.34D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 8.4853D-01 1.0651D-01 Trust test= 1.62D+00 RLast= 3.55D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05475 0.07653 0.10150 0.11053 0.19001 Eigenvalues --- 0.24146 0.25000 0.25000 0.44248 0.44253 Eigenvalues --- 0.44253 0.44253 RFO step: Lambda=-3.16349928D-07 EMin= 5.47472520D-02 Quartic linear search produced a step of -0.00808. Iteration 1 RMS(Cart)= 0.00018535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.33D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58338 0.00018 0.00012 0.00033 0.00045 3.58383 R2 3.60770 -0.00016 0.00014 -0.00044 -0.00030 3.60740 R3 3.60770 -0.00016 0.00014 -0.00044 -0.00030 3.60740 R4 3.58338 0.00018 0.00012 0.00033 0.00045 3.58383 R5 3.58338 0.00018 0.00012 0.00033 0.00045 3.58383 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-1.685367D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8962 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.9091 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.9091 -DE/DX = -0.0002 ! ! R4 R(1,5) 1.8962 -DE/DX = 0.0002 ! ! R5 R(1,6) 1.8962 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 -0.543260 0.120724 0.000000 2 9 0 1.352984 0.120724 0.000000 3 9 0 -0.543260 0.120724 -1.909112 4 9 0 -0.543260 0.120724 1.909112 5 9 0 -1.491381 1.762920 0.000000 6 9 0 -1.491382 -1.521471 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.896244 0.000000 3 F 1.909112 2.690808 0.000000 4 F 1.909112 2.690808 3.818224 0.000000 5 F 1.896244 3.284391 2.690808 2.690808 0.000000 6 F 1.896244 3.284391 2.690808 2.690808 3.284391 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.896244 0.000000 3 9 0 0.000000 0.000000 1.909112 4 9 0 0.000000 0.000000 -1.909112 5 9 0 1.642195 -0.948122 0.000000 6 9 0 -1.642195 -0.948122 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4659850 2.0973802 2.0973802 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.77134 -24.77134 -24.77134 -24.75239 -24.75239 Alpha occ. eigenvalues -- -1.27229 -1.24438 -1.24438 -1.23147 -1.21295 Alpha occ. eigenvalues -- -0.68442 -0.56405 -0.56405 -0.56232 -0.49679 Alpha occ. eigenvalues -- -0.49679 -0.48984 -0.48984 -0.48228 -0.47720 Alpha occ. eigenvalues -- -0.47418 -0.46449 -0.46449 -0.45334 -0.45334 Alpha virt. eigenvalues -- -0.21072 -0.05484 -0.05484 0.01023 0.25806 Alpha virt. eigenvalues -- 0.25806 0.28056 0.59177 0.59177 0.73408 Alpha virt. eigenvalues -- 0.73408 0.75563 0.77791 0.82690 0.83605 Alpha virt. eigenvalues -- 0.83605 0.87959 0.92558 0.92558 0.95890 Alpha virt. eigenvalues -- 0.95890 1.08806 1.31649 1.60574 1.60574 Alpha virt. eigenvalues -- 1.73826 1.83389 10.25255 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -24.77134 -24.77134 -24.77134 -24.75239 -24.75239 1 1 Sb 1S 0.00016 0.00000 0.00000 0.00000 0.00011 2 2S 0.00105 0.00000 0.00000 0.00000 0.00074 3 3PX 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1.38686 22 4PY 1.38686 23 4PZ 1.13624 24 5PX 0.56557 25 5PY 0.56557 26 5PZ 0.45494 27 4 F 1S 1.99942 28 2S 1.00779 29 3S 0.96715 30 4PX 1.38686 31 4PY 1.38686 32 4PZ 1.13624 33 5PX 0.56557 34 5PY 0.56557 35 5PZ 0.45494 36 5 F 1S 1.99942 37 2S 1.00932 38 3S 0.96865 39 4PX 1.19288 40 4PY 1.31196 41 4PZ 1.40170 42 5PX 0.48293 43 5PY 0.53686 44 5PZ 0.55867 45 6 F 1S 1.99942 46 2S 1.00932 47 3S 0.96865 48 4PX 1.19288 49 4PY 1.31196 50 4PZ 1.40170 51 5PX 0.48293 52 5PY 0.53686 53 5PZ 0.55867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 1.827401 0.167582 0.170941 0.170941 0.167582 0.167582 2 F 0.167582 9.332015 -0.016358 -0.016358 -0.002246 -0.002246 3 F 0.170941 -0.016358 9.348259 0.000279 -0.016358 -0.016358 4 F 0.170941 -0.016358 0.000279 9.348259 -0.016358 -0.016358 5 F 0.167582 -0.002246 -0.016358 -0.016358 9.332015 -0.002246 6 F 0.167582 -0.002246 -0.016358 -0.016358 -0.002246 9.332015 Mulliken charges: 1 1 Sb 2.327971 2 F -0.462388 3 F -0.470404 4 F -0.470404 5 F -0.462388 6 F -0.462388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 2.327971 2 F -0.462388 3 F -0.470404 4 F -0.470404 5 F -0.462388 6 F -0.462388 Electronic spatial extent (au): = 686.7878 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= -45.8492 YY= -45.8492 ZZ= -50.6227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5912 YY= 1.5912 ZZ= -3.1823 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -10.2973 ZZZ= 0.0000 XYY= 0.0000 XXY= 10.2973 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.4911 YYYY= -224.4911 ZZZZ= -308.6419 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.8304 XXZZ= -76.6031 YYZZ= -76.6031 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.085757088828D+02 E-N=-1.618758995414D+03 KE= 4.986188453585D+02 Symmetry A1 KE= 2.738173672723D+02 Symmetry A2 KE= 1.258619951069D+01 Symmetry B1 KE= 1.060822169397D+02 Symmetry B2 KE= 1.061330616358D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -24.771342 37.175866 2 (E')--O -24.771342 37.176227 3 (E')--O -24.771342 37.176227 4 (A2")--O -24.752392 37.175348 5 (A1')--O -24.752387 37.176621 6 (A1')--O -1.272290 3.414636 7 (E')--O -1.244379 3.819737 8 (E')--O -1.244379 3.819737 9 (A2")--O -1.231469 3.768343 10 (A1')--O -1.212945 3.992211 11 (A1')--O -0.684419 2.015450 12 (E')--O -0.564053 2.580424 13 (E')--O -0.564053 2.580424 14 (A2")--O -0.562323 2.593214 15 (E")--O -0.496794 2.950801 16 (E")--O -0.496794 2.950801 17 (E')--O -0.489840 3.086255 18 (E')--O -0.489840 3.086255 19 (A2')--O -0.482279 3.177719 20 (A1')--O -0.477197 3.270510 21 (A2")--O -0.474182 3.236526 22 (E')--O -0.464486 3.200747 23 (E')--O -0.464486 3.200747 24 (E")--O -0.453336 3.342299 25 (E")--O -0.453336 3.342299 26 (A1')--V -0.210719 2.888994 27 (E')--V -0.054840 1.891468 28 (E')--V -0.054840 1.891468 29 (A2")--V 0.010225 2.044428 30 (E')--V 0.258058 1.191864 31 (E')--V 0.258058 1.191864 32 (A2")--V 0.280557 1.459903 33 (E")--V 0.591771 3.434062 34 (E")--V 0.591771 3.434062 35 (E')--V 0.734084 3.481042 36 (E')--V 0.734084 3.481042 37 (A2')--V 0.755634 3.493994 38 (A1')--V 0.777909 3.369869 39 (A2")--V 0.826899 3.199008 40 (E')--V 0.836046 3.359823 41 (E')--V 0.836046 3.359823 42 (A1')--V 0.879591 3.682638 43 (E")--V 0.925582 3.585188 44 (E")--V 0.925582 3.585188 45 (E')--V 0.958903 3.525873 46 (E')--V 0.958903 3.525873 47 (A2")--V 1.088058 3.527871 48 (A1')--V 1.316486 5.107855 49 (E')--V 1.605738 5.039658 50 (E')--V 1.605738 5.039658 51 (A1')--V 1.738257 5.262103 52 (A2")--V 1.833893 5.266385 53 (A1')--V 10.252549 2.345442 Total kinetic energy from orbitals= 4.986188453585D+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: SbF5 Optimisation Storage needed: 8693 in NPA, 11440 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sb 1 S Val( 5S) 0.88729 -0.45649 2 Sb 1 S Ryd( 6S) 0.00002 10.00065 3 Sb 1 px Val( 5p) 0.35548 -0.14797 4 Sb 1 px Ryd( 6p) 0.00480 0.27989 5 Sb 1 py Val( 5p) 0.35548 -0.14797 6 Sb 1 py Ryd( 6p) 0.00480 0.27989 7 Sb 1 pz Val( 5p) 0.34685 -0.09817 8 Sb 1 pz Ryd( 6p) 0.00491 0.32292 9 F 2 S Cor( 1S) 2.00000 -24.56858 10 F 2 S Val( 2S) 1.95975 -1.38293 11 F 2 S Ryd( 3S) 0.00085 1.53604 12 F 2 px Val( 2p) 1.95870 -0.48212 13 F 2 px Ryd( 3p) 0.00006 0.80544 14 F 2 py Val( 2p) 1.70882 -0.50003 15 F 2 py Ryd( 3p) 0.00040 0.91007 16 F 2 pz Val( 2p) 1.97657 -0.48014 17 F 2 pz Ryd( 3p) 0.00049 0.81796 18 F 3 S Cor( 1S) 2.00000 -24.55129 19 F 3 S Val( 2S) 1.96006 -1.36373 20 F 3 S Ryd( 3S) 0.00071 1.59096 21 F 3 px Val( 2p) 1.96851 -0.46421 22 F 3 px Ryd( 3p) 0.00035 0.80662 23 F 3 py Val( 2p) 1.96851 -0.46421 24 F 3 py Ryd( 3p) 0.00035 0.80662 25 F 3 pz Val( 2p) 1.71302 -0.48249 26 F 3 pz Ryd( 3p) 0.00023 0.93098 27 F 4 S Cor( 1S) 2.00000 -24.55129 28 F 4 S Val( 2S) 1.96006 -1.36373 29 F 4 S Ryd( 3S) 0.00071 1.59096 30 F 4 px Val( 2p) 1.96851 -0.46421 31 F 4 px Ryd( 3p) 0.00035 0.80662 32 F 4 py Val( 2p) 1.96851 -0.46421 33 F 4 py Ryd( 3p) 0.00035 0.80662 34 F 4 pz Val( 2p) 1.71302 -0.48249 35 F 4 pz Ryd( 3p) 0.00023 0.93098 36 F 5 S Cor( 1S) 2.00000 -24.56858 37 F 5 S Val( 2S) 1.95975 -1.38293 38 F 5 S Ryd( 3S) 0.00085 1.53604 39 F 5 px Val( 2p) 1.77129 -0.49556 40 F 5 px Ryd( 3p) 0.00031 0.88391 41 F 5 py Val( 2p) 1.89623 -0.48660 42 F 5 py Ryd( 3p) 0.00015 0.83160 43 F 5 pz Val( 2p) 1.97657 -0.48014 44 F 5 pz Ryd( 3p) 0.00049 0.81796 45 F 6 S Cor( 1S) 2.00000 -24.56858 46 F 6 S Val( 2S) 1.95975 -1.38293 47 F 6 S Ryd( 3S) 0.00085 1.53604 48 F 6 px Val( 2p) 1.77129 -0.49556 49 F 6 px Ryd( 3p) 0.00031 0.88391 50 F 6 py Val( 2p) 1.89623 -0.48660 51 F 6 py Ryd( 3p) 0.00015 0.83160 52 F 6 pz Val( 2p) 1.97657 -0.48014 53 F 6 pz Ryd( 3p) 0.00049 0.81796 [ 46 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sb 1 3.04038 46.00000 1.94510 0.01453 47.95962 F 2 -0.60564 2.00000 7.60384 0.00180 9.60564 F 3 -0.61173 2.00000 7.61009 0.00164 9.61173 F 4 -0.61173 2.00000 7.61009 0.00164 9.61173 F 5 -0.60564 2.00000 7.60384 0.00180 9.60564 F 6 -0.60564 2.00000 7.60384 0.00180 9.60564 ======================================================================= * Total * 0.00000 55.99999 39.97680 0.02321 96.