Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\maa218\downloads\Molecular Modeling\Molecular Modeling 2\SbF5\SbF5Lan.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity integral=gri d=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=1/1,7; 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=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Sb 0. 0. 0. F 0. 1.93126 0. F 0. 0. 1.92845 F 1.67252 -0.96563 0. F -1.67252 -0.96563 0. F 0. 0. -1.92845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9313 estimate D2E/DX2 ! ! R2 R(1,3) 1.9285 estimate D2E/DX2 ! ! R3 R(1,4) 1.9313 estimate D2E/DX2 ! ! R4 R(1,5) 1.9313 estimate D2E/DX2 ! ! R5 R(1,6) 1.9285 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A10 L(3,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 120.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -120.0 estimate D2E/DX2 ! ! D6 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 120.0 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 0.000000 0.000000 0.000000 2 9 0 0.000000 1.931263 0.000000 3 9 0 0.000000 0.000000 1.928455 4 9 0 1.672523 -0.965631 0.000000 5 9 0 -1.672523 -0.965631 0.000000 6 9 0 0.000000 0.000000 -1.928455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.931263 0.000000 3 F 1.928455 2.729233 0.000000 4 F 1.931263 3.345045 2.729233 0.000000 5 F 1.931263 3.345045 2.729233 3.345045 0.000000 6 F 1.928455 2.729233 3.856909 2.729233 2.729233 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 1.931263 0.000000 3 9 0 0.000000 0.000000 1.928455 4 9 0 1.672522 -0.965631 0.000000 5 9 0 -1.672522 -0.965631 0.000000 6 9 0 0.000000 0.000000 -1.928455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3773667 2.0411322 2.0411322 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 205.4742171611 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= 2253. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 53 RedAO= T EigKep= 8.70D-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 (A2") (A1') (A1') (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (A2") (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) = -504.718898935 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0126 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (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 -- -24.77037 -24.77037 -24.77037 -24.75487 -24.75486 Alpha occ. eigenvalues -- -1.26221 -1.23619 -1.23619 -1.22873 -1.21094 Alpha occ. eigenvalues -- -0.68406 -0.55888 -0.55832 -0.55832 -0.49192 Alpha occ. eigenvalues -- -0.49192 -0.48470 -0.48470 -0.47743 -0.47610 Alpha occ. eigenvalues -- -0.47107 -0.46360 -0.46360 -0.45272 -0.45272 Alpha virt. eigenvalues -- -0.22390 -0.06668 -0.06668 -0.00089 0.25288 Alpha virt. eigenvalues -- 0.25288 0.27621 0.59491 0.59491 0.73331 Alpha virt. eigenvalues -- 0.73331 0.75373 0.79052 0.82677 0.83871 Alpha virt. eigenvalues -- 0.83871 0.87625 0.91817 0.91817 0.94935 Alpha virt. eigenvalues -- 0.94935 1.07519 1.30347 1.59388 1.59388 Alpha virt. eigenvalues -- 1.70017 1.82214 10.24102 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -24.77037 -24.77037 -24.77037 -24.75487 -24.75486 1 1 Sb 1S 0.00015 0.00000 0.00000 0.00000 0.00010 2 2S 0.00095 0.00000 0.00000 0.00000 0.00069 3 3PX 0.00000 0.00034 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00034 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00058 0.00000 6 4PX 0.00000 0.00050 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00050 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00070 0.00000 9 2 F 1S 0.57681 0.00000 0.81575 0.00000 0.00005 10 2S 0.00259 0.00000 0.00363 0.00000 0.00009 11 3S -0.00116 0.00000 -0.00162 0.00000 -0.00021 12 4PX 0.00000 0.00006 0.00000 0.00000 0.00000 13 4PY -0.00057 0.00000 -0.00075 0.00000 -0.00001 14 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 15 5PX 0.00000 -0.00020 0.00000 0.00000 0.00000 16 5PY 0.00049 0.00000 0.00054 0.00000 0.00011 17 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 18 3 F 1S -0.00006 0.00000 0.00000 0.70646 0.70645 19 2S 0.00012 0.00000 0.00000 0.00330 0.00308 20 3S -0.00028 0.00000 0.00000 -0.00173 -0.00123 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 -0.00001 0.00000 0.00000 -0.00067 -0.00066 24 5PX 0.00000 -0.00009 0.00000 0.00000 0.00000 25 5PY 0.00000 0.00000 -0.00009 0.00000 0.00000 26 5PZ 0.00014 0.00000 0.00000 0.00062 0.00045 27 4 F 1S 0.57682 0.70646 -0.40787 0.00000 0.00005 28 2S 0.00259 0.00315 -0.00182 0.00000 0.00009 29 3S -0.00116 -0.00141 0.00081 0.00000 -0.00021 30 4PX -0.00049 -0.00055 0.00035 0.00000 -0.00001 31 4PY 0.00028 0.00035 -0.00015 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 33 5PX 0.00042 0.00035 -0.00032 0.00000 0.00010 34 5PY -0.00024 -0.00032 -0.00002 0.00000 -0.00006 35 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 36 5 F 1S 0.57682 -0.70646 -0.40787 0.00000 0.00005 37 2S 0.00259 -0.00315 -0.00182 0.00000 0.00009 38 3S -0.00116 0.00141 0.00081 0.00000 -0.00021 39 4PX 0.00049 -0.00055 -0.00035 0.00000 0.00001 40 4PY 0.00028 -0.00035 -0.00015 0.00000 0.00000 41 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 42 5PX -0.00042 0.00035 0.00032 0.00000 -0.00010 43 5PY -0.00024 0.00032 -0.00002 0.00000 -0.00006 44 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 45 6 F 1S -0.00006 0.00000 0.00000 -0.70646 0.70645 46 2S 0.00012 0.00000 0.00000 -0.00330 0.00308 47 3S -0.00028 0.00000 0.00000 0.00173 -0.00123 48 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 50 4PZ 0.00001 0.00000 0.00000 -0.00067 0.00066 51 5PX 0.00000 -0.00009 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 -0.00009 0.00000 0.00000 53 5PZ -0.00014 0.00000 0.00000 0.00062 -0.00045 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -1.26221 -1.23619 -1.23619 -1.22873 -1.21094 1 1 Sb 1S 0.07245 0.00000 0.00000 0.00000 0.00900 2 2S 0.12311 0.00000 0.00000 0.00000 0.01576 3 3PX 0.00000 0.00000 0.07400 0.00000 0.00000 4 3PY 0.00000 0.07400 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.09196 0.00000 6 4PX 0.00000 0.00000 0.00329 0.00000 0.00000 7 4PY 0.00000 0.00329 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00495 0.00000 9 2 F 1S -0.11500 -0.20289 0.00000 0.00000 0.08088 10 2S 0.25026 0.43843 0.00000 0.00000 -0.17346 11 3S 0.22594 0.41808 0.00000 0.00000 -0.17487 12 4PX 0.00000 0.00000 0.00287 0.00000 0.00000 13 4PY -0.05545 -0.08357 0.00000 0.00000 0.02772 14 4PZ 0.00000 0.00000 0.00000 0.00479 0.00000 15 5PX 0.00000 0.00000 -0.00372 0.00000 0.00000 16 5PY -0.02256 -0.03670 0.00000 0.00000 0.01797 17 5PZ 0.00000 0.00000 0.00000 -0.00146 0.00000 18 3 F 1S -0.08923 0.00000 0.00000 -0.17441 -0.14970 19 2S 0.19475 0.00000 0.00000 0.37820 0.32158 20 3S 0.17105 0.00000 0.00000 0.35310 0.31743 21 4PX 0.00000 0.00000 0.00393 0.00000 0.00000 22 4PY 0.00000 0.00393 0.00000 0.00000 0.00000 23 4PZ -0.04565 0.00000 0.00000 -0.07508 -0.05622 24 5PX 0.00000 0.00000 -0.00098 0.00000 0.00000 25 5PY 0.00000 -0.00098 0.00000 0.00000 0.00000 26 5PZ -0.01662 0.00000 0.00000 -0.02724 -0.03232 27 4 F 1S -0.11500 0.10144 -0.17570 0.00000 0.08088 28 2S 0.25026 -0.21922 0.37969 0.00000 -0.17346 29 3S 0.22594 -0.20904 0.36207 0.00000 -0.17487 30 4PX -0.04802 0.03743 -0.06196 0.00000 0.02401 31 4PY 0.02772 -0.01874 0.03743 0.00000 -0.01386 32 4PZ 0.00000 0.00000 0.00000 0.00479 0.00000 33 5PX -0.01954 0.01428 -0.02846 0.00000 0.01557 34 5PY 0.01128 -0.01197 0.01428 0.00000 -0.00899 35 5PZ 0.00000 0.00000 0.00000 -0.00146 0.00000 36 5 F 1S -0.11500 0.10144 0.17570 0.00000 0.08088 37 2S 0.25026 -0.21922 -0.37969 0.00000 -0.17346 38 3S 0.22594 -0.20904 -0.36207 0.00000 -0.17487 39 4PX 0.04802 -0.03743 -0.06196 0.00000 -0.02401 40 4PY 0.02772 -0.01874 -0.03743 0.00000 -0.01386 41 4PZ 0.00000 0.00000 0.00000 0.00479 0.00000 42 5PX 0.01954 -0.01428 -0.02846 0.00000 -0.01557 43 5PY 0.01128 -0.01197 -0.01428 0.00000 -0.00899 44 5PZ 0.00000 0.00000 0.00000 -0.00146 0.00000 45 6 F 1S -0.08923 0.00000 0.00000 0.17441 -0.14970 46 2S 0.19475 0.00000 0.00000 -0.37820 0.32158 47 3S 0.17105 0.00000 0.00000 -0.35310 0.31743 48 4PX 0.00000 0.00000 0.00393 0.00000 0.00000 49 4PY 0.00000 0.00393 0.00000 0.00000 0.00000 50 4PZ 0.04565 0.00000 0.00000 -0.07508 0.05622 51 5PX 0.00000 0.00000 -0.00098 0.00000 0.00000 52 5PY 0.00000 -0.00098 0.00000 0.00000 0.00000 53 5PZ 0.01662 0.00000 0.00000 -0.02724 0.03232 11 12 13 14 15 (A1')--O (A2")--O (E')--O (E')--O (E")--O Eigenvalues -- -0.68406 -0.55888 -0.55832 -0.55832 -0.49192 1 1 Sb 1S 0.23685 0.00000 0.00000 0.00000 0.00000 2 2S 0.49666 