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 9.99999 ( 99.9999% of 10) Valence 39.97680 ( 99.9420% of 40) Natural Minimal Basis 95.97679 ( 99.9758% of 96) Natural Rydberg Basis 0.02321 ( 0.0242% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sb 1 [core]5S( 0.89)5p( 1.06)6p( 0.01) F 2 [core]2S( 1.96)2p( 5.64) F 3 [core]2S( 1.96)2p( 5.65) F 4 [core]2S( 1.96)2p( 5.65) F 5 [core]2S( 1.96)2p( 5.64) F 6 [core]2S( 1.96)2p( 5.64) NATURAL BOND ORBITAL ANALYSIS: The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 94.86566 1.13434 5 3 0 17 2 4 0.56 2(2) 1.90 94.94260 1.05740 5 3 0 17 2 4 0.54 3(3) 1.90 95.06863 0.93137 5 4 0 16 1 4 0.56 4(4) 1.90 95.13374 0.86626 5 4 0 16 1 4 0.54 5(5) 1.90 94.86566 1.13434 5 3 0 17 2 4 0.56 6(6) 1.90 95.13374 0.86626 5 4 0 16 1 4 0.54 7(1) 1.80 95.13374 0.86626 5 4 0 16 1 4 0.54 8(2) 1.80 94.86566 1.13434 5 3 0 17 2 4 0.56 9(3) 1.80 95.13374 0.86626 5 4 0 16 1 4 0.54 10(1) 1.70 95.13374 0.86626 5 4 0 16 1 4 0.54 11(2) 1.70 94.86566 1.13434 5 3 0 17 2 4 0.56 12(3) 1.70 95.13374 0.86626 5 4 0 16 1 4 0.54 13(1) 1.60 94.03180 1.96820 5 0 0 20 0 4 0.56 14(2) 1.60 94.03180 1.96820 5 0 0 20 0 4 0.56 15(1) 1.50 94.03180 1.96820 5 0 0 20 0 4 0.56 16(2) 1.50 94.03180 1.96820 5 0 0 20 0 4 0.56 17(1) 1.90 95.13374 0.86626 5 4 0 16 1 4 0.54 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 46.00000 Core 9.99999 (100.000% of 10) Valence Lewis 39.13375 ( 97.834% of 40) ================== ============================ Total Lewis 95.13374 ( 99.098% of 96) ----------------------------------------------------- Valence non-Lewis 0.83898 ( 0.874% of 96) Rydberg non-Lewis 0.02728 ( 0.028% of 96) ================== ============================ Total non-Lewis 0.86626 ( 0.902% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95901) BD ( 1)Sb 1 - F 2 ( 16.36%) 0.4044*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 0.0000 0.0000 -0.8150 0.0496 0.2230 -0.0149 ( 83.64%) 0.9146* F 2 s( 10.72%)p 8.33( 89.28%) 0.0000 -0.3273 -0.0031 0.0000 0.0000 0.9449 0.0007 0.0000 0.0000 2. (1.92993) BD ( 1)Sb 1 - F 3 ( 14.21%) 0.3769*Sb 1 s( 14.98%)p 5.67( 85.02%) -0.3871 0.0047 0.0000 0.0000 0.0000 0.0000 -0.9200 0.0614 ( 85.79%) 0.9263* F 3 s( 10.27%)p 8.74( 89.73%) 0.0000 -0.3204 -0.0027 0.0000 0.0000 0.0000 0.0000 0.9473 0.0007 3. (1.95901) BD ( 1)Sb 1 - F 5 ( 16.36%) 0.4044*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 -0.7058 0.0430 0.4075 -0.0248 0.2230 -0.0149 ( 83.64%) 0.9146* F 5 s( 10.72%)p 8.33( 89.28%) 0.0000 -0.3273 -0.0031 0.8183 0.0006 -0.4725 -0.0004 0.0000 0.0000 4. (1.95901) BD ( 1)Sb 1 - F 6 ( 16.36%) 0.4044*Sb 1 s( 28.34%)p 2.53( 71.66%) 0.5323 0.0024 -0.7058 0.0430 -0.4075 0.0248 -0.2230 0.0149 ( 83.64%) 0.9146* F 6 s( 10.72%)p 8.33( 89.28%) 0.0000 0.3273 0.0031 0.8183 0.0006 0.4725 0.0004 0.0000 0.0000 5. (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 6. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99396) LP ( 1) F 2 s( 89.28%)p 0.12( 10.72%) 0.0000 0.9449 0.0003 0.0000 0.0000 0.3273 -0.0005 0.0000 0.0000 11. (1.97658) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 12. (1.95870) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 13. (1.99195) LP ( 1) F 3 s( 89.74%)p 0.11( 10.26%) 0.0000 0.9473 0.0004 0.0000 0.0000 0.0000 0.0000 0.3204 -0.0001 14. (1.96851) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 15. (1.96851) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 16. (1.99195) LP ( 1) F 4 s( 89.74%)p 0.11( 10.26%) 0.0000 0.9473 0.0004 0.0000 0.0000 0.0000 0.0000 -0.3203 0.0001 17. (1.96851) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 18. (1.96851) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 19. (1.68114) LP ( 4) F 4 s( 10.26%)p 8.75( 89.74%) 0.0000 0.3203 -0.0013 0.0000 0.0000 0.0000 0.0000 0.9473 0.0026 20. (1.99396) LP ( 1) F 5 s( 89.28%)p 0.12( 10.72%) 0.0000 0.9449 0.0003 0.2835 -0.0004 -0.1637 0.0003 0.0000 0.0000 21. (1.97658) LP ( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 22. (1.95870) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.0005 0.8660 0.0008 0.0000 0.0000 23. (1.99396) LP ( 1) F 6 s( 89.28%)p 0.12( 10.72%) 0.0000 0.9449 0.0003 -0.2835 0.0004 -0.1637 0.0003 0.0000 0.0000 24. (1.97658) LP ( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 25. (1.95870) LP ( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 -0.0005 0.8660 0.0008 0.0000 0.0000 26. (0.00645) RY*( 1)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0608 0.9982 0.0000 0.0000 0.0000 0.0000 27. (0.00645) RY*( 2)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0608 0.9982 0.0000 0.0000 28. (0.00565) RY*( 3)Sb 1 s( 0.03%)p99.99( 99.97%) 0.0000 0.0180 0.0000 0.0000 0.0000 0.0000 0.0667 0.9976 29. (0.00003) RY*( 4)Sb 1 s( 99.96%)p 0.00( 0.04%) 30. (0.00119) RY*( 1) F 2 s( 71.39%)p 0.40( 28.61%) 0.0000 -0.0007 0.8449 0.0000 0.0000 0.0021 0.5349 0.0000 0.0000 31. (0.00048) RY*( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 32. (0.00007) RY*( 3) F 2 s( 28.61%)p 2.49( 71.39%) 33. (0.00006) RY*( 4) F 2 s( 0.00%)p 1.00(100.00%) 34. (0.00093) RY*( 1) F 3 s( 78.74%)p 0.27( 21.26%) 0.0000 -0.0009 0.8873 0.0000 0.0000 0.0000 0.0000 0.0019 0.4611 35. (0.00035) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00035) RY*( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 37. (0.00003) RY*( 4) F 3 s( 21.26%)p 3.70( 78.74%) 38. (0.00090) RY*( 1) F 4 s( 78.56%)p 0.27( 21.44%) 0.0000 0.0005 0.8863 0.0000 0.0000 0.0000 0.0000 0.0023 -0.4631 39. (0.00035) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 40. (0.00035) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 41. (0.00003) RY*( 4) F 4 s( 21.44%)p 3.66( 78.56%) 42. (0.00119) RY*( 1) F 5 s( 71.39%)p 0.40( 28.61%) 0.0000 -0.0007 0.8449 0.0018 0.4632 -0.0010 -0.2675 0.0000 0.0000 43. (0.00048) RY*( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 44. (0.00006) RY*( 3) F 5 s( 5.51%)p17.15( 94.49%) 45. (0.00007) RY*( 4) F 5 s( 23.10%)p 3.33( 76.90%) 46. (0.00119) RY*( 1) F 6 s( 71.39%)p 0.40( 28.61%) 0.0000 -0.0007 0.8449 -0.0018 -0.4632 -0.0010 -0.2675 0.0000 0.0000 47. (0.00048) RY*( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 48. (0.00006) RY*( 3) F 6 s( 5.51%)p17.15( 94.49%) 49. (0.00007) RY*( 4) F 6 s( 23.10%)p 3.33( 76.90%) 50. (0.22021) BD*( 1)Sb 1 - F 2 ( 83.64%) 0.9146*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 0.0000 0.0000 -0.8150 0.0496 0.2230 -0.0149 ( 16.36%) -0.4044* F 2 s( 10.72%)p 8.33( 89.28%) 0.0000 -0.3273 -0.0031 0.0000 0.0000 0.9449 0.0007 0.0000 0.0000 51. (0.17836) BD*( 1)Sb 1 - F 3 ( 85.79%) 0.9263*Sb 1 s( 14.98%)p 5.67( 85.02%) -0.3871 0.0047 0.0000 0.0000 0.0000 0.0000 -0.9200 0.0614 ( 14.21%) -0.3769* F 3 s( 10.27%)p 8.74( 89.73%) 0.0000 -0.3204 -0.0027 0.0000 0.0000 0.0000 0.0000 0.9473 0.0007 52. (0.22021) BD*( 1)Sb 1 - F 5 ( 83.64%) 0.9146*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 -0.7058 0.0430 0.4075 -0.0248 0.2230 -0.0149 ( 16.36%) -0.4044* F 5 s( 10.72%)p 8.33( 89.28%) 0.0000 -0.3273 -0.0031 0.8183 0.0006 -0.4725 -0.0004 0.0000 0.0000 53. (0.22021) BD*( 1)Sb 1 - F 6 ( 83.64%) 0.9146*Sb 1 s( 28.34%)p 2.53( 71.66%) 0.5323 0.0024 -0.7058 0.0430 -0.4075 0.0248 -0.2230 0.0149 ( 16.36%) -0.4044* F 6 s( 10.72%)p 8.33( 89.28%) 0.0000 0.3273 0.0031 0.8183 0.0006 0.4725 0.0004 0.0000 0.0000 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 ======================================================================================== 1. BD ( 1)Sb 1 - F 2 90.0 90.0 105.2 90.0 15.2 -- -- -- 3. BD ( 1)Sb 1 - F 5 90.0 330.0 105.2 330.0 15.2 -- -- -- 4. BD ( 1)Sb 1 - F 6 90.0 210.0 105.2 210.0 15.2 -- -- -- 11. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 17. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 19. LP ( 4) F 4 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 5 -- -- 90.0 60.0 -- -- -- -- 24. LP ( 2) F 6 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 3) F 6 -- -- 90.0 120.0 -- -- -- -- 50. BD*( 1)Sb 1 - F 2 90.0 90.0 105.2 90.0 15.2 -- -- -- 52. BD*( 1)Sb 1 - F 5 90.0 330.0 105.2 330.0 15.2 -- -- -- 53. BD*( 1)Sb 1 - F 6 90.0 210.0 105.2 210.0 15.2 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 1. BD ( 1)Sb 1 - F 2 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 1. BD ( 1)Sb 1 - F 2 / 50. BD*( 1)Sb 1 - F 2 0.82 0.67 0.022 1. BD ( 1)Sb 1 - F 2 / 51. BD*( 1)Sb 1 - F 3 10.15 0.73 0.080 1. BD ( 1)Sb 1 - F 2 / 52. BD*( 1)Sb 1 - F 5 2.52 0.67 0.038 1. BD ( 1)Sb 1 - F 2 / 53. BD*( 1)Sb 1 - F 6 2.52 0.67 0.038 2. BD ( 1)Sb 1 - F 3 / 28. RY*( 3)Sb 1 0.71 1.04 0.025 2. BD ( 1)Sb 1 - F 3 / 29. RY*( 4)Sb 1 2.22 10.72 0.140 2. BD ( 1)Sb 1 - F 3 / 50. BD*( 1)Sb 1 - F 2 5.46 0.63 0.054 2. BD ( 1)Sb 1 - F 3 / 51. BD*( 1)Sb 1 - F 3 0.66 0.70 0.020 2. BD ( 1)Sb 1 - F 3 / 52. BD*( 1)Sb 1 - F 5 5.46 0.63 0.054 2. BD ( 1)Sb 1 - F 3 / 53. BD*( 1)Sb 1 - F 6 5.46 0.63 0.054 3. BD ( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 3. BD ( 1)Sb 1 - F 5 / 50. BD*( 1)Sb 1 - F 2 2.52 0.67 0.038 3. BD ( 1)Sb 1 - F 5 / 51. BD*( 1)Sb 1 - F 3 10.15 0.73 0.080 3. BD ( 1)Sb 1 - F 5 / 52. BD*( 1)Sb 1 - F 5 0.82 0.67 0.022 3. BD ( 1)Sb 1 - F 5 / 53. BD*( 1)Sb 1 - F 6 2.52 0.67 0.038 4. BD ( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 4. BD ( 1)Sb 1 - F 6 / 50. BD*( 1)Sb 1 - F 2 2.52 0.67 0.038 4. BD ( 1)Sb 1 - F 6 / 51. BD*( 1)Sb 1 - F 3 10.15 0.73 0.080 4. BD ( 1)Sb 1 - F 6 / 52. BD*( 1)Sb 1 - F 5 2.52 0.67 0.038 4. BD ( 1)Sb 1 - F 6 / 53. BD*( 1)Sb 1 - F 6 0.82 0.67 0.022 10. LP ( 1) F 2 / 27. RY*( 2)Sb 1 1.03 1.51 0.035 10. LP ( 1) F 2 / 51. BD*( 1)Sb 1 - F 3 0.85 1.22 0.030 11. LP ( 2) F 2 / 51. BD*( 1)Sb 1 - F 3 6.52 0.45 0.050 12. LP ( 3) F 2 / 52. BD*( 1)Sb 1 - F 5 5.85 0.38 0.044 12. LP ( 3) F 2 / 53. BD*( 1)Sb 1 - F 6 5.85 0.38 0.044 13. LP ( 1) F 3 / 28. RY*( 3)Sb 1 1.07 1.54 0.036 13. LP ( 1) F 3 / 51. BD*( 1)Sb 1 - F 3 0.88 1.20 0.030 14. LP ( 2) F 3 / 52. BD*( 1)Sb 1 - F 5 4.28 0.37 0.037 14. LP ( 2) F 3 / 53. BD*( 1)Sb 1 - F 6 4.28 0.37 0.037 15. LP ( 3) F 3 / 50. BD*( 1)Sb 1 - F 2 5.71 0.37 0.043 15. LP ( 3) F 3 / 52. BD*( 1)Sb 1 - F 5 1.43 0.37 0.021 15. LP ( 3) F 3 / 53. BD*( 1)Sb 1 - F 6 1.43 0.37 0.021 20. LP ( 1) F 5 / 26. RY*( 1)Sb 1 0.77 1.51 0.031 20. LP ( 1) F 5 / 51. BD*( 1)Sb 1 - F 3 0.85 1.22 0.030 21. LP ( 2) F 5 / 51. BD*( 1)Sb 1 - F 3 6.52 0.45 0.050 22. LP ( 3) F 5 / 50. BD*( 1)Sb 1 - F 2 5.85 0.38 0.044 22. LP ( 3) F 5 / 53. BD*( 1)Sb 1 - F 6 5.85 0.38 0.044 23. LP ( 1) F 6 / 26. RY*( 1)Sb 1 0.77 1.51 0.031 23. LP ( 1) F 6 / 51. BD*( 1)Sb 1 - F 3 0.85 1.22 0.030 24. LP ( 2) F 6 / 51. BD*( 1)Sb 1 - F 3 6.52 0.45 0.050 25. LP ( 3) F 6 / 50. BD*( 1)Sb 1 - F 2 5.85 0.38 0.044 25. LP ( 3) F 6 / 52. BD*( 1)Sb 1 - F 5 5.85 0.38 0.044 50. BD*( 1)Sb 1 - F 2 / 27. RY*( 2)Sb 1 3.20 0.37 0.091 50. BD*( 1)Sb 1 - F 2 / 29. RY*( 4)Sb 1 2.21 10.09 0.402 50. BD*( 1)Sb 1 - F 2 / 30. RY*( 1) F 2 1.39 1.55 0.124 50. BD*( 1)Sb 1 - F 2 / 32. RY*( 3) F 2 0.60 1.09 0.069 50. BD*( 1)Sb 1 - F 2 / 51. BD*( 1)Sb 1 - F 3 2.52 0.07 0.026 51. BD*( 1)Sb 1 - F 3 / 28. RY*( 3)Sb 1 3.53 0.34 0.102 51. BD*( 1)Sb 1 - F 3 / 29. RY*( 4)Sb 1 0.71 10.02 0.253 51. BD*( 1)Sb 1 - F 3 / 34. RY*( 1) F 3 1.10 1.58 0.124 52. BD*( 1)Sb 1 - F 5 / 26. RY*( 1)Sb 1 2.40 0.37 0.079 52. BD*( 1)Sb 1 - F 5 / 27. RY*( 2)Sb 1 0.80 0.37 0.045 52. BD*( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 2.21 10.09 0.402 52. BD*( 1)Sb 1 - F 5 / 42. RY*( 1) F 5 1.39 1.55 0.124 52. BD*( 1)Sb 1 - F 5 / 45. RY*( 4) F 5 0.50 1.05 0.062 52. BD*( 1)Sb 1 - F 5 / 51. BD*( 1)Sb 1 - F 3 2.52 0.07 0.026 53. BD*( 1)Sb 1 - F 6 / 26. RY*( 1)Sb 1 2.40 0.37 0.079 53. BD*( 1)Sb 1 - F 6 / 27. RY*( 2)Sb 1 0.80 0.37 0.045 53. BD*( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 2.21 10.09 0.402 53. BD*( 1)Sb 1 - F 6 / 46. RY*( 1) F 6 1.39 1.55 0.124 53. BD*( 1)Sb 1 - F 6 / 49. RY*( 4) F 6 0.50 1.05 0.062 53. BD*( 1)Sb 1 - F 6 / 51. BD*( 1)Sb 1 - F 3 2.52 0.07 0.026 from unit 1 to unit 2 1. BD ( 1)Sb 1 - F 2 / 38. RY*( 1) F 4 0.30 2.32 0.024 1. BD ( 1)Sb 1 - F 2 / 39. RY*( 2) F 4 0.10 1.57 0.011 2. BD ( 1)Sb 1 - F 3 / 38. RY*( 1) F 4 0.31 2.28 0.024 2. BD ( 1)Sb 1 - F 3 / 41. RY*( 4) F 4 0.10 1.70 0.012 3. BD ( 1)Sb 1 - F 5 / 38. RY*( 1) F 4 0.30 2.32 0.024 3. BD ( 1)Sb 1 - F 5 / 40. RY*( 3) F 4 0.07 1.57 0.010 4. BD ( 1)Sb 1 - F 6 / 38. RY*( 1) F 4 0.30 2.32 0.024 4. BD ( 1)Sb 1 - F 6 / 40. RY*( 3) F 4 0.07 1.57 0.010 11. LP ( 2) F 2 / 39. RY*( 2) F 4 0.07 1.29 0.009 21. LP ( 2) F 5 / 40. RY*( 3) F 4 0.05 1.29 0.008 24. LP ( 2) F 6 / 40. RY*( 3) F 4 0.05 1.29 0.008 50. BD*( 1)Sb 1 - F 2 / 38. RY*( 1) F 4 0.20 1.65 0.049 50. BD*( 1)Sb 1 - F 2 / 41. RY*( 4) F 4 0.16 1.07 0.035 51. BD*( 1)Sb 1 - F 3 / 38. RY*( 1) F 4 0.30 1.58 0.065 52. BD*( 1)Sb 1 - F 5 / 38. RY*( 1) F 4 0.20 1.65 0.049 52. BD*( 1)Sb 1 - F 5 / 41. RY*( 4) F 4 0.16 1.07 0.035 53. BD*( 1)Sb 1 - F 6 / 38. RY*( 1) F 4 0.20 1.65 0.049 53. BD*( 1)Sb 1 - F 6 / 41. RY*( 4) F 4 0.16 1.07 0.035 from unit 2 to unit 1 7. CR ( 1) F 4 / 28. RY*( 3)Sb 1 0.20 24.86 0.063 7. CR ( 1) F 4 / 50. BD*( 1)Sb 1 - F 2 0.91 24.45 0.141 7. CR ( 1) F 4 / 51. BD*( 1)Sb 1 - F 3 1.62 24.52 0.186 7. CR ( 1) F 4 / 52. BD*( 1)Sb 1 - F 5 0.91 24.45 0.141 7. CR ( 1) F 4 / 53. BD*( 1)Sb 1 - F 6 0.91 24.45 0.141 16. LP ( 1) F 4 / 28. RY*( 3)Sb 1 1.10 1.54 0.037 16. LP ( 1) F 4 / 50. BD*( 1)Sb 1 - F 2 4.70 1.13 0.069 16. LP ( 1) F 4 / 51. BD*( 1)Sb 1 - F 3 10.07 1.20 0.103 16. LP ( 1) F 4 / 52. BD*( 1)Sb 1 - F 5 4.70 1.13 0.069 16. LP ( 1) F 4 / 53. BD*( 1)Sb 1 - F 6 4.70 1.13 0.069 17. LP ( 2) F 4 / 43. RY*( 2) F 5 0.07 1.28 0.008 17. LP ( 2) F 4 / 47. RY*( 2) F 6 0.07 1.28 0.008 17. LP ( 2) F 4 / 52. BD*( 1)Sb 1 - F 5 4.28 0.37 0.037 17. LP ( 2) F 4 / 53. BD*( 1)Sb 1 - F 6 4.28 0.37 0.037 18. LP ( 3) F 4 / 31. RY*( 2) F 2 0.09 1.28 0.010 18. LP ( 3) F 4 / 50. BD*( 1)Sb 1 - F 2 5.71 0.37 0.043 18. LP ( 3) F 4 / 52. BD*( 1)Sb 1 - F 5 1.43 0.37 0.021 18. LP ( 3) F 4 / 53. BD*( 1)Sb 1 - F 6 1.43 0.37 0.021 19. LP ( 4) F 4 / 28. RY*( 3)Sb 1 0.65 0.93 0.024 19. LP ( 4) F 4 / 29. RY*( 4)Sb 1 4.89 10.61 0.222 19. LP ( 4) F 4 / 32. RY*( 3) F 2 0.11 1.61 0.013 19. LP ( 4) F 4 / 45. RY*( 4) F 5 0.09 1.57 0.011 19. LP ( 4) F 4 / 49. RY*( 4) F 6 0.09 1.57 0.011 19. LP ( 4) F 4 / 50. BD*( 1)Sb 1 - F 2 36.98 0.52 0.127 19. LP ( 4) F 4 / 51. BD*( 1)Sb 1 - F 3 29.61 0.59 0.122 19. LP ( 4) F 4 / 52. BD*( 1)Sb 1 - F 5 36.98 0.52 0.127 19. LP ( 4) F 4 / 53. BD*( 1)Sb 1 - F 6 36.98 0.52 0.127 within unit 2 19. LP ( 4) F 4 / 38. RY*( 1) F 4 0.67 2.17 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4Sb) 1. BD ( 1)Sb 1 - F 2 1.95901 -0.76334 51(g),52(g),53(g),50(g) 29(g),38(r),39(r) 2. BD ( 1)Sb 1 - F 3 1.92993 -0.72727 50(g),52(g),53(g),29(g) 28(g),51(g),38(r),41(r) 3. BD ( 1)Sb 1 - F 5 1.95901 -0.76334 51(g),50(g),53(g),52(g) 29(g),38(r),40(r) 4. BD ( 1)Sb 1 - F 6 1.95901 -0.76334 51(g),50(g),52(g),53(g) 29(g),38(r),40(r) 5. CR ( 1) F 2 2.00000 -24.56861 6. CR ( 1) F 3 2.00000 -24.55130 8. CR ( 1) F 5 2.00000 -24.56861 9. CR ( 1) F 6 2.00000 -24.56861 10. LP ( 1) F 2 1.99396 -1.24436 27(v),51(v) 11. LP ( 2) F 2 1.97658 -0.48017 51(v),39(r) 12. LP ( 3) F 2 1.95870 -0.48212 52(v),53(v) 13. LP ( 1) F 3 1.99195 -1.23157 28(v),51(g) 14. LP ( 2) F 3 1.96851 -0.46421 52(v),53(v) 15. LP ( 3) F 3 1.96851 -0.46421 50(v),52(v),53(v) 20. LP ( 1) F 5 1.99396 -1.24436 51(v),26(v) 21. LP ( 2) F 5 1.97658 -0.48017 51(v),40(r) 22. LP ( 3) F 5 1.95870 -0.48212 50(v),53(v) 23. LP ( 1) F 6 1.99396 -1.24436 51(v),26(v) 24. LP ( 2) F 6 1.97658 -0.48017 51(v),40(r) 25. LP ( 3) F 6 1.95870 -0.48212 50(v),52(v) 26. RY*( 1)Sb 1 0.00645 0.26803 27. RY*( 2)Sb 1 0.00645 0.26803 28. RY*( 3)Sb 1 0.00565 0.31232 29. RY*( 4)Sb 1 0.00003 9.99475 30. RY*( 1) F 2 0.00119 1.45383 31. RY*( 2) F 2 0.00048 0.81799 32. RY*( 3) F 2 0.00007 0.99195 33. RY*( 4) F 2 0.00006 0.80543 34. RY*( 1) F 3 0.00093 1.55246 35. RY*( 2) F 3 0.00035 0.80663 36. RY*( 3) F 3 0.00035 0.80663 37. RY*( 4) F 3 0.00003 0.96921 42. RY*( 1) F 5 0.00119 1.45383 43. RY*( 2) F 5 0.00048 0.81799 44. RY*( 3) F 5 0.00006 0.84134 45. RY*( 4) F 5 0.00007 0.95604 46. RY*( 1) F 6 0.00119 1.45383 47. RY*( 2) F 6 0.00048 0.81799 48. RY*( 3) F 6 0.00006 0.84134 49. RY*( 4) F 6 0.00007 0.95604 50. BD*( 1)Sb 1 - F 2 0.22021 -0.09766 52(g),53(g),27(g),29(g) 51(g),30(g),32(g),38(r) 41(r) 51. BD*( 1)Sb 1 - F 3 0.17836 -0.02922 28(g),50(g),52(g),53(g) 34(g),29(g),38(r) 52. BD*( 1)Sb 1 - F 5 0.22021 -0.09766 50(g),53(g),26(g),29(g) 51(g),42(g),27(g),45(g) 38(r),41(r) 53. BD*( 1)Sb 1 - F 6 0.22021 -0.09766 50(g),52(g),26(g),29(g) 51(g),46(g),27(g),49(g) 38(r),41(r) ------------------------------- Total Lewis 85.52363 ( 98.9991%) Valence non-Lewis 0.83898 ( 0.9712%) Rydberg non-Lewis 0.02565 ( 0.0297%) ------------------------------- Total unit 1 86.38827 (100.0000%) Charge unit 1 0.61173 Molecular unit 2 (F) 7. CR ( 1) F 4 2.00000 -24.55130 51(r),50(r),52(r),53(r) 28(r) 16. LP ( 1) F 4 1.99195 -1.23160 51(r),50(r),52(r),53(r) 28(r) 17. LP ( 2) F 4 1.96851 -0.46421 52(r),53(r),43(r),47(r) 18. LP ( 3) F 4 1.96851 -0.46421 50(r),52(r),53(r),31(r) 19. LP ( 4) F 4 1.68114 -0.61471 50(r),52(r),53(r),51(r) 29(r),38(g),28(r),32(r) 45(r),49(r) 38. RY*( 1) F 4 0.00090 1.55195 39. RY*( 2) F 4 0.00035 0.80663 40. RY*( 3) F 4 0.00035 0.80663 41. RY*( 4) F 4 0.00003 0.97011 ------------------------------- Total Lewis 9.61011 ( 99.9831%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00163 ( 0.0169%) ------------------------------- Total unit 2 9.61173 (100.0000%) Charge unit 2 -0.61173 Sorting of NBOs: 5 9 8 7 6 20 23 10 16 13 Sorting of NBOs: 3 4 1 2 19 12 25 22 11 24 Sorting of NBOs: 21 18 15 17 14 52 50 53 51 26 Sorting of NBOs: 27 28 33 40 35 39 36 31 47 43 Sorting of NBOs: 44 48 45 49 37 41 32 30 46 42 Sorting of NBOs: 38 34 29 Reordering of NBOs for storage: 5 9 8 7 6 20 23 10 16 13 Reordering of NBOs for storage: 3 4 1 2 19 12 25 22 11 24 Reordering of NBOs for storage: 21 18 15 17 14 52 50 53 51 26 Reordering of NBOs for storage: 27 28 33 40 35 39 36 31 47 43 Reordering of NBOs for storage: 44 48 45 49 37 41 32 30 46 42 Reordering of NBOs for storage: 38 34 29 Labels of output orbitals: CR CR CR CR CR LP LP LP LP LP BD BD BD BD LP LP LP LP LP LP Labels of output orbitals: LP LP LP LP LP BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 1|1| IMPERIAL COLLEGE-SKCH-135-006|FOpt|RB3LYP|LANL2DZ|F5Sb1|DPC18|22- Feb-2019|0||# opt freq b3lyp/lanl2dz pop=(nbo,savenbo,full) geom=conne ctivity integral=grid=ultrafine||SbF5 Optimisation||0,1|Sb,-0.54325954 ,0.1207243409,0.|F,1.3529843788,0.1207243396,0.|F,-0.54325954,0.120724 3409,-1.9091118204|F,-0.54325954,0.1207243409,1.9091118204|F,-1.491381 4983,1.7629197471,0.|F,-1.4913815005,-1.5214710639,0.||Version=EM64W-G 09RevD.01|State=1-A1'|HF=-504.7207289|RMSD=8.539e-009|RMSF=8.998e-005| Dipole=0.,0.,0.|Quadrupole=1.1829929,1.1829929,-2.3659858,0.,0.,0.