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.34484 0.00000 4 3PY 0.00000 0.00000 -0.34484 0.00000 0.00000 5 3PZ 0.00000 -0.35715 0.00000 0.00000 0.00000 6 4PX 0.00000 0.00000 0.00000 0.01471 0.00000 7 4PY 0.00000 0.00000 -0.01471 0.00000 0.00000 8 4PZ 0.00000 0.00940 0.00000 0.00000 0.00000 9 2 F 1S 0.04764 0.00000 -0.04637 0.00000 0.00000 10 2S -0.10443 0.00000 0.11000 0.00000 0.00000 11 3S -0.15509 0.00000 0.13329 0.00000 0.00000 12 4PX 0.00000 0.00000 0.00000 0.16913 0.00000 13 4PY -0.19506 0.00000 0.45640 0.00000 0.00000 14 4PZ 0.00000 -0.16782 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.08085 0.00000 16 5PY -0.07782 0.00000 0.18948 0.00000 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0.00000 39 4PX 0.00000 0.00000 -0.00008 0.00000 0.00000 40 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 -0.00138 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00006 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 45 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 -0.00001 0.00000 -0.00005 47 3S -0.00001 -0.00006 -0.00057 -0.00019 -0.00104 48 4PX 0.00000 0.00000 -0.00016 -0.00013 -0.00001 49 4PY 0.00000 0.00000 -0.00013 0.00001 0.00000 50 4PZ 0.00000 0.00000 -0.00062 -0.00021 -0.00021 51 5PX -0.00011 -0.00002 -0.00060 -0.00080 0.00076 52 5PY 0.00001 -0.00001 -0.00080 -0.00002 0.00025 53 5PZ -0.00021 -0.00032 -0.00389 -0.00130 -0.00145 36 37 38 39 40 36 5 F 1S 2.12734 37 2S -0.07702 0.62074 38 3S -0.05135 0.47230 0.60005 39 4PX 0.00000 0.00000 0.00000 0.91717 40 4PY 0.00000 0.00000 0.00000 0.00000 1.03522 41 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.21536 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.25167 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 0.00012 -0.00004 -0.00001 48 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 49 4PY 0.00000 0.00000 -0.00002 0.00000 0.00000 50 4PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 51 5PX 0.00000 -0.00004 -0.00076 -0.00009 -0.00011 52 5PY 0.00000 -0.00001 -0.00025 -0.00011 0.00001 53 5PZ 0.00000 -0.00002 -0.00079 -0.00062 -0.00021 41 42 43 44 45 41 4PZ 1.12304 42 5PX 0.00000 0.20987 43 5PY 0.00000 0.00000 0.25152 44 5PZ 0.27256 0.00000 0.00000 0.27200 45 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.12713 46 2S 0.00000 -0.00001 0.00000 -0.00005 -0.07685 47 3S -0.00006 -0.00057 -0.00019 -0.00104 -0.05121 48 4PX 0.00000 -0.00016 -0.00013 -0.00001 0.00000 49 4PY 0.00000 -0.00013 0.00001 0.00000 0.00000 50 4PZ 0.00000 -0.00062 -0.00021 -0.00021 0.00000 51 5PX -0.00002 -0.00060 -0.00080 0.00076 0.00000 52 5PY -0.00001 -0.00080 -0.00002 0.00025 0.00000 53 5PZ -0.00032 -0.00389 -0.00130 -0.00145 0.00000 46 47 48 49 50 46 2S 0.61915 47 3S 0.47121 0.59398 48 4PX 0.00000 0.00000 1.10756 49 4PY 0.00000 0.00000 0.00000 1.10756 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.86426 51 5PX 0.00000 0.00000 0.27319 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.27319 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.19866 51 52 53 51 5PX 0.27677 52 5PY 0.00000 0.27677 53 5PZ 0.00000 0.00000 0.19047 Gross orbital populations: 1 1 1 Sb 1S 0.36809 2 2S 0.75275 3 3PX 0.45066 4 3PY 0.45066 5 3PZ 0.48880 6 4PX 0.07461 7 4PY 0.07461 8 4PZ 0.04854 9 2 F 1S 1.99943 10 2S 1.01050 11 3S 0.96950 12 4PX 1.37388 13 4PY 1.11836 14 4PZ 1.40269 15 5PX 0.56383 16 5PY 0.45817 17 5PZ 0.55912 18 3 F 1S 1.99943 19 2S 1.00904 20 3S 0.96753 21 4PX 1.38817 22 4PY 1.38817 23 4PZ 1.12540 24 5PX 0.56472 25 5PY 0.56472 26 5PZ 0.45525 27 4 F 1S 1.99943 28 2S 1.01050 29 3S 0.96950 30 4PX 1.18224 31 4PY 1.31000 32 4PZ 1.40269 33 5PX 0.48459 34 5PY 0.53741 35 5PZ 0.55912 36 5 F 1S 1.99943 37 2S 1.01050 38 3S 0.96950 39 4PX 1.18224 40 4PY 1.31000 41 4PZ 1.40269 42 5PX 0.48459 43 5PY 0.53741 44 5PZ 0.55912 45 6 F 1S 1.99943 46 2S 1.00904 47 3S 0.96753 48 4PX 1.38817 49 4PY 1.38817 50 4PZ 1.12540 51 5PX 0.56472 52 5PY 0.56472 53 5PZ 0.45525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 1.883022 0.164563 0.166012 0.164563 0.164563 0.166012 2 F 0.164563 9.323973 -0.014623 -0.001908 -0.001908 -0.014623 3 F 0.166012 -0.014623 9.340044 -0.014623 -0.014623 0.000234 4 F 0.164563 -0.001908 -0.014623 9.323973 -0.001908 -0.014623 5 F 0.164563 -0.001908 -0.014623 -0.001908 9.323973 -0.014623 6 F 0.166012 -0.014623 0.000234 -0.014623 -0.014623 9.340044 Mulliken charges: 1 1 Sb 2.291263 2 F -0.455474 3 F -0.462421 4 F -0.455474 5 F -0.455474 6 F -0.462421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 2.291263 2 F -0.455474 3 F -0.462421 4 F -0.455474 5 F -0.455474 6 F -0.462421 Electronic spatial extent (au): = 704.8845 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= -46.1130 YY= -46.1130 ZZ= -50.6355 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5075 YY= 1.5075 ZZ= -3.0150 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -10.5275 ZZZ= 0.0000 XYY= 0.0000 XXY= 10.5275 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -231.8667 YYYY= -231.8667 ZZZZ= -313.1815 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.2889 XXZZ= -78.4588 YYZZ= -78.4588 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.054742171611D+02 E-N=-1.612553942606D+03 KE= 4.984419752784D+02 Symmetry A1 KE= 2.736661736441D+02 Symmetry A2 KE= 1.259357298359D+01 Symmetry B1 KE= 1.060570910373D+02 Symmetry B2 KE= 1.061251376133D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -24.770374 37.176523 2 (E')--O -24.770374 37.176772 3 (E')--O -24.770374 37.176772 4 (A2")--O -24.754868 37.175714 5 (A1')--O -24.754864 37.176964 6 (A1')--O -1.262211 3.445010 7 (E')--O -1.236190 3.830073 8 (E')--O -1.236190 3.830073 9 (A2")--O -1.228734 3.779213 10 (A1')--O -1.210940 3.994166 11 (A1')--O -0.684061 1.929309 12 (A2")--O -0.558879 2.583777 13 (E')--O -0.558322 2.555378 14 (E')--O -0.558322 2.555378 15 (E")--O -0.491922 2.957179 16 (E")--O -0.491922 2.957179 17 (E')--O -0.484698 3.085491 18 (E')--O -0.484698 3.085491 19 (A2')--O -0.477433 3.176169 20 (A1')--O -0.476102 3.258738 21 (A2")--O -0.471073 3.227079 22 (E')--O -0.463604 3.204662 23 (E')--O -0.463604 3.204662 24 (E")--O -0.452722 3.339607 25 (E")--O -0.452722 3.339607 26 (A1')--V -0.223898 2.894029 27 (E')--V -0.066676 1.883359 28 (E')--V -0.066676 1.883359 29 (A2")--V -0.000893 2.043510 30 (E')--V 0.252878 1.146101 31 (E')--V 0.252878 1.146101 32 (A2")--V 0.276211 1.404427 33 (E")--V 0.594907 3.422240 34 (E")--V 0.594907 3.422240 35 (E')--V 0.733310 3.464959 36 (E')--V 0.733310 3.464959 37 (A2')--V 0.753727 3.484051 38 (A1')--V 0.790519 3.391851 39 (A2")--V 0.826771 3.229897 40 (E')--V 0.838709 3.388198 41 (E')--V 0.838709 3.388198 42 (A1')--V 0.876248 3.688520 43 (E")--V 0.918165 3.576899 44 (E")--V 0.918165 3.576899 45 (E')--V 0.949347 3.525846 46 (E')--V 0.949347 3.525846 47 (A2")--V 1.075193 3.513680 48 (A1')--V 1.303472 5.083491 49 (E')--V 1.593881 5.032898 50 (E')--V 1.593881 5.032898 51 (A1')--V 1.700167 5.234050 52 (A2")--V 1.822138 5.260425 53 (A1')--V 10.241025 2.337495 Total kinetic energy from orbitals= 4.984419752784D+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: Title Card Required 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) 0.93498 -0.47969 2 Sb 1 S Ryd( 6S) 0.00000 10.03355 3 Sb 1 px Val( 5p) 0.35712 -0.15917 4 Sb 1 px Ryd( 6p) 0.00479 0.27877 5 Sb 1 py Val( 5p) 0.35712 -0.15917 6 Sb 1 py Ryd( 6p) 0.00479 0.27877 7 Sb 1 pz Val( 5p) 0.34512 -0.10855 8 Sb 1 pz Ryd( 6p) 0.00512 0.32217 9 F 2 S Cor( 1S) 2.00000 -24.57208 10 F 2 S Val( 2S) 1.96315 -1.37600 11 F 2 S Ryd( 3S) 0.00083 1.52341 12 F 2 px Val( 2p) 1.95980 -0.47719 13 F 2 px Ryd( 3p) 0.00006 0.80388 14 F 2 py Val( 2p) 1.69378 -0.49428 15 F 2 py Ryd( 3p) 0.00037 0.89717 16 F 2 pz Val( 2p) 1.97731 -0.47535 17 F 2 pz Ryd( 3p) 0.00046 0.81584 18 F 3 S Cor( 1S) 2.00000 -24.55495 19 F 3 S Val( 2S) 1.96195 -1.36359 20 F 3 S Ryd( 3S) 0.00074 1.58134 21 F 3 px Val( 2p) 1.96839 -0.46380 22 F 3 px Ryd( 3p) 0.00034 0.80373 23 F 3 py Val( 2p) 1.96839 -0.46380 24 F 3 py Ryd( 3p) 0.00034 0.80373 25 F 3 pz Val( 2p) 1.70145 -0.48197 26 F 3 pz Ryd( 3p) 0.00022 0.92013 27 F 4 S Cor( 1S) 2.00000 -24.57208 28 F 4 S Val( 2S) 1.96315 -1.37600 29 F 4 S Ryd( 3S) 0.00083 1.52341 30 F 4 px Val( 2p) 1.76029 -0.49001 31 F 4 px Ryd( 3p) 0.00029 0.87385 32 F 4 py Val( 2p) 1.89330 -0.48147 33 F 4 py Ryd( 3p) 0.00014 0.82720 34 F 4 pz Val( 2p) 1.97731 -0.47535 35 F 4 pz Ryd( 3p) 0.00046 0.81584 36 F 5 S Cor( 1S) 2.00000 -24.57208 37 F 5 S Val( 2S) 1.96315 -1.37600 38 F 5 S Ryd( 3S) 0.00083 1.52341 39 F 5 px Val( 2p) 1.76029 -0.49001 40 F 5 