|PG= D03H [O(Sb1),C3(F1.F1),3C2(F1)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 10:55:19 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=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=1,73=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: "H:\Year 1\Comp Labs\3) IMM2\1styearlabs\DCoogan_SbF5_optf_pop_3.chk" ----------------- SbF5 Optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Sb,0,-0.54325954,0.1207243409,0. F,0,1.3529843788,0.1207243396,0. F,0,-0.54325954,0.1207243409,-1.9091118204 F,0,-0.54325954,0.1207243409,1.9091118204 F,0,-1.4913814983,1.7629197471,0. F,0,-1.4913815005,-1.5214710639,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8962 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.9091 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.9091 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8962 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.8962 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 120.0 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 90.0 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 51 0 -0.543260 0.120724 0.000000 2 9 0 1.352984 0.120724 0.000000 3 9 0 -0.543260 0.120724 -1.909112 4 9 0 -0.543260 0.120724 1.909112 5 9 0 -1.491381 1.762920 0.000000 6 9 0 -1.491382 -1.521471 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.896244 0.000000 3 F 1.909112 2.690808 0.000000 4 F 1.909112 2.690808 3.818224 0.000000 5 F 1.896244 3.284391 2.690808 2.690808 0.000000 6 F 1.896244 3.284391 2.690808 2.690808 3.284391 6 6 F 0.000000 Stoichiometry F5Sb Framework group D3H[O(Sb),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 51 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.896244 0.000000 3 9 0 0.000000 0.000000 1.909112 4 9 0 0.000000 0.000000 -1.909112 5 9 0 1.642195 -0.948122 0.000000 6 9 0 -1.642195 -0.948122 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4659850 2.0973802 2.0973802 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 137 primitive gaussians, 53 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.5757088828 Hartrees. Warning! Sb atom 1 may be hypervalent but has no d functions. NAtoms= 6 NActive= 6 NUniq= 3 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 8.48D-02 NBF= 23 4 13 13 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 13 13 Defaulting to unpruned grid for atomic number 51. Initial guess from the checkpoint file: "H:\Year 1\Comp Labs\3) IMM2\1styearlabs\DCoogan_SbF5_optf_pop_3.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 (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?D) (?D) (?D) (?E) (?E) (?E) (?F) (?F) (?F) (?F) Virtual (?C) (?C) (?C) (?C) (E') (E') (?C) (?G) (?F) (?F) (?F) (?F) (?E) (?E) (?E) (?G) (?G) (?G) (?G) (?B) (?B) (?G) (?A) (?A) (?A) (?B) (?B) (?C) Keep R1 ints in memory in symmetry-blocked form, NReq=1932774. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. DSYEVD-2 returned Info= 80 IAlg= 4 N= 53 NDim= 53 NE2= 15188738 trying DSYEV. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RB3LYP) = -504.720728918 A.U. after 12 cycles NFock= 12 Conv=0.58D-09 -V/T= 2.0122 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 53 NOA= 25 NOB= 25 NVA= 28 NVB= 28 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 51. Keep R1 ints in memory in canonical form, NReq=1899913. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.83D-15 8.33D-09 XBig12= 3.06D+01 3.46D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.83D-15 8.33D-09 XBig12= 6.03D+00 8.61D-01. 12 vectors produced by pass 2 Test12= 5.83D-15 8.33D-09 XBig12= 6.48D-02 9.85D-02. 12 vectors produced by pass 3 Test12= 5.83D-15 8.33D-09 XBig12= 1.20D-04 4.23D-03. 12 vectors produced by pass 4 Test12= 5.83D-15 8.33D-09 XBig12= 2.28D-07 1.67D-04. 12 vectors produced by pass 5 Test12= 5.83D-15 8.33D-09 XBig12= 7.35D-10 1.19D-05. 5 vectors produced by pass 6 Test12= 5.83D-15 8.33D-09 XBig12= 1.38D-12 3.74D-07. 2 vectors produced by pass 7 Test12= 5.83D-15 8.33D-09 XBig12= 1.59D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.15D-16 Solved reduced A of dimension 79 with 12 vectors. Isotropic polarizability for W= 0.000000 28.43 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 (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.77134 -24.77134 -24.77134 -24.75239 -24.75239 Alpha occ. eigenvalues -- -1.27229 -1.24438 -1.24438 -1.23147 -1.21295 Alpha occ. eigenvalues -- -0.68442 -0.56405 -0.56405 -0.56232 -0.49679 Alpha occ. eigenvalues -- -0.49679 -0.48984 -0.48984 -0.48228 -0.47720 Alpha occ. eigenvalues -- -0.47418 -0.46449 -0.46449 -0.45334 -0.45334 Alpha virt. eigenvalues -- -0.21072 -0.05484 -0.05484 0.01023 0.25806 Alpha virt. eigenvalues -- 0.25806 0.28056 0.59177 0.59177 0.73408 Alpha virt. eigenvalues -- 0.73408 0.75563 0.77791 0.82690 0.83605 Alpha virt. eigenvalues -- 0.83605 0.87959 0.92558 0.92558 0.95890 Alpha virt. eigenvalues -- 0.95890 1.08806 1.31649 1.60574 1.60574 Alpha virt. eigenvalues -- 1.73826 1.83389 10.25255 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -24.77134 -24.77134 -24.77134 -24.75239 -24.75239 1 1 Sb 1S 0.00016 0.00000 0.00000 0.00000 0.00011 2 2S 0.00105 0.00000 0.00000 0.00000 0.00074 3 3PX 0.00000 0.00000 0.00038 0.00000 0.00000 4 3PY 0.00000 0.00038 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.00063 0.00000 6 4PX 0.00000 0.00000 0.00050 0.00000 0.00000 7 4PY 0.00000 0.00050 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 -0.00070 0.00000 9 2 F 1S 0.57683 0.81573 -0.00243 0.00000 0.00004 10 2S 0.00263 0.00367 -0.00001 0.00000 0.00009 11 3S -0.00122 -0.00166 0.00000 0.00000 -0.00023 12 4PX 0.00000 0.00000 0.00006 0.00000 0.00000 13 4PY -0.00060 -0.00079 0.00000 0.00000 -0.00001 14 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 15 5PX 0.00000 0.00000 -0.00021 0.00000 0.00000 16 5PY 0.00053 0.00057 0.00000 0.00000 0.00012 17 5PZ 0.00000 0.00000 0.00000 0.00014 0.00000 18 3 F 1S -0.00005 0.00000 0.00000 -0.70642 0.70648 19 2S 0.00012 0.00000 0.00000 -0.00332 0.00310 20 3S -0.00031 0.00000 0.00000 0.00176 -0.00125 21 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 22 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.00068 -0.00068 24 5PX 0.00000 0.00000 -0.00009 0.00000 0.00000 25 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 26 5PZ 0.00014 0.00000 0.00000 -0.00064 0.00047 27 4 F 1S -0.00005 0.00000 0.00000 0.70648 0.70642 28 2S 0.00012 0.00000 0.00000 0.00332 0.00310 29 3S -0.00031 0.00000 0.00000 -0.00176 -0.00125 30 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 31 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00068 0.00068 33 5PX 0.00000 0.00000 -0.00009 0.00000 0.00000 34 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 35 5PZ -0.00014 0.00000 0.00000 -0.00064 -0.00047 36 5 F 1S 0.57681 -0.40578 0.70766 0.00000 0.00004 37 2S 0.00263 -0.00182 0.00318 0.00000 0.00009 38 3S -0.00122 0.00083 -0.00144 0.00000 -0.00023 39 4PX -0.00052 0.00036 -0.00058 0.00000 -0.00001 40 4PY 0.00030 -0.00015 0.00037 0.00000 0.00000 41 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 42 5PX 0.00046 -0.00034 0.00037 0.00000 0.00010 43 5PY -0.00026 -0.00002 -0.00034 0.00000 -0.00006 44 5PZ 0.00000 0.00000 0.00000 0.00014 0.00000 45 6 F 1S 0.57681 -0.40998 -0.70524 0.00000 0.00004 46 2S 0.00263 -0.00184 -0.00317 0.00000 0.00009 47 3S -0.00122 0.00084 0.00144 0.00000 -0.00023 48 4PX 0.00052 -0.00037 -0.00058 0.00000 0.00001 49 4PY 0.00030 -0.00015 -0.00037 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 51 5PX -0.00046 0.00034 0.00037 0.00000 -0.00010 52 5PY -0.00026 -0.00001 0.00034 0.00000 -0.00006 53 5PZ 0.00000 0.00000 0.00000 0.00014 0.00000 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -1.27229 -1.24438 -1.24438 -1.23147 -1.21295 1 1 Sb 1S 0.07550 0.00000 0.00000 0.00000 0.01150 2 2S 0.12338 0.00000 0.00000 0.00000 0.02100 3 3PX 0.00000 0.00000 -0.07851 0.00000 0.00000 4 3PY 0.00000 0.07851 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.09571 0.00000 6 4PX 0.00000 0.00000 -0.00162 0.00000 0.00000 7 4PY 0.00000 0.00162 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00405 0.00000 9 2 F 1S -0.11737 -0.20242 0.00000 0.00000 0.07632 10 2S 0.25504 0.43705 0.00000 0.00000 -0.16333 11 3S 0.23035 0.41642 0.00000 0.00000 -0.16643 12 4PX 0.00000 0.00000 -0.00321 0.00000 0.00000 13 4PY -0.05993 -0.08864 0.00000 0.00000 0.02695 14 4PZ 0.00000 0.00000 0.00000 0.00540 0.00000 15 5PX 0.00000 0.00000 0.00374 0.00000 0.00000 16 5PY -0.02470 -0.03752 0.00000 0.00000 0.01774 17 5PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 18 3 F 1S -0.08267 0.00000 0.00000 -0.17405 -0.15310 19 2S 0.18051 0.00000 0.00000 0.37713 0.32879 20 3S 0.15661 0.00000 0.00000 0.35184 0.32414 21 4PX 0.00000 0.00000 -0.00430 0.00000 0.00000 22 4PY 0.00000 0.00430 0.00000 0.00000 0.00000 23 4PZ -0.04499 0.00000 0.00000 -0.07780 -0.05977 24 5PX 0.00000 0.00000 0.00108 0.00000 0.00000 25 5PY 0.00000 -0.00108 0.00000 0.00000 0.00000 26 5PZ -0.01594 0.00000 0.00000 -0.02754 -0.03354 27 4 F 1S -0.08267 0.00000 0.00000 0.17405 -0.15310 28 2S 0.18051 0.00000 0.00000 -0.37713 0.32879 29 3S 0.15661 0.00000 0.00000 -0.35184 0.32414 30 4PX 0.00000 0.00000 -0.00430 0.00000 0.00000 31 4PY 0.00000 0.00430 0.00000 0.00000 0.00000 32 4PZ 0.04499 0.00000 0.00000 -0.07780 0.05977 33 5PX 0.00000 0.00000 0.00108 0.00000 0.00000 34 5PY 0.00000 -0.00108 0.00000 0.00000 0.00000 35 5PZ 0.01594 0.00000 0.00000 -0.02754 0.03354 36 5 F 1S -0.11737 0.10121 0.17530 0.00000 0.07632 37 2S 0.25504 -0.21853 -0.37850 0.00000 -0.16333 38 3S 0.23035 -0.20821 -0.36063 0.00000 -0.16643 39 4PX -0.05190 0.03977 0.06568 0.00000 0.02334 40 4PY 0.02997 -0.01975 -0.03977 0.00000 -0.01348 41 4PZ 0.00000 0.00000 0.00000 0.00540 0.00000 42 5PX -0.02139 0.01463 0.02907 0.00000 0.01536 43 5PY 0.01235 -0.01218 -0.01463 0.00000 -0.00887 44 5PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 45 6 F 1S -0.11737 0.10121 -0.17530 0.00000 0.07632 46 2S 0.25504 -0.21852 0.37850 0.00000 -0.16333 47 3S 0.23035 -0.20821 0.36063 0.00000 -0.16643 48 4PX 0.05190 -0.03977 0.06568 0.00000 -0.02334 49 4PY 0.02997 -0.01975 0.03977 0.00000 -0.01348 50 4PZ 0.00000 0.00000 0.00000 0.00540 0.00000 51 5PX 0.02139 -0.01463 0.02907 0.00000 -0.01536 52 5PY 0.01235 -0.01218 0.01463 0.00000 -0.00887 53 5PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 11 12 13 14 15 (A1')--O (E')--O (E')--O (A2")--O (E")--O Eigenvalues -- -0.68442 -0.56405 -0.56405 -0.56232 -0.49679 1 1 Sb 1S 0.23274 0.00000 0.00000 0.00000 0.00000 2 2S 0.47837 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.34659 0.00000 0.00000 4 3PY 0.00000 -0.34659 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.35844 0.00000 6 4PX 0.00000 0.00000 0.00819 0.00000 0.00000 7 4PY 0.00000 -0.00819 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.01121 0.00000 9 2 F 1S 0.04938 -0.04797 0.00000 0.00000 0.00000 10 2S -0.10859 0.11284 0.00000 0.00000 0.00000 11 3S -0.15985 0.14076 0.00000 0.00000 0.00000 12 4PX 0.00000 0.00000 0.17847 0.00000 0.00000 13 4PY -0.20286 0.45645 0.00000 0.00000 0.00000 14 4PZ 0.00000 0.00000 0.00000 -0.18091 0.49383 15 5PX 0.00000 0.00000 0.08539 0.00000 0.00000 16 5PY -0.08252 0.18532 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 -0.08218 0.26286 18 3 F 1S 0.04811 0.00000 0.00000 -0.04559 0.00000 19 2S -0.10310 0.00000 0.00000 0.10764 0.00000 20 3S -0.16019 0.00000 0.00000 0.13112 0.00000 21 4PX 0.00000 0.00000 0.14847 0.00000 0.00002 22 4PY 0.00000 -0.14847 0.00000 0.00000 0.28372 23 4PZ -0.18028 0.00000 0.00000 0.38685 0.00000 24 5PX 0.00000 0.00000 0.06615 0.00000 0.00001 25 5PY 0.00000 -0.06615 0.00000 0.00000 0.16093 26 5PZ -0.06845 0.00000 0.00000 0.15157 0.00000 27 4 F 1S 0.04811 0.00000 0.00000 0.04559 0.00000 28 2S -0.10310 0.00000 0.00000 -0.10764 0.00000 29 3S -0.16019 0.00000 0.00000 -0.13112 0.00000 30 4PX 0.00000 0.00000 0.14847 0.00000 -0.00002 31 4PY 0.00000 -0.14847 0.00000 0.00000 -0.28372 32 4PZ 0.18028 0.00000 0.00000 0.38685 0.00000 33 5PX 0.00000 0.00000 0.06615 0.00000 -0.00001 34 5PY 0.00000 -0.06615 0.00000 0.00000 -0.16093 35 5PZ 0.06845 0.00000 0.00000 0.15157 0.00000 36 5 F 1S 0.04938 0.02399 0.04155 0.00000 0.00000 37 2S -0.10859 -0.05642 -0.09772 0.00000 0.00000 38 3S -0.15985 -0.07038 -0.12190 0.00000 0.00000 39 4PX -0.17568 -0.27493 -0.29772 0.00000 0.00000 40 4PY 0.10143 -0.01974 0.27493 0.00000 0.00000 41 4PZ 0.00000 0.00000 0.00000 -0.18091 -0.24688 42 5PX -0.07146 -0.11722 -0.11764 0.00000 0.00000 43 5PY 0.04126 -0.01771 0.11722 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 -0.08218 -0.13141 45 6 F 1S 0.04938 0.02399 -0.04155 0.00000 0.00000 46 2S -0.10859 -0.05642 0.09772 0.00000 0.00000 47 3S -0.15985 -0.07038 0.12190 0.00000 0.00000 48 4PX 0.17568 0.27493 -0.29772 0.00000 0.00000 49 4PY 0.10143 -0.01974 -0.27493 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.18091 -0.24695 51 5PX 0.07146 0.11722 -0.11764 0.00000 0.00000 52 5PY 0.04126 -0.01771 -0.11722 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 -0.08218 -0.13145 16 17 18 19 20 (E")--O (E')--O (E')--O (A2')--O (A1')--O Eigenvalues -- -0.49679 -0.48984 -0.48984 -0.48228 -0.47720 1 1 Sb 1S 0.00000 0.00000 0.00000 0.00000 -0.01136 2 2S 0.00000 0.00000 0.00000 0.00000 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0.00000 51 5PX 0.00000 -0.00157 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00007 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 46 47 48 49 50 46 2S 0.61954 47 3S 0.47227 0.60281 48 4PX 0.00000 0.00000 0.92538 49 4PY 0.00000 0.00000 0.00000 1.03623 50 4PZ 0.00000 0.00000 0.00000 0.00000 1.12198 51 5PX 0.00000 0.00000 0.21576 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.25148 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.27226 51 52 53 51 5PX 0.20909 52 5PY 0.00000 0.25105 53 5PZ 0.00000 0.00000 0.27176 Gross orbital populations: 1 1 1 Sb 1S 0.36223 2 2S 0.71226 3 3PX 0.45610 4 3PY 0.45610 5 3PZ 0.49515 6 4PX 0.07165 7 4PY 0.07165 8 4PZ 0.04690 9 2 F 1S 1.99942 10 2S 1.00932 11 3S 0.96865 12 4PX 1.37149 13 4PY 1.13335 14 4PZ 1.40170 15 5PX 0.56383 16 5PY 0.45596 17 5PZ 0.55867 18 3 F 1S 1.99942 19 2S 1.00779 20 3S 0.96715 21 4PX 1.38686 22 4PY 1.38686 23 4PZ 1.13624 24 5PX 0.56557 25 5PY 0.56557 26 5PZ 0.45494 27 4 F 1S 1.99942 28 2S 1.00779 29 3S 0.96715 30 4PX 1.38686 31 4PY 1.38686 32 4PZ 1.13624 33 5PX 0.56557 34 5PY 0.56557 35 5PZ 0.45494 36 5 F 1S 1.99942 37 2S 1.00932 38 3S 0.96865 39 4PX 1.19288 40 4PY 1.31196 41 4PZ 1.40170 42 5PX 0.48293 43 5PY 0.53686 44 5PZ 0.55867 45 6 F 1S 1.99942 46 2S 1.00932 47 3S 0.96865 48 4PX 1.19288 49 4PY 1.31196 50 4PZ 1.40170 51 5PX 0.48293 52 5PY 0.53686 53 5PZ 0.55867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 1.827401 0.167582 0.170941 0.170941 0.167582 0.167582 2 F 0.167582 9.332015 -0.016358 -0.016358 -0.002246 -0.002246 3 F 0.170941 -0.016358 9.348259 0.000279 -0.016358 -0.016358 4 F 0.170941 -0.016358 0.000279 9.348259 -0.016358 -0.016358 5 F 0.167582 -0.002246 -0.016358 -0.016358 9.332015 -0.002246 6 F 0.167582 -0.002246 -0.016358 -0.016358 -0.002246 9.332015 Mulliken charges: 1 1 Sb 2.327971 2 F -0.462388 3 F -0.470404 4 F -0.470404 5 F -0.462388 6 F -0.462388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 2.327971 2 F -0.462388 3 F -0.470404 4 F -0.470404 5 F -0.462388 6 F -0.462388 APT charges: 1 1 Sb 2.646289 2 F -0.534825 3 F -0.520904 4 F -0.520904 5 F -0.534827 6 F -0.534827 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Sb 2.646289 2 F -0.534825 3 F -0.520904 4 F -0.520904 5 F -0.534827 6 F -0.534827 Electronic spatial extent (au): = 686.7878 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= -45.8492 YY= -45.8492 ZZ= -50.6227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5912 YY= 1.5912 ZZ= -3.1823 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -10.2973 ZZZ= 0.0000 XYY= 0.0000 XXY= 10.2973 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.4911 YYYY= -224.4911 ZZZZ= -308.6419 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.8304 XXZZ= -76.6031 YYZZ= -76.6031 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.085757088828D+02 E-N=-1.618758996101D+03 KE= 4.986188457434D+02 Symmetry A1 KE= 2.738173674154D+02 Symmetry A2 KE= 1.258619954365D+01 Symmetry B1 KE= 1.060822170184D+02 Symmetry B2 KE= 1.061330617660D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -24.771342 37.175866 2 (E')--O -24.771342 37.176227 3 (E')--O -24.771342 37.176227 4 (A2")--O -24.752392 37.175348 5 (A1')--O -24.752387 37.176621 6 (A1')--O -1.272290 3.414636 7 (E')--O -1.244379 3.819737 8 (E')--O -1.244379 3.819737 9 (A2")--O -1.231469 3.768343 10 (A1')--O -1.212945 3.992211 11 (A1')--O -0.684419 2.015450 12 (E')--O -0.564053 2.580424 13 (E')--O -0.564053 2.580424 14 (A2")--O -0.562323 2.593214 15 (E")--O -0.496794 2.950801 16 (E")--O -0.496794 2.950801 17 (E')--O -0.489840 3.086255 18 (E')--O -0.489840 3.086255 19 (A2')--O -0.482279 3.177719 20 (A1')--O -0.477197 3.270510 21 (A2")--O -0.474182 3.236526 22 (E')--O -0.464486 3.200747 23 (E')--O -0.464486 3.200747 24 (E")--O -0.453336 3.342299 25 (E")--O -0.453336 3.342299 26 (A1')--V -0.210719 2.888994 27 (E')--V -0.054840 1.891468 28 (E')--V -0.054840 1.891468 29 (A2")--V 0.010225 2.044428 30 (E')--V 0.258058 1.191864 31 (E')--V 0.258058 1.191864 32 (A2")--V 0.280557 1.459903 33 (E")--V 0.591771 3.434062 34 (E")--V 0.591771 3.434062 35 (E')--V 0.734084 3.481042 36 (E')--V 0.734084 3.481042 37 (A2')--V 0.755634 3.493994 38 (A1')--V 0.777909 3.369869 39 (A2")--V 0.826899 3.199008 40 (E')--V 0.836046 3.359823 41 (E')--V 0.836046 3.359823 42 (A1')--V 0.879591 3.682638 43 (E")--V 0.925582 3.585188 44 (E")--V 0.925582 3.585188 45 (E')--V 0.958903 3.525873 46 (E')--V 0.958903 3.525873 47 (A2")--V 1.088058 3.527871 48 (A1')--V 1.316486 5.107855 49 (E')--V 1.605738 5.039658 50 (E')--V 1.605738 5.039658 51 (A1')--V 1.738257 5.262103 52 (A2")--V 1.833893 5.266385 53 (A1')--V 10.252549 2.345442 Total kinetic energy from orbitals= 4.986188457434D+02 Exact polarizability: 27.186 0.000 27.186 0.000 0.000 30.925 Approx polarizability: 39.292 0.000 39.292 0.000 0.000 45.595 ******************************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: SbF5 Optimisation Storage needed: 8693 in NPA, 11440 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sb 1 S Val( 5S) 0.88729 -0.45650 2 Sb 1 S Ryd( 6S) 0.00002 10.00065 3 Sb 1 px Val( 5p) 0.35548 -0.14797 4 Sb 1 px Ryd( 6p) 0.00480 0.27989 5 Sb 1 py Val( 5p) 0.35548 -0.14797 6 Sb 1 py Ryd( 6p) 0.00480 0.27989 7 Sb 1 pz Val( 5p) 0.34685 -0.09817 8 Sb 1 pz Ryd( 6p) 0.00491 0.32292 9 F 2 S Cor( 1S) 2.00000 -24.56858 10 F 2 S Val( 2S) 1.95975 -1.38293 11 F 2 S Ryd( 3S) 0.00085 1.53604 12 F 2 px Val( 2p) 1.95870 -0.48212 13 F 2 px Ryd( 3p) 0.00006 0.80544 14 F 2 py Val( 2p) 1.70882 -0.50003 15 F 2 py Ryd( 3p) 0.00040 0.91007 16 F 2 pz Val( 2p) 1.97657 -0.48014 17 F 2 pz Ryd( 3p) 0.00049 0.81796 18 F 3 S Cor( 1S) 2.00000 -24.55129 19 F 3 S Val( 2S) 1.96006 -1.36373 20 F 3 S Ryd( 3S) 0.00071 1.59096 21 F 3 px Val( 2p) 1.96851 -0.46421 22 F 3 px Ryd( 3p) 0.00035 0.80662 23 F 3 py Val( 2p) 1.96851 -0.46421 24 F 3 py Ryd( 3p) 0.00035 0.80662 25 F 3 pz Val( 2p) 1.71302 -0.48249 26 F 3 pz Ryd( 3p) 0.00023 0.93098 27 F 4 S Cor( 1S) 2.00000 -24.55129 28 F 4 S Val( 2S) 1.96006 -1.36373 29 F 4 S Ryd( 3S) 0.00071 1.59096 30 F 4 px Val( 2p) 1.96851 -0.46421 31 F 4 px Ryd( 3p) 0.00035 0.80662 32 F 4 py Val( 2p) 1.96851 -0.46421 33 F 4 py Ryd( 3p) 0.00035 0.80662 34 F 4 pz Val( 2p) 1.71302 -0.48249 35 F 4 pz Ryd( 3p) 0.00023 0.93098 36 F 5 S Cor( 1S) 2.00000 -24.56858 37 F 5 S Val( 2S) 1.95975 -1.38293 38 F 5 S Ryd( 3S) 0.00085 1.53604 39 F 5 px Val( 2p) 1.77129 -0.49556 40 F 5 px Ryd( 3p) 0.00031 0.88391 41 F 5 py Val( 2p) 1.89623 -0.48660 42 F 5 py Ryd( 3p) 0.00015 0.83160 43 F 5 pz Val( 2p) 1.97657 -0.48014 44 F 5 pz Ryd( 3p) 0.00049 0.81796 45 F 6 S Cor( 1S) 2.00000 -24.56858 46 F 6 S Val( 2S) 1.95975 -1.38293 47 F 6 S Ryd( 3S) 0.00085 1.53604 48 F 6 px Val( 2p) 1.77129 -0.49556 49 F 6 px Ryd( 3p) 0.00031 0.88391 50 F 6 py Val( 2p) 1.89623 -0.48660 51 F 6 py Ryd( 3p) 0.00015 0.83160 52 F 6 pz Val( 2p) 1.97657 -0.48014 53 F 6 pz Ryd( 3p) 0.00049 0.81796 [ 46 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sb 1 3.04038 46.00000 1.94510 0.01453 47.95962 F 2 -0.60564 2.00000 7.60384 0.00180 9.60564 F 3 -0.61173 2.00000 7.61009 0.00164 9.61173 F 4 -0.61173 2.00000 7.61009 0.00164 9.61173 F 5 -0.60564 2.00000 7.60384 0.00180 9.60564 F 6 -0.60564 2.00000 7.60384 0.00180 9.60564 ======================================================================= * Total * 0.00000 55.99999 39.97680 0.02321 96.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 9.99999 ( 99.9999% of 10) Valence 39.97680 ( 99.9420% of 40) Natural Minimal Basis 95.97679 ( 99.9758% of 96) Natural Rydberg Basis 0.02321 ( 0.0242% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sb 1 [core]5S( 0.89)5p( 1.06)6p( 0.01) F 2 [core]2S( 1.96)2p( 5.64) F 3 [core]2S( 1.96)2p( 5.65) F 4 [core]2S( 1.96)2p( 5.65) F 5 [core]2S( 1.96)2p( 5.64) F 6 [core]2S( 1.96)2p( 5.64) NATURAL BOND ORBITAL ANALYSIS: The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000014) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 94.86566 1.13434 5 3 0 17 2 4 0.56 2(2) 1.90 94.94260 1.05740 5 3 0 17 2 4 0.54 3(3) 1.90 95.06863 0.93137 5 4 0 16 1 4 0.56 4(4) 1.90 95.13374 0.86626 5 4 0 16 1 4 0.54 5(5) 1.90 94.86566 1.13434 5 3 0 17 2 4 0.56 6(6) 1.90 95.13374 0.86626 5 4 0 16 1 4 0.54 7(1) 1.80 95.13374 0.86626 5 4 0 16 1 4 0.54 8(2) 1.80 94.86566 1.13434 5 3 0 17 2 4 0.56 9(3) 1.80 95.13374 0.86626 5 4 0 16 1 4 0.54 10(1) 1.70 95.13374 0.86626 5 4 0 16 1 4 0.54 11(2) 1.70 94.86566 1.13434 5 3 0 17 2 4 0.56 12(3) 1.70 95.13374 0.86626 5 4 0 16 1 4 0.54 13(1) 1.60 94.03180 1.96820 5 0 0 20 0 4 0.56 14(2) 1.60 94.03180 1.96820 5 0 0 20 0 4 0.56 15(1) 1.50 94.03180 1.96820 5 0 0 20 0 4 0.56 16(2) 1.50 94.03180 1.96820 5 0 0 20 0 4 0.56 17(1) 1.90 95.13374 0.86626 5 4 0 16 1 4 0.54 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 46.00000 Core 9.99999 (100.000% of 10) Valence Lewis 39.13375 ( 97.834% of 40) ================== ============================ Total Lewis 95.13374 ( 99.098% of 96) ----------------------------------------------------- Valence non-Lewis 0.83898 ( 0.874% of 96) Rydberg non-Lewis 0.02728 ( 0.028% of 96) ================== ============================ Total non-Lewis 0.86626 ( 0.902% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95901) BD ( 1)Sb 1 - F 2 ( 16.36%) 0.4044*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 0.0000 0.0000 -0.8150 0.0496 -0.2230 0.0149 ( 83.64%) 0.9146* F 2 s( 10.72%)p 8.33( 89.28%) 0.0000 -0.3273 -0.0031 0.0000 0.0000 0.9449 0.0007 0.0000 0.0000 2. (1.92993) BD ( 1)Sb 1 - F 4 ( 14.21%) 0.3769*Sb 1 s( 14.98%)p 5.67( 85.02%) 0.3871 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.9200 0.0614 ( 85.79%) 0.9263* F 4 s( 10.27%)p 8.74( 89.73%) 0.0000 0.3204 0.0027 0.0000 0.0000 0.0000 0.0000 0.9473 0.0007 3. (1.95901) BD ( 1)Sb 1 - F 5 ( 16.36%) 0.4044*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 -0.7058 0.0430 0.4075 -0.0248 -0.2230 0.0149 ( 83.64%) 0.9146* F 5 s( 10.72%)p 8.33( 89.28%) 0.0000 -0.3273 -0.0031 0.8183 0.0006 -0.4725 -0.0004 0.0000 0.0000 4. (1.95901) BD ( 1)Sb 1 - F 6 ( 16.36%) 0.4044*Sb 1 s( 28.34%)p 2.53( 71.66%) 0.5323 0.0024 -0.7058 0.0430 -0.4075 0.0248 0.2230 -0.0149 ( 83.64%) 0.9146* F 6 s( 10.72%)p 8.33( 89.28%) 0.0000 0.3273 0.0031 0.8183 0.0006 0.4725 0.0004 0.0000 0.0000 5. (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 6. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99396) LP ( 1) F 2 s( 89.28%)p 0.12( 10.72%) 0.0000 0.9449 0.0003 0.0000 0.0000 0.3273 -0.0005 0.0000 0.0000 11. (1.97658) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 12. (1.95870) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 13. (1.99195) LP ( 1) F 3 s( 89.74%)p 0.11( 10.26%) 0.0000 0.9473 0.0004 0.0000 0.0000 0.0000 0.0000 0.3203 -0.0001 14. (1.96851) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 15. (1.96851) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 16. (1.68114) LP ( 4) F 3 s( 10.26%)p 8.75( 89.74%) 0.0000 0.3203 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.9473 -0.0026 17. (1.99195) LP ( 1) F 4 s( 89.74%)p 0.11( 10.26%) 0.0000 0.9473 0.0004 0.0000 0.0000 0.0000 0.0000 -0.3204 0.0001 18. (1.96851) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 19. (1.96851) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 20. (1.99396) LP ( 1) F 5 s( 89.28%)p 0.12( 10.72%) 0.0000 0.9449 0.0003 0.2835 -0.0004 -0.1637 0.0003 0.0000 0.0000 21. (1.97658) LP ( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 22. (1.95870) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.0005 0.8660 0.0008 0.0000 0.0000 23. (1.99396) LP ( 1) F 6 s( 89.28%)p 0.12( 10.72%) 0.0000 0.9449 0.0003 -0.2835 0.0004 -0.1637 0.0003 0.0000 0.0000 24. (1.97658) LP ( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0026 25. (1.95870) LP ( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 -0.0005 0.8660 0.0008 0.0000 0.0000 26. (0.00645) RY*( 1)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0608 0.9982 0.0000 0.0000 0.0000 0.0000 27. (0.00645) RY*( 2)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0608 0.9982 0.0000 0.0000 28. (0.00565) RY*( 3)Sb 1 s( 0.03%)p99.99( 99.97%) 0.0000 0.0180 0.0000 0.0000 0.0000 0.0000 -0.0667 -0.9976 29. (0.00003) RY*( 4)Sb 1 s( 99.96%)p 0.00( 0.04%) 30. (0.00119) RY*( 1) F 2 s( 71.39%)p 0.40( 28.61%) 0.0000 -0.0007 0.8449 0.0000 0.0000 0.0021 0.5349 0.0000 0.0000 31. (0.00048) RY*( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 32. (0.00007) RY*( 3) F 2 s( 28.61%)p 2.49( 71.39%) 33. (0.00006) RY*( 4) F 2 s( 0.00%)p 1.00(100.00%) 34. (0.00090) RY*( 1) F 3 s( 78.56%)p 0.27( 21.44%) 0.0000 0.0005 0.8863 0.0000 0.0000 0.0000 0.0000 -0.0023 0.4631 35. (0.00035) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 36. (0.00035) RY*( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 37. (0.00003) RY*( 4) F 3 s( 21.44%)p 3.66( 78.56%) 38. (0.00093) RY*( 1) F 4 s( 78.74%)p 0.27( 21.26%) 0.0000 -0.0009 0.8873 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.4611 39. (0.00035) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 40. (0.00035) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 41. (0.00003) RY*( 4) F 4 s( 21.26%)p 3.70( 78.74%) 42. (0.00119) RY*( 1) F 5 s( 71.39%)p 0.40( 28.61%) 0.0000 -0.0007 0.8449 0.0018 0.4632 -0.0010 -0.2675 0.0000 0.0000 43. (0.00048) RY*( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 44. (0.00006) RY*( 3) F 5 s( 5.51%)p17.15( 94.49%) 45. (0.00007) RY*( 4) F 5 s( 23.10%)p 3.33( 76.90%) 46. (0.00119) RY*( 1) F 6 s( 71.39%)p 0.40( 28.61%) 0.0000 -0.0007 0.8449 -0.0018 -0.4632 -0.0010 -0.2675 0.0000 0.0000 47. (0.00048) RY*( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 1.0000 48. (0.00006) RY*( 3) F 6 s( 5.51%)p17.15( 94.49%) 49. (0.00007) RY*( 4) F 6 s( 23.10%)p 3.33( 76.90%) 50. (0.22021) BD*( 1)Sb 1 - F 2 ( 83.64%) 0.9146*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 0.0000 0.0000 -0.8150 0.0496 -0.2230 0.0149 ( 16.36%) -0.4044* F 2 s( 10.72%)p 8.33( 89.28%) 0.0000 -0.3273 -0.0031 0.0000 0.0000 0.9449 0.0007 0.0000 0.0000 51. (0.17836) BD*( 1)Sb 1 - F 4 ( 85.79%) 0.9263*Sb 1 s( 14.98%)p 5.67( 85.02%) 0.3871 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.9200 0.0614 ( 14.21%) -0.3769* F 4 s( 10.27%)p 8.74( 89.73%) 0.0000 0.3204 0.0027 0.0000 0.0000 0.0000 0.0000 0.9473 0.0007 52. (0.22021) BD*( 1)Sb 1 - F 5 ( 83.64%) 0.9146*Sb 1 s( 28.34%)p 2.53( 71.66%) -0.5323 -0.0024 -0.7058 0.0430 0.4075 -0.0248 -0.2230 0.0149 ( 16.36%) -0.4044* F 5 s( 10.72%)p 8.33( 89.28%) 0.0000 -0.3273 -0.0031 0.8183 0.0006 -0.4725 -0.0004 0.0000 0.0000 53. (0.22021) BD*( 1)Sb 1 - F 6 ( 83.64%) 0.9146*Sb 1 s( 28.34%)p 2.53( 71.66%) 0.5323 0.0024 -0.7058 0.0430 -0.4075 0.0248 0.2230 -0.0149 ( 16.36%) -0.4044* F 6 s( 10.72%)p 8.33( 89.28%) 0.0000 0.3273 0.0031 0.8183 0.0006 0.4725 0.0004 0.0000 0.0000 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 ======================================================================================== 1. BD ( 1)Sb 1 - F 2 90.0 90.0 74.8 90.0 15.2 -- -- -- 3. BD ( 1)Sb 1 - F 5 90.0 330.0 74.8 330.0 15.2 -- -- -- 4. BD ( 1)Sb 1 - F 6 90.0 210.0 74.8 210.0 15.2 -- -- -- 11. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 4) F 3 -- -- 180.0 0.0 -- -- -- -- 18. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 21. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 5 -- -- 90.0 60.0 -- -- -- -- 24. LP ( 2) F 6 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 3) F 6 -- -- 90.0 120.0 -- -- -- -- 50. BD*( 1)Sb 1 - F 2 90.0 90.0 74.8 90.0 15.2 -- -- -- 52. BD*( 1)Sb 1 - F 5 90.0 330.0 74.8 330.0 15.2 -- -- -- 53. BD*( 1)Sb 1 - F 6 90.0 210.0 74.8 210.0 15.2 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 1. BD ( 1)Sb 1 - F 2 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 1. BD ( 1)Sb 1 - F 2 / 50. BD*( 1)Sb 1 - F 2 0.82 0.67 0.022 1. BD ( 1)Sb 1 - F 2 / 51. BD*( 1)Sb 1 - F 4 10.15 0.73 0.080 1. BD ( 1)Sb 1 - F 2 / 52. BD*( 1)Sb 1 - F 5 2.52 0.67 0.038 1. BD ( 1)Sb 1 - F 2 / 53. BD*( 1)Sb 1 - F 6 2.52 0.67 0.038 2. BD ( 1)Sb 1 - F 4 / 28. RY*( 3)Sb 1 0.71 1.04 0.025 2. BD ( 1)Sb 1 - F 4 / 29. RY*( 4)Sb 1 2.22 10.72 0.140 2. BD ( 1)Sb 1 - F 4 / 50. BD*( 1)Sb 1 - F 2 5.46 0.63 0.054 2. BD ( 1)Sb 1 - F 4 / 51. BD*( 1)Sb 1 - F 4 0.66 0.70 0.020 2. BD ( 1)Sb 1 - F 4 / 52. BD*( 1)Sb 1 - F 5 5.46 0.63 0.054 2. BD ( 1)Sb 1 - F 4 / 53. BD*( 1)Sb 1 - F 6 5.46 0.63 0.054 3. BD ( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 3. BD ( 1)Sb 1 - F 5 / 50. BD*( 1)Sb 1 - F 2 2.52 0.67 0.038 3. BD ( 1)Sb 1 - F 5 / 51. BD*( 1)Sb 1 - F 4 10.15 0.73 0.080 3. BD ( 1)Sb 1 - F 5 / 52. BD*( 1)Sb 1 - F 5 0.82 0.67 0.022 3. BD ( 1)Sb 1 - F 5 / 53. BD*( 1)Sb 1 - F 6 2.52 0.67 0.038 4. BD ( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 4. BD ( 1)Sb 1 - F 6 / 50. BD*( 1)Sb 1 - F 2 2.52 0.67 0.038 4. BD ( 1)Sb 1 - F 6 / 51. BD*( 1)Sb 1 - F 4 10.15 0.73 0.080 4. BD ( 1)Sb 1 - F 6 / 52. BD*( 1)Sb 1 - F 5 2.52 0.67 0.038 4. BD ( 1)Sb 1 - F 6 / 53. BD*( 1)Sb 1 - F 6 0.82 0.67 0.022 10. LP ( 1) F 2 / 27. RY*( 2)Sb 1 1.03 1.51 0.035 10. LP ( 1) F 2 / 51. BD*( 1)Sb 1 - F 4 0.85 1.22 0.030 11. LP ( 2) F 2 / 51. BD*( 1)Sb 1 - F 4 6.52 0.45 0.050 12. LP ( 3) F 2 / 52. BD*( 1)Sb 1 - F 5 5.85 0.38 0.044 12. LP ( 3) F 2 / 53. BD*( 1)Sb 1 - F 6 5.85 0.38 0.044 17. LP ( 1) F 4 / 28. RY*( 3)Sb 1 1.07 1.54 0.036 17. LP ( 1) F 4 / 51. BD*( 1)Sb 1 - F 4 0.88 1.20 0.030 18. LP ( 2) F 4 / 52. BD*( 1)Sb 1 - F 5 4.28 0.37 0.037 18. LP ( 2) F 4 / 53. BD*( 1)Sb 1 - F 6 4.28 0.37 0.037 19. LP ( 3) F 4 / 50. BD*( 1)Sb 1 - F 2 5.71 0.37 0.043 19. LP ( 3) F 4 / 52. BD*( 1)Sb 1 - F 5 1.43 0.37 0.021 19. LP ( 3) F 4 / 53. BD*( 1)Sb 1 - F 6 1.43 0.37 0.021 20. LP ( 1) F 5 / 26. RY*( 1)Sb 1 0.77 1.51 0.031 20. LP ( 1) F 5 / 51. BD*( 1)Sb 1 - F 4 0.85 1.22 0.030 21. LP ( 2) F 5 / 51. BD*( 1)Sb 1 - F 4 6.52 0.45 0.050 22. LP ( 3) F 5 / 50. BD*( 1)Sb 1 - F 2 5.85 0.38 0.044 22. LP ( 3) F 5 / 53. BD*( 1)Sb 1 - F 6 5.85 0.38 0.044 23. LP ( 1) F 6 / 26. RY*( 1)Sb 1 0.77 1.51 0.031 23. LP ( 1) F 6 / 51. BD*( 1)Sb 1 - F 4 0.85 1.22 0.030 24. LP ( 2) F 6 / 51. BD*( 1)Sb 1 - F 4 6.52 0.45 0.050 25. LP ( 3) F 6 / 50. BD*( 1)Sb 1 - F 2 5.85 0.38 0.044 25. LP ( 3) F 6 / 52. BD*( 1)Sb 1 - F 5 5.85 0.38 0.044 50. BD*( 1)Sb 1 - F 2 / 27. RY*( 2)Sb 1 3.20 0.37 0.091 50. BD*( 1)Sb 1 - F 2 / 29. RY*( 4)Sb 1 2.21 10.09 0.402 50. BD*( 1)Sb 1 - F 2 / 30. RY*( 1) F 2 1.39 1.55 0.124 50. BD*( 1)Sb 1 - F 2 / 32. RY*( 3) F 2 0.60 1.09 0.069 50. BD*( 1)Sb 1 - F 2 / 51. BD*( 1)Sb 1 - F 4 2.52 0.07 0.026 51. BD*( 1)Sb 1 - F 4 / 28. RY*( 3)Sb 1 3.53 0.34 0.102 51. BD*( 1)Sb 1 - F 4 / 29. RY*( 4)Sb 1 0.71 10.02 0.253 51. BD*( 1)Sb 1 - F 4 / 38. RY*( 1) F 4 1.10 1.58 0.124 52. BD*( 1)Sb 1 - F 5 / 26. RY*( 1)Sb 1 2.40 0.37 0.079 52. BD*( 1)Sb 1 - F 5 / 27. RY*( 2)Sb 1 0.80 0.37 0.045 52. BD*( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 2.21 10.09 0.402 52. BD*( 1)Sb 1 - F 5 / 42. RY*( 1) F 5 1.39 1.55 0.124 52. BD*( 1)Sb 1 - F 5 / 45. RY*( 4) F 5 0.50 1.05 0.062 52. BD*( 1)Sb 1 - F 5 / 51. BD*( 1)Sb 1 - F 4 2.52 0.07 0.026 53. BD*( 1)Sb 1 - F 6 / 26. RY*( 1)Sb 1 2.40 0.37 0.079 53. BD*( 1)Sb 1 - F 6 / 27. RY*( 2)Sb 1 0.80 0.37 0.045 53. BD*( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 2.21 10.09 0.402 53. BD*( 1)Sb 1 - F 6 / 46. RY*( 1) F 6 1.39 1.55 0.124 53. BD*( 1)Sb 1 - F 6 / 49. RY*( 4) F 6 0.50 1.05 0.062 53. BD*( 1)Sb 1 - F 6 / 51. BD*( 1)Sb 1 - F 4 2.52 0.07 0.026 from unit 1 to unit 2 1. BD ( 1)Sb 1 - F 2 / 34. RY*( 1) F 3 0.30 2.32 0.024 1. BD ( 1)Sb 1 - F 2 / 35. RY*( 2) F 3 0.10 1.57 0.011 2. BD ( 1)Sb 1 - F 4 / 34. RY*( 1) F 3 0.31 2.28 0.024 2. BD ( 1)Sb 1 - F 4 / 37. RY*( 4) F 3 0.10 1.70 0.012 3. BD ( 1)Sb 1 - F 5 / 34. RY*( 1) F 3 0.30 2.32 0.024 3. BD ( 1)Sb 1 - F 5 / 36. RY*( 3) F 3 0.07 1.57 0.010 4. BD ( 1)Sb 1 - F 6 / 34. RY*( 1) F 3 0.30 2.32 0.024 4. BD ( 1)Sb 1 - F 6 / 36. RY*( 3) F 3 0.07 1.57 0.010 11. LP ( 2) F 2 / 35. RY*( 2) F 3 0.07 1.29 0.009 21. LP ( 2) F 5 / 36. RY*( 3) F 3 0.05 1.29 0.008 24. LP ( 2) F 6 / 36. RY*( 3) F 3 0.05 1.29 0.008 50. BD*( 1)Sb 1 - F 2 / 34. RY*( 1) F 3 0.20 1.65 0.049 50. BD*( 1)Sb 1 - F 2 / 37. RY*( 4) F 3 0.16 1.07 0.035 51. BD*( 1)Sb 1 - F 4 / 34. RY*( 1) F 3 0.30 1.58 0.065 52. BD*( 1)Sb 1 - F 5 / 34. RY*( 1) F 3 0.20 1.65 0.049 52. BD*( 1)Sb 1 - F 5 / 37. RY*( 4) F 3 0.16 1.07 0.035 53. BD*( 1)Sb 1 - F 6 / 34. RY*( 1) F 3 0.20 1.65 0.049 53. BD*( 1)Sb 1 - F 6 / 37. RY*( 4) F 3 0.16 1.07 0.035 from unit 2 to unit 1 6. CR ( 1) F 3 / 28. RY*( 3)Sb 1 0.20 24.86 0.063 6. CR ( 1) F 3 / 50. BD*( 1)Sb 1 - F 2 0.91 24.45 0.141 6. CR ( 1) F 3 / 51. BD*( 1)Sb 1 - F 4 1.62 24.52 0.186 6. CR ( 1) F 3 / 52. BD*( 1)Sb 1 - F 5 0.91 24.45 0.141 6. CR ( 1) F 3 / 53. BD*( 1)Sb 1 - F 6 0.91 24.45 0.141 13. LP ( 1) F 3 / 28. RY*( 3)Sb 1 1.10 1.54 0.037 13. LP ( 1) F 3 / 50. BD*( 1)Sb 1 - F 2 4.70 1.13 0.069 13. LP ( 1) F 3 / 51. BD*( 1)Sb 1 - F 4 10.07 1.20 0.103 13. LP ( 1) F 3 / 52. BD*( 1)Sb 1 - F 5 4.70 1.13 0.069 13. LP ( 1) F 3 / 53. BD*( 1)Sb 1 - F 6 4.70 1.13 0.069 14. LP ( 2) F 3 / 43. RY*( 2) F 5 0.07 1.28 0.008 14. LP ( 2) F 3 / 47. RY*( 2) F 6 0.07 1.28 0.008 14. LP ( 2) F 3 / 52. BD*( 1)Sb 1 - F 5 4.28 0.37 0.037 14. LP ( 2) F 3 / 53. BD*( 1)Sb 1 - F 6 4.28 0.37 0.037 15. LP ( 3) F 3 / 31. RY*( 2) F 2 0.09 1.28 0.010 15. LP ( 3) F 3 / 50. BD*( 1)Sb 1 - F 2 5.71 0.37 0.043 15. LP ( 3) F 3 / 52. BD*( 1)Sb 1 - F 5 1.43 0.37 0.021 15. LP ( 3) F 3 / 53. BD*( 1)Sb 1 - F 6 1.43 0.37 0.021 16. LP ( 4) F 3 / 28. RY*( 3)Sb 1 0.65 0.93 0.024 16. LP ( 4) F 3 / 29. RY*( 4)Sb 1 4.89 10.61 0.222 16. LP ( 4) F 3 / 32. RY*( 3) F 2 0.11 1.61 0.013 16. LP ( 4) F 3 / 45. RY*( 4) F 5 0.09 1.57 0.011 16. LP ( 4) F 3 / 49. RY*( 4) F 6 0.09 1.57 0.011 16. LP ( 4) F 3 / 50. BD*( 1)Sb 1 - F 2 36.98 0.52 0.127 16. LP ( 4) F 3 / 51. BD*( 1)Sb 1 - F 4 29.61 0.59 0.122 16. LP ( 4) F 3 / 52. BD*( 1)Sb 1 - F 5 36.98 0.52 0.127 16. LP ( 4) F 3 / 53. BD*( 1)Sb 1 - F 6 36.98 0.52 0.127 within unit 2 16. LP ( 4) F 3 / 34. RY*( 1) F 3 0.67 2.17 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4Sb) 1. BD ( 1)Sb 1 - F 2 1.95901 -0.76334 51(g),52(g),53(g),50(g) 29(g),34(r),35(r) 2. BD ( 1)Sb 1 - F 4 1.92993 -0.72727 50(g),52(g),53(g),29(g) 28(g),51(g),34(r),37(r) 3. BD ( 1)Sb 1 - F 5 1.95901 -0.76334 51(g),50(g),53(g),52(g) 29(g),34(r),36(r) 4. BD ( 1)Sb 1 - F 6 1.95901 -0.76334 51(g),50(g),52(g),53(g) 29(g),34(r),36(r) 5. CR ( 1) F 2 2.00000 -24.56861 7. CR ( 1) F 4 2.00000 -24.55130 8. CR ( 1) F 5 2.00000 -24.56861 9. CR ( 1) F 6 2.00000 -24.56861 10. LP ( 1) F 2 1.99396 -1.24436 27(v),51(v) 11. LP ( 2) F 2 1.97658 -0.48017 51(v),35(r) 12. LP ( 3) F 2 1.95870 -0.48212 52(v),53(v) 17. LP ( 1) F 4 1.99195 -1.23157 28(v),51(g) 18. LP ( 2) F 4 1.96851 -0.46421 52(v),53(v) 19. LP ( 3) F 4 1.96851 -0.46421 50(v),52(v),53(v) 20. LP ( 1) F 5 1.99396 -1.24436 51(v),26(v) 21. LP ( 2) F 5 1.97658 -0.48017 51(v),36(r) 22. LP ( 3) F 5 1.95870 -0.48212 50(v),53(v) 23. LP ( 1) F 6 1.99396 -1.24436 51(v),26(v) 24. LP ( 2) F 6 1.97658 -0.48017 51(v),36(r) 25. LP ( 3) F 6 1.95870 -0.48212 50(v),52(v) 26. RY*( 1)Sb 1 0.00645 0.26803 27. RY*( 2)Sb 1 0.00645 0.26803 28. RY*( 3)Sb 1 0.00565 0.31232 29. RY*( 4)Sb 1 0.00003 9.99475 30. RY*( 1) F 2 0.00119 1.45383 31. RY*( 2) F 2 0.00048 0.81799 32. RY*( 3) F 2 0.00007 0.99195 33. RY*( 4) F 2 0.00006 0.80543 38. RY*( 1) F 4 0.00093 1.55246 39. RY*( 2) F 4 0.00035 0.80663 40. RY*( 3) F 4 0.00035 0.80663 41. RY*( 4) F 4 0.00003 0.96921 42. RY*( 1) F 5 0.00119 1.45383 43. RY*( 2) F 5 0.00048 0.81799 44. RY*( 3) F 5 0.00006 0.84134 45. RY*( 4) F 5 0.00007 0.95604 46. RY*( 1) F 6 0.00119 1.45383 47. RY*( 2) F 6 0.00048 0.81799 48. RY*( 3) F 6 0.00006 0.84134 49. RY*( 4) F 6 0.00007 0.95604 50. BD*( 1)Sb 1 - F 2 0.22021 -0.09766 52(g),53(g),27(g),29(g) 51(g),30(g),32(g),34(r) 37(r) 51. BD*( 1)Sb 1 - F 4 0.17836 -0.02922 28(g),50(g),52(g),53(g) 38(g),29(g),34(r) 52. BD*( 1)Sb 1 - F 5 0.22021 -0.09766 50(g),53(g),26(g),29(g) 51(g),42(g),27(g),45(g) 34(r),37(r) 53. BD*( 1)Sb 1 - F 6 0.22021 -0.09766 52(g),50(g),26(g),29(g) 51(g),46(g),27(g),49(g) 34(r),37(r) ------------------------------- Total Lewis 85.52363 ( 98.9991%) Valence non-Lewis 0.83898 ( 0.9712%) Rydberg non-Lewis 0.02565 ( 0.0297%) ------------------------------- Total unit 1 86.38827 (100.0000%) Charge unit 1 0.61173 Molecular unit 2 (F) 6. CR ( 1) F 3 2.00000 -24.55130 51(r),50(r),52(r),53(r) 28(r) 13. LP ( 1) F 3 1.99195 -1.23160 51(r),50(r),52(r),53(r) 28(r) 14. LP ( 2) F 3 1.96851 -0.46421 52(r),53(r),43(r),47(r) 15. LP ( 3) F 3 1.96851 -0.46421 50(r),52(r),53(r),31(r) 16. LP ( 4) F 3 1.68114 -0.61471 50(r),52(r),53(r),51(r) 29(r),34(g),28(r),32(r) 45(r),49(r) 34. RY*( 1) F 3 0.00090 1.55195 35. RY*( 2) F 3 0.00035 0.80663 36. RY*( 3) F 3 0.00035 0.80663 37. RY*( 4) F 3 0.00003 0.97011 ------------------------------- Total Lewis 9.61011 ( 99.9831%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00163 ( 0.0169%) ------------------------------- Total unit 2 9.61173 (100.0000%) Charge unit 2 -0.61173 Sorting of NBOs: 5 8 9 6 7 10 23 20 13 17 Sorting of NBOs: 1 3 4 2 16 12 25 22 11 21 Sorting of NBOs: 24 19 18 15 14 50 52 53 51 26 Sorting of NBOs: 27 28 33 40 39 35 36 31 43 47 Sorting of NBOs: 44 48 49 45 41 37 32 30 46 42 Sorting of NBOs: 34 38 29 Reordering of NBOs for storage: 5 8 9 6 7 10 23 20 13 17 Reordering of NBOs for storage: 1 3 4 2 16 12 25 22 11 21 Reordering of NBOs for storage: 24 19 18 15 14 50 52 53 51 26 Reordering of NBOs for storage: 27 28 33 40 39 35 36 31 43 47 Reordering of NBOs for storage: 44 48 49 45 41 37 32 30 46 42 Reordering of NBOs for storage: 34 38 29 Labels of output orbitals: CR CR CR CR CR LP LP LP LP LP BD BD BD BD LP LP LP LP LP LP Labels of output orbitals: LP LP LP LP LP BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Full mass-weighted force constant matrix: Low frequencies --- -8.0452 -0.0036 -0.0015 0.0014 4.2688 4.2752 Low frequencies --- 94.3092 94.3092 236.7741 Diagonal vibrational polarizability: 36.4243990 36.4249097 31.0725490 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 2 3 E' E' E' Frequencies -- 94.3092 94.3092 236.7741 Red. masses -- 19.0606 19.0606 23.7805 Frc consts -- 0.0999 0.0999 0.7855 IR Inten -- 0.6256 0.6256 63.8304 Atom AN X Y Z X Y Z X Y Z 1 51 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.22 0.00 2 9 0.68 0.00 0.00 0.00 0.05 0.00 0.00 0.23 0.00 3 9 -0.39 0.00 0.00 0.00 0.39 0.00 0.00 -0.57 0.00 4 9 -0.39 0.00 0.00 0.00 0.39 0.00 0.00 -0.57 0.00 5 9 0.13 0.31 0.00 -0.31 -0.50 0.00 -0.27 -0.24 0.00 6 9 0.14 -0.31 0.00 0.31 -0.50 0.00 0.27 -0.24 0.00 4 5 6 E' E" E" Frequencies -- 236.7745 247.4700 247.4704 Red. masses -- 23.7805 18.9984 18.9984 Frc consts -- 0.7855 0.6855 0.6855 IR Inten -- 63.8295 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 51 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 3 9 -0.57 0.00 0.00 -0.46 0.00 0.00 0.00 0.46 0.00 4 9 -0.57 0.00 0.00 0.46 0.00 0.00 0.00 -0.46 0.00 5 9 0.07 -0.27 0.00 0.00 0.00 -0.54 0.00 0.00 -0.31 6 9 0.07 0.27 0.00 0.00 0.00 0.54 0.00 0.00 -0.31 7 8 9 A2" A1' A1' Frequencies -- 258.4661 572.0989 587.0971 Red. masses -- 22.9317 18.9984 18.9984 Frc consts -- 0.9026 3.6636 3.8582 IR Inten -- 65.7516 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 51 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.54 0.00 -0.26 0.00 0.00 0.51 0.00 3 9 0.00 0.00 0.19 0.00 0.00 0.63 0.00 0.00 0.32 4 9 0.00 0.00 0.19 0.00 0.00 -0.63 0.00 0.00 -0.32 5 9 0.00 0.00 -0.54 -0.23 0.13 0.00 0.45 -0.26 0.00 6 9 0.00 0.00 -0.54 0.23 0.13 0.00 -0.45 -0.26 0.00 10 11 12 A2" E' E' Frequencies -- 640.6349 646.9135 646.9141 Red. masses -- 23.7281 22.7934 22.7934 Frc consts -- 5.7376 5.6202 5.6202 IR Inten -- 69.9330 60.5209 60.5209 Atom AN X Y Z X Y Z X Y Z 1 51 0.00 0.00 0.22 0.00 0.19 0.00 0.19 0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.80 0.00 -0.02 0.00 0.00 3 9 0.00 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 4 9 0.00 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 5 9 0.00 0.00 0.00 0.34 -0.22 0.00 -0.61 0.34 0.00 6 9 0.00 0.00 0.00 -0.34 -0.22 0.00 -0.61 -0.34 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 51 and mass 120.90380 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 215.89582 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 731.85408 860.47403 860.47403 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 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11835 0.10066 0.10066 Rotational constants (GHZ): 2.46599 2.09738 2.09738 Zero-point vibrational energy 26971.2 (Joules/Mol) 6.44627 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.69 135.69 340.66 340.67 356.05 (Kelvin) 356.05 371.87 823.12 844.70 921.73 930.76 930.76 Zero-point correction= 0.010273 (Hartree/Particle) Thermal correction to Energy= 0.017816 Thermal correction to Enthalpy= 0.018760 Thermal correction to Gibbs Free Energy= -0.021296 Sum of electronic and zero-point Energies= -504.710456 Sum of electronic and thermal Energies= -504.702913 Sum of electronic and thermal Enthalpies= -504.701969 Sum of electronic and thermal Free Energies= -504.742025 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.180 23.686 84.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.012 Rotational 0.889 2.981 24.224 Vibrational 9.402 17.724 18.069 Vibration 1 0.603 1.953 3.569 Vibration 2 0.603 1.953 3.569 Vibration 3 0.656 1.784 1.827 Vibration 4 0.656 1.784 1.827 Vibration 5 0.661 1.767 1.749 Vibration 6 0.661 1.767 1.749 Vibration 7 0.667 1.748 1.672 Vibration 8 0.928 1.092 0.500 Vibration 9 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.624540D+10 9.795560 22.555110 Total V=0 0.331668D+15 14.520704 33.435156 Vib (Bot) 0.114049D-02 -2.942907 -6.776293 Vib (Bot) 1 0.217844D+01 0.338146 0.778610 Vib (Bot) 2 0.217844D+01 0.338146 0.778610 Vib (Bot) 3 0.829345D+00 -0.081265 -0.187119 Vib (Bot) 4 0.829344D+00 -0.081265 -0.187121 Vib (Bot) 5 0.789610D+00 -0.102588 -0.236217 Vib (Bot) 6 0.789608D+00 -0.102588 -0.236218 Vib (Bot) 7 0.752044D+00 -0.123757 -0.284960 Vib (Bot) 8 0.268461D+00 -0.571119 -1.315050 Vib (Bot) 9 0.257705D+00 -0.588878 -1.355941 Vib (V=0) 0.605671D+02 1.782237 4.103752 Vib (V=0) 1 0.273509D+01 0.436971 1.006163 Vib (V=0) 2 0.273509D+01 0.436971 1.006163 Vib (V=0) 3 0.146841D+01 0.166847 0.384179 Vib (V=0) 4 0.146841D+01 0.166846 0.384178 Vib (V=0) 5 0.143460D+01 0.156732 0.360888 Vib (V=0) 6 0.143460D+01 0.156731 0.360888 Vib (V=0) 7 0.140309D+01 0.147085 0.338676 Vib (V=0) 8 0.106751D+01 0.028373 0.065332 Vib (V=0) 9 0.106250D+01 0.026331 0.060629 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124687D+09 8.095822 18.641318 Rotational 0.439183D+05 4.642645 10.690086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 51 0.000000000 0.000000000 0.000000000 2 9 0.000178826 0.000000000 0.000000000 3 9 0.000000000 0.000000000 0.000157817 4 9 0.000000000 0.000000000 -0.000157817 5 9 -0.000089413 0.000154868 0.000000000 6 9 -0.000089413 -0.000154868 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178826 RMS 0.000089984 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000178826 RMS 0.000079605 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. ITU= 0 Eigenvalues --- 0.02121 0.02473 0.03554 0.06594 0.07977 Eigenvalues --- 0.09690 0.12148 0.22904 0.23532 0.24459 Eigenvalues --- 0.24501 0.24782 Angle between quadratic step and forces= 1.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.44D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58338 0.00018 0.00000 0.00074 0.00074 3.58412 R2 3.60770 -0.00016 0.00000 -0.00068 -0.00068 3.60702 R3 3.60770 -0.00016 0.00000 -0.00068 -0.00068 3.60702 R4 3.58338 0.00018 0.00000 0.00074 0.00074 3.58412 R5 3.58338 0.00018 0.00000 0.00074 0.00074 3.58412 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-3.064190D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8962 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.9091 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.9091 -DE/DX = -0.0002 ! ! R4 R(1,5) 1.8962 -DE/DX = 0.0002 ! ! R5 R(1,6) 1.8962 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-006|Freq|RB3LYP|LANL2DZ|F5Sb1|DPC18|22- Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LAN L2DZ Freq||SbF5 Optimisation||0,1|Sb,-0.54325954,0.1207243409,0.|F,1.3 529843788,0.1207243396,0.|F,-0.54325954,0.1207243409,-1.9091118204|F,- 0.54325954,0.1207243409,1.9091118204|F,-1.4913814983,1.7629197471,0.|F ,-1.4913815005,-1.5214710639,0.||Version=EM64W-G09RevD.01|State=1-A1'| HF=-504.7207289|RMSD=5.769e-010|RMSF=8.998e-005|ZeroPoint=0.0102728|Th ermal=0.0178159|Dipole=0.,0.,0.|DipoleDeriv=2.6092635,0.,0.,0.,2.60925 14,0.,0.,0.,2.7203526,-0.5603615,0.,0.,0.,-0.4869177,0.,0.,0.,-0.55719 73,-0.519168,0.,0.0000002,0.,-0.5191667,0.,0.0000111,0.,-0.5243773,-0. 519168,0.,-0.0000002,0.,-0.5191667,0.,-0.0000111,0.,-0.5243773,-0.5052 808,0.0318015,0.,0.031801,-0.5420004,0.,0.,0.,-0.5571989,-0.5052808,-0 .0318015,0.,-0.031801,-0.5420004,0.,0.,0.,-0.5571989|Polar=27.1860345, 0.,27.1860421,0.,0.,30.9249743|PG=D03H [O(Sb1),C3(F1.F1),3C2(F1)]|NIma g=0||0.43959657,0.,0.43960061,0.,0.,0.50628548,-0.23642521,0.,0.,0.244 29995,0.,-0.02476101,0.,0.,0.00796621,0.,0.,-0.02599576,0.,0.,0.028631 39,-0.02390723,0.,0.00000017,-0.00464837,0.,-0.01256779,0.02074115,0., -0.02390785,0.,0.,0.00544827,0.,0.,0.02074109,0.00000273,0.,-0.2141487 2,-0.00206491,0.,-0.00468072,-0.00000031,0.,0.23304124,-0.02390723,0., -0.00000017,-0.00464837,0.,0.01256779,0.00196584,0.,-0.00000025,0.0207 4115,0.,-0.02390785,0.,0.,0.00544827,0.,0.,0.00196588,0.,0.,0.02074109 ,-0.00000273,0.,-0.21414872,0.00206491,0.,-0.00468072,0.00000025,0.,-0 .00485084,0.00000031,0.,0.23304124,-0.07767775,0.09165412,0.,0.0007110 8,0.00292353,0.,0.00292421,0.00437184,0.00103191,0.00292421,0.00437184 ,-0.00103192,0.06704965,0.09165448,-0.18351056,0.,0.00095273,0.0029490 4,0.,0.00437182,-0.00212395,-0.00178743,0.00437182,-0.00212395,0.00178 743,-0.10233551,0.18521651,0.,0.,-0.02599595,0.,0.,0.00336291,0.006283 87,-0.01088396,-0.00468060,-0.00628387,0.01088396,-0.00468060,0.,0.,0. 02863139,-0.07767775,-0.09165412,0.,0.00071108,-0.00292353,0.,0.002924 21,-0.00437184,0.00103191,0.00292421,-0.00437184,-0.00103192,0.0040680 3,0.00098540,0.,0.06704965,-0.09165448,-0.18351056,0.,-0.00095273,0.00 294904,0.,-0.00437182,-0.00212395,0.00178743,-0.00437182,-0.00212395,- 0.00178743,-0.00098540,-0.00040790,0.,0.10233551,0.18521651,0.,0.,-0.0 2599595,0.,0.,0.00336291,0.00628387,0.01088396,-0.00468060,-0.00628387 ,-0.01088396,-0.00468060,0.,0.,0.00336291,0.,0.,0.02863139||0.,0.,0.,- 0.00017883,0.,0.,0.,0.,-0.00015782,0.,0.,0.00015782,0.00008941,-0.0001 5487,0.,0.00008941,0.00015487,0.|||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 10:55:48 2019.