px Ryd( 3p) 0.00029 0.87385 41 F 5 py Val( 2p) 1.89330 -0.48147 42 F 5 py Ryd( 3p) 0.00014 0.82720 43 F 5 pz Val( 2p) 1.97731 -0.47535 44 F 5 pz Ryd( 3p) 0.00046 0.81584 45 F 6 S Cor( 1S) 2.00000 -24.55495 46 F 6 S Val( 2S) 1.96195 -1.36359 47 F 6 S Ryd( 3S) 0.00074 1.58134 48 F 6 px Val( 2p) 1.96839 -0.46380 49 F 6 px Ryd( 3p) 0.00034 0.80373 50 F 6 py Val( 2p) 1.96839 -0.46380 51 F 6 py Ryd( 3p) 0.00034 0.80373 52 F 6 pz Val( 2p) 1.70145 -0.48197 53 F 6 pz Ryd( 3p) 0.00022 0.92013 [ 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 2.99095 46.00000 1.99434 0.01471 48.00905 F 2 -0.59577 2.00000 7.59404 0.00172 9.59577 F 3 -0.60183 2.00000 7.60018 0.00165 9.60183 F 4 -0.59577 2.00000 7.59404 0.00172 9.59577 F 5 -0.59577 2.00000 7.59404 0.00172 9.59577 F 6 -0.60183 2.00000 7.60018 0.00165 9.60183 ======================================================================= * Total * 0.00000 55.99999 39.97683 0.02317 96.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 9.99999 ( 99.9999% of 10) Valence 39.97683 ( 99.9421% of 40) Natural Minimal Basis 95.97683 ( 99.9759% of 96) Natural Rydberg Basis 0.02317 ( 0.0241% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sb 1 [core]5S( 0.93)5p( 1.06)6p( 0.01) F 2 [core]2S( 1.96)2p( 5.63) F 3 [core]2S( 1.96)2p( 5.64) F 4 [core]2S( 1.96)2p( 5.63) F 5 [core]2S( 1.96)2p( 5.63) F 6 [core]2S( 1.96)2p( 5.64) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 95.10769 0.89231 5 4 0 16 1 4 0.54 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) 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 ( 0.000001) 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. 2(2) 1.90 94.83310 1.16690 5 3 0 17 2 4 0.56 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) 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. 3(3) 1.90 95.10769 0.89231 5 4 0 16 1 4 0.54 4(1) 1.80 95.10769 0.89231 5 4 0 16 1 4 0.54 5(2) 1.80 94.83310 1.16690 5 3 0 17 2 4 0.56 6(3) 1.80 95.10769 0.89231 5 4 0 16 1 4 0.54 7(1) 1.70 95.10769 0.89231 5 4 0 16 1 4 0.54 8(2) 1.70 94.83310 1.16690 5 3 0 17 2 4 0.56 9(3) 1.70 95.10769 0.89231 5 4 0 16 1 4 0.54 10(1) 1.60 93.98267 2.01733 5 0 0 20 0 4 0.56 11(2) 1.60 93.98267 2.01733 5 0 0 20 0 4 0.56 12(1) 1.50 93.98267 2.01733 5 0 0 20 0 4 0.56 13(2) 1.50 93.98267 2.01733 5 0 0 20 0 4 0.56 14(1) 1.90 95.10769 0.89231 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 39.10770 ( 97.769% of 40) ================== ============================ Total Lewis 95.10769 ( 99.071% of 96) ----------------------------------------------------- Valence non-Lewis 0.86518 ( 0.901% of 96) Rydberg non-Lewis 0.02713 ( 0.028% of 96) ================== ============================ Total non-Lewis 0.89231 ( 0.929% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95398) BD ( 1)Sb 1 - F 2 ( 16.85%) 0.4105*Sb 1 s( 28.22%)p 2.54( 71.78%) -0.5313 -0.0008 0.0000 0.0000 -0.8150 0.0490 -0.2255 0.0153 ( 83.15%) 0.9119* F 2 s( 9.28%)p 9.78( 90.72%) 0.0000 -0.3045 -0.0036 0.0000 0.0000 0.9525 0.0019 0.0000 0.0000 2. (1.95398) BD ( 1)Sb 1 - F 4 ( 16.85%) 0.4105*Sb 1 s( 28.22%)p 2.54( 71.78%) -0.5313 -0.0008 -0.7058 0.0425 0.4075 -0.0245 -0.2255 0.0153 ( 83.15%) 0.9119* F 4 s( 9.28%)p 9.78( 90.72%) 0.0000 -0.3045 -0.0036 0.8249 0.0017 -0.4762 -0.0010 0.0000 0.0000 3. (1.95398) BD ( 1)Sb 1 - F 5 ( 16.85%) 0.4105*Sb 1 s( 28.22%)p 2.54( 71.78%) 0.5313 0.0008 -0.7058 0.0425 -0.4075 0.0245 0.2255 -0.0153 ( 83.15%) 0.9119* F 5 s( 9.28%)p 9.78( 90.72%) 0.0000 0.3045 0.0036 0.8249 0.0017 0.4762 0.0010 0.0000 0.0000 4. (1.92439) BD ( 1)Sb 1 - F 6 ( 14.50%) 0.3807*Sb 1 s( 15.33%)p 5.52( 84.67%) 0.3915 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.9181 0.0622 ( 85.50%) 0.9247* F 6 s( 9.26%)p 9.80( 90.74%) 0.0000 0.3043 0.0034 0.0000 0.0000 0.0000 0.0000 0.9526 0.0017 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. (1.99382) LP ( 1) F 2 s( 90.72%)p 0.10( 9.28%) 0.0000 0.9525 0.0002 0.0000 0.0000 0.3046 -0.0005 0.0000 0.0000 11. (1.97733) 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 -0.0030 12. (1.95980) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 13. (1.99153) LP ( 1) F 3 s( 90.74%)p 0.10( 9.26%) 0.0000 0.9526 0.0003 0.0000 0.0000 0.0000 0.0000 0.3042 0.0000 14. (1.96839) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0015 0.0000 0.0000 0.0000 0.0000 15. (1.96839) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0015 0.0000 0.0000 16. (1.67189) LP ( 4) F 3 s( 9.26%)p 9.80( 90.74%) 0.0000 0.3042 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.9526 -0.0038 17. (1.99382) LP ( 1) F 4 s( 90.72%)p 0.10( 9.28%) 0.0000 0.9525 0.0002 0.2637 -0.0004 -0.1523 0.0002 0.0000 0.0000 18. (1.97733) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0030 19. (1.95980) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.0001 0.8660 0.0002 0.0000 0.0000 20. (1.99382) LP ( 1) F 5 s( 90.72%)p 0.10( 9.28%) 0.0000 0.9525 0.0002 -0.2637 0.0004 -0.1523 0.0002 0.0000 0.0000 21. (1.97733) 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 -0.0030 22. (1.95980) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 -0.0001 0.8660 0.0002 0.0000 0.0000 23. (1.99153) LP ( 1) F 6 s( 90.74%)p 0.10( 9.26%) 0.0000 0.9526 0.0003 0.0000 0.0000 0.0000 0.0000 -0.3043 0.0000 24. (1.96839) LP ( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0015 0.0000 0.0000 0.0000 0.0000 25. (1.96839) LP ( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0015 0.0000 0.0000 26. (0.00641) RY*( 1)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0600 0.9982 0.0000 0.0000 0.0000 0.0000 27. (0.00641) RY*( 2)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0600 0.9982 0.0000 0.0000 28. (0.00590) RY*( 3)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0676 -0.9977 29. (0.00001) RY*( 4)Sb 1 s(100.00%)p 0.00( 0.00%) 30. (0.00115) RY*( 1) F 2 s( 72.96%)p 0.37( 27.04%) 0.0000 -0.0005 0.8542 0.0000 0.0000 0.0020 0.5200 0.0000 0.0000 31. (0.00044) 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 0.0030 1.0000 32. (0.00006) RY*( 3) F 2 s( 0.00%)p 1.00(100.00%) 33. (0.00005) RY*( 4) F 2 s( 27.04%)p 2.70( 72.96%) 34. (0.00091) RY*( 1) F 3 s( 79.90%)p 0.25( 20.10%) 0.0000 0.0006 0.8938 0.0000 0.0000 0.0000 0.0000 -0.0026 0.4484 35. (0.00034) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 1.0000 0.0000 0.0000 36. (0.00034) RY*( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0015 1.0000 0.0000 0.0000 0.0000 0.0000 37. (0.00002) RY*( 4) F 3 s( 20.10%)p 3.97( 79.90%) 38. (0.00115) RY*( 1) F 4 s( 72.96%)p 0.37( 27.04%) 0.0000 -0.0005 0.8542 0.0017 0.4503 -0.0010 -0.2600 0.0000 0.0000 39. (0.00044) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 1.0000 40. (0.00006) RY*( 3) F 4 s( 5.28%)p17.93( 94.72%) 41. (0.00006) RY*( 4) F 4 s( 21.76%)p 3.60( 78.24%) 42. (0.00115) RY*( 1) F 5 s( 72.96%)p 0.37( 27.04%) 0.0000 -0.0005 0.8542 -0.0017 -0.4503 -0.0010 -0.2600 0.0000 0.0000 43. (0.00044) 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 0.0030 1.0000 44. (0.00006) RY*( 3) F 5 s( 5.28%)p17.93( 94.72%) 45. (0.00006) RY*( 4) F 5 s( 21.76%)p 3.60( 78.24%) 46. (0.00095) RY*( 1) F 6 s( 80.02%)p 0.25( 19.98%) 0.0000 -0.0009 0.8945 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.4470 47. (0.00034) RY*( 2) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0015 1.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00034) RY*( 3) F 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 1.0000 0.0000 0.0000 49. (0.00002) RY*( 4) F 6 s( 19.98%)p 4.00( 80.02%) 50. (0.22761) BD*( 1)Sb 1 - F 2 ( 83.15%) 0.9119*Sb 1 s( 28.22%)p 2.54( 71.78%) -0.5313 -0.0008 0.0000 0.0000 -0.8150 0.0490 -0.2255 0.0153 ( 16.85%) -0.4105* F 2 s( 9.28%)p 9.78( 90.72%) 0.0000 -0.3045 -0.0036 0.0000 0.0000 0.9525 0.0019 0.0000 0.0000 51. (0.22761) BD*( 1)Sb 1 - F 4 ( 83.15%) 0.9119*Sb 1 s( 28.22%)p 2.54( 71.78%) -0.5313 -0.0008 -0.7058 0.0425 0.4075 -0.0245 -0.2255 0.0153 ( 16.85%) -0.4105* F 4 s( 9.28%)p 9.78( 90.72%) 0.0000 -0.3045 -0.0036 0.8249 0.0017 -0.4762 -0.0010 0.0000 0.0000 52. (0.22761) BD*( 1)Sb 1 - F 5 ( 83.15%) 0.9119*Sb 1 s( 28.22%)p 2.54( 71.78%) 0.5313 0.0008 -0.7058 0.0425 -0.4075 0.0245 0.2255 -0.0153 ( 16.85%) -0.4105* F 5 s( 9.28%)p 9.78( 90.72%) 0.0000 0.3045 0.0036 0.8249 0.0017 0.4762 0.0010 0.0000 0.0000 53. (0.18234) BD*( 1)Sb 1 - F 6 ( 85.50%) 0.9247*Sb 1 s( 15.33%)p 5.52( 84.67%) 0.3915 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.9181 0.0622 ( 14.50%) -0.3807* F 6 s( 9.26%)p 9.80( 90.74%) 0.0000 0.3043 0.0034 0.0000 0.0000 0.0000 0.0000 0.9526 0.0017 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 74.7 90.0 15.3 -- -- -- 2. BD ( 1)Sb 1 - F 4 90.0 330.0 74.7 330.0 15.3 -- -- -- 3. BD ( 1)Sb 1 - F 5 90.0 210.0 74.7 210.0 15.3 -- -- -- 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 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 21. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 24. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 25. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 50. BD*( 1)Sb 1 - F 2 90.0 90.0 74.7 90.0 15.3 -- -- -- 51. BD*( 1)Sb 1 - F 4 90.0 330.0 74.7 330.0 15.3 -- -- -- 52. BD*( 1)Sb 1 - F 5 90.0 210.0 74.7 210.0 15.3 -- -- -- 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 0.62 10.77 0.074 1. BD ( 1)Sb 1 - F 2 / 50. BD*( 1)Sb 1 - F 2 0.83 0.62 0.021 1. BD ( 1)Sb 1 - F 2 / 51. BD*( 1)Sb 1 - F 4 2.78 0.62 0.039 1. BD ( 1)Sb 1 - F 2 / 52. BD*( 1)Sb 1 - F 5 2.78 0.62 0.039 1. BD ( 1)Sb 1 - F 2 / 53. BD*( 1)Sb 1 - F 6 10.51 0.69 0.079 2. BD ( 1)Sb 1 - F 4 / 29. RY*( 4)Sb 1 0.62 10.77 0.074 2. BD ( 1)Sb 1 - F 4 / 50. BD*( 1)Sb 1 - F 2 2.78 0.62 0.039 2. BD ( 1)Sb 1 - F 4 / 51. BD*( 1)Sb 1 - F 4 0.83 0.62 0.021 2. BD ( 1)Sb 1 - F 4 / 52. BD*( 1)Sb 1 - F 5 2.78 0.62 0.039 2. BD ( 1)Sb 1 - F 4 / 53. BD*( 1)Sb 1 - F 6 10.51 0.69 0.079 3. BD ( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 0.62 10.77 0.074 3. BD ( 1)Sb 1 - F 5 / 50. BD*( 1)Sb 1 - F 2 2.78 0.62 0.039 3. BD ( 1)Sb 1 - F 5 / 51. BD*( 1)Sb 1 - F 4 2.78 0.62 0.039 3. BD ( 1)Sb 1 - F 5 / 52. BD*( 1)Sb 1 - F 5 0.83 0.62 0.021 3. BD ( 1)Sb 1 - F 5 / 53. BD*( 1)Sb 1 - F 6 10.51 0.69 0.079 4. BD ( 1)Sb 1 - F 6 / 28. RY*( 3)Sb 1 0.61 1.02 0.023 4. BD ( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 1.61 10.74 0.120 4. BD ( 1)Sb 1 - F 6 / 50. BD*( 1)Sb 1 - F 2 5.44 0.59 0.053 4. BD ( 1)Sb 1 - F 6 / 51. BD*( 1)Sb 1 - F 4 5.44 0.59 0.053 4. BD ( 1)Sb 1 - F 6 / 52. BD*( 1)Sb 1 - F 5 5.44 0.59 0.053 4. BD ( 1)Sb 1 - F 6 / 53. BD*( 1)Sb 1 - F 6 0.62 0.67 0.019 10. LP ( 1) F 2 / 27. RY*( 2)Sb 1 1.06 1.52 0.036 10. LP ( 1) F 2 / 53. BD*( 1)Sb 1 - F 6 0.83 1.21 0.030 11. LP ( 2) F 2 / 53. BD*( 1)Sb 1 - F 6 5.98 0.43 0.047 12. LP ( 3) F 2 / 51. BD*( 1)Sb 1 - F 4 5.47 0.36 0.041 12. LP ( 3) F 2 / 52. BD*( 1)Sb 1 - F 5 5.47 0.36 0.041 17. LP ( 1) F 4 / 26. RY*( 1)Sb 1 0.79 1.52 0.031 17. LP ( 1) F 4 / 53. BD*( 1)Sb 1 - F 6 0.83 1.21 0.030 18. LP ( 2) F 4 / 53. BD*( 1)Sb 1 - F 6 5.98 0.43 0.047 19. LP ( 3) F 4 / 50. BD*( 1)Sb 1 - F 2 5.47 0.36 0.041 19. LP ( 3) F 4 / 52. BD*( 1)Sb 1 - F 5 5.47 0.36 0.041 20. LP ( 1) F 5 / 26. RY*( 1)Sb 1 0.79 1.52 0.031 20. LP ( 1) F 5 / 53. BD*( 1)Sb 1 - F 6 0.83 1.21 0.030 21. LP ( 2) F 5 / 53. BD*( 1)Sb 1 - F 6 5.98 0.43 0.047 22. LP ( 3) F 5 / 50. BD*( 1)Sb 1 - F 2 5.47 0.36 0.041 22. LP ( 3) F 5 / 51. BD*( 1)Sb 1 - F 4 5.47 0.36 0.041 23. LP ( 1) F 6 / 28. RY*( 3)Sb 1 1.15 1.55 0.038 23. LP ( 1) F 6 / 53. BD*( 1)Sb 1 - F 6 0.99 1.20 0.032 24. LP ( 2) F 6 / 51. BD*( 1)Sb 1 - F 4 4.19 0.34 0.036 24. LP ( 2) F 6 / 52. BD*( 1)Sb 1 - F 5 4.19 0.34 0.036 25. LP ( 3) F 6 / 50. BD*( 1)Sb 1 - F 2 5.59 0.34 0.041 25. LP ( 3) F 6 / 51. BD*( 1)Sb 1 - F 4 1.40 0.34 0.021 25. LP ( 3) F 6 / 52. BD*( 1)Sb 1 - F 5 1.40 0.34 0.021 50. BD*( 1)Sb 1 - F 2 / 27. RY*( 2)Sb 1 2.80 0.39 0.086 50. BD*( 1)Sb 1 - F 2 / 29. RY*( 4)Sb 1 1.57 10.15 0.334 50. BD*( 1)Sb 1 - F 2 / 30. RY*( 1) F 2 1.44 1.56 0.125 50. BD*( 1)Sb 1 - F 2 / 53. BD*( 1)Sb 1 - F 6 3.11 0.07 0.030 51. BD*( 1)Sb 1 - F 4 / 26. RY*( 1)Sb 1 2.10 0.39 0.074 51. BD*( 1)Sb 1 - F 4 / 27. RY*( 2)Sb 1 0.70 0.39 0.043 51. BD*( 1)Sb 1 - F 4 / 29. RY*( 4)Sb 1 1.57 10.15 0.334 51. BD*( 1)Sb 1 - F 4 / 38. RY*( 1) F 4 1.44 1.56 0.125 51. BD*( 1)Sb 1 - F 4 / 53. BD*( 1)Sb 1 - F 6 3.11 0.07 0.030 52. BD*( 1)Sb 1 - F 5 / 26. RY*( 1)Sb 1 2.10 0.39 0.074 52. BD*( 1)Sb 1 - F 5 / 27. RY*( 2)Sb 1 0.70 0.39 0.043 52. BD*( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 1.57 10.15 0.334 52. BD*( 1)Sb 1 - F 5 / 42. RY*( 1) F 5 1.44 1.56 0.125 52. BD*( 1)Sb 1 - F 5 / 53. BD*( 1)Sb 1 - F 6 3.11 0.07 0.030 53. BD*( 1)Sb 1 - F 6 / 28. RY*( 3)Sb 1 3.45 0.35 0.102 53. BD*( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 0.69 10.08 0.246 53. BD*( 1)Sb 1 - F 6 / 46. RY*( 1) F 6 1.15 1.59 0.126 from unit 1 to unit 2 1. BD ( 1)Sb 1 - F 2 / 34. RY*( 1) F 3 0.30 2.28 0.024 1. BD ( 1)Sb 1 - F 2 / 35. RY*( 2) F 3 0.09 1.54 0.011 2. BD ( 1)Sb 1 - F 4 / 34. RY*( 1) F 3 0.30 2.28 0.024 2. BD ( 1)Sb 1 - F 4 / 36. RY*( 3) F 3 0.07 1.54 0.009 3. BD ( 1)Sb 1 - F 5 / 34. RY*( 1) F 3 0.30 2.28 0.024 3. BD ( 1)Sb 1 - F 5 / 36. RY*( 3) F 3 0.07 1.54 0.009 4. BD ( 1)Sb 1 - F 6 / 34. RY*( 1) F 3 0.33 2.26 0.025 4. BD ( 1)Sb 1 - F 6 / 37. RY*( 4) F 3 0.09 1.67 0.011 11. LP ( 2) F 2 / 35. RY*( 2) F 3 0.07 1.28 0.009 18. LP ( 2) F 4 / 36. RY*( 3) F 3 0.05 1.28 0.008 21. LP ( 2) F 5 / 36. RY*( 3) F 3 0.05 1.28 0.008 50. BD*( 1)Sb 1 - F 2 / 34. RY*( 1) F 3 0.23 1.66 0.051 50. BD*( 1)Sb 1 - F 2 / 37. RY*( 4) F 3 0.12 1.08 0.030 51. BD*( 1)Sb 1 - F 4 / 34. RY*( 1) F 3 0.23 1.66 0.051 51. BD*( 1)Sb 1 - F 4 / 37. RY*( 4) F 3 0.12 1.08 0.030 52. BD*( 1)Sb 1 - F 5 / 34. RY*( 1) F 3 0.23 1.66 0.051 52. BD*( 1)Sb 1 - F 5 / 37. RY*( 4) F 3 0.12 1.08 0.030 53. BD*( 1)Sb 1 - F 6 / 34. RY*( 1) F 3 0.29 1.59 0.063 from unit 2 to unit 1 6. CR ( 1) F 3 / 28. RY*( 3)Sb 1 0.21 24.86 0.065 6. CR ( 1) F 3 / 50. BD*( 1)Sb 1 - F 2 0.86 24.44 0.138 6. CR ( 1) F 3 / 51. BD*( 1)Sb 1 - F 4 0.86 24.44 0.138 6. CR ( 1) F 3 / 52. BD*( 1)Sb 1 - F 5 0.86 24.44 0.138 6. CR ( 1) F 3 / 53. BD*( 1)Sb 1 - F 6 1.51 24.51 0.180 13. LP ( 1) F 3 / 28. RY*( 3)Sb 1 1.16 1.55 0.038 13. LP ( 1) F 3 / 50. BD*( 1)Sb 1 - F 2 4.67 1.12 0.069 13. LP ( 1) F 3 / 51. BD*( 1)Sb 1 - F 4 4.67 1.12 0.069 13. LP ( 1) F 3 / 52. BD*( 1)Sb 1 - F 5 4.67 1.12 0.069 13. LP ( 1) F 3 / 53. BD*( 1)Sb 1 - F 6 9.73 1.20 0.101 14. LP ( 2) F 3 / 39. RY*( 2) F 4 0.06 1.28 0.008 14. LP ( 2) F 3 / 43. RY*( 2) F 5 0.06 1.28 0.008 14. LP ( 2) F 3 / 51. BD*( 1)Sb 1 - F 4 4.19 0.34 0.036 14. LP ( 2) F 3 / 52. BD*( 1)Sb 1 - F 5 4.19 0.34 0.036 15. LP ( 3) F 3 / 31. RY*( 2) F 2 0.09 1.28 0.009 15. LP ( 3) F 3 / 50. BD*( 1)Sb 1 - F 2 5.59 0.34 0.041 15. LP ( 3) F 3 / 51. BD*( 1)Sb 1 - F 4 1.40 0.34 0.021 15. LP ( 3) F 3 / 52. BD*( 1)Sb 1 - F 5 1.40 0.34 0.021 16. LP ( 4) F 3 / 28. RY*( 3)Sb 1 0.46 0.91 0.020 16. LP ( 4) F 3 / 29. RY*( 4)Sb 1 4.07 10.64 0.203 16. LP ( 4) F 3 / 33. RY*( 4) F 2 0.08 1.58 0.011 16. LP ( 4) F 3 / 41. RY*( 4) F 4 0.06 1.55 0.010 16. LP ( 4) F 3 / 45. RY*( 4) F 5 0.06 1.55 0.010 16. LP ( 4) F 3 / 50. BD*( 1)Sb 1 - F 2 35.93 0.48 0.121 16. LP ( 4) F 3 / 51. BD*( 1)Sb 1 - F 4 35.93 0.48 0.121 16. LP ( 4) F 3 / 52. BD*( 1)Sb 1 - F 5 35.93 0.48 0.121 16. LP ( 4) F 3 / 53. BD*( 1)Sb 1 - F 6 27.79 0.56 0.115 within unit 2 16. LP ( 4) F 3 / 34. RY*( 1) F 3 0.73 2.15 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4Sb) 1. BD ( 1)Sb 1 - F 2 1.95398 -0.73473 53(g),51(g),52(g),50(g) 29(g),34(r),35(r) 2. BD ( 1)Sb 1 - F 4 1.95398 -0.73473 53(g),50(g),52(g),51(g) 29(g),34(r),36(r) 3. BD ( 1)Sb 1 - F 5 1.95398 -0.73473 53(g),50(g),51(g),52(g) 29(g),34(r),36(r) 4. BD ( 1)Sb 1 - F 6 1.92439 -0.71211 50(g),51(g),52(g),29(g) 53(g),28(g),34(r),37(r) 5. CR ( 1) F 2 2.00000 -24.57210 7. CR ( 1) F 4 2.00000 -24.57210 8. CR ( 1) F 5 2.00000 -24.57210 9. CR ( 1) F 6 2.00000 -24.55495 10. LP ( 1) F 2 1.99382 -1.25472 27(v),53(v) 11. LP ( 2) F 2 1.97733 -0.47537 53(v),35(r) 12. LP ( 3) F 2 1.95980 -0.47719 51(v),52(v) 17. LP ( 1) F 4 1.99382 -1.25472 53(v),26(v) 18. LP ( 2) F 4 1.97733 -0.47537 53(v),36(r) 19. LP ( 3) F 4 1.95980 -0.47719 50(v),52(v) 20. LP ( 1) F 5 1.99382 -1.25472 53(v),26(v) 21. LP ( 2) F 5 1.97733 -0.47537 53(v),36(r) 22. LP ( 3) F 5 1.95980 -0.47719 50(v),51(v) 23. LP ( 1) F 6 1.99153 -1.24299 28(v),53(g) 24. LP ( 2) F 6 1.96839 -0.46380 51(v),52(v) 25. LP ( 3) F 6 1.96839 -0.46380 50(v),51(v),52(v) 26. RY*( 1)Sb 1 0.00641 0.26776 27. RY*( 2)Sb 1 0.00641 0.26776 28. RY*( 3)Sb 1 0.00590 0.30912 29. RY*( 4)Sb 1 0.00001 10.03258 30. RY*( 1) F 2 0.00115 1.44295 31. RY*( 2) F 2 0.00044 0.81587 32. RY*( 3) F 2 0.00006 0.80388 33. RY*( 4) F 2 0.00005 0.97727 38. RY*( 1) F 4 0.00115 1.44295 39. RY*( 2) F 4 0.00044 0.81587 40. RY*( 3) F 4 0.00006 0.83776 41. RY*( 4) F 4 0.00006 0.94338 42. RY*( 1) F 5 0.00115 1.44295 43. RY*( 2) F 5 0.00044 0.81587 44. RY*( 3) F 5 0.00006 0.83776 45. RY*( 4) F 5 0.00006 0.94338 46. RY*( 1) F 6 0.00095 1.54484 47. RY*( 2) F 6 0.00034 0.80373 48. RY*( 3) F 6 0.00034 0.80373 49. RY*( 4) F 6 0.00002 0.95629 50. BD*( 1)Sb 1 - F 2 0.22761 -0.11906 52(g),51(g),27(g),53(g) 29(g),30(g),34(r),37(r) 51. BD*( 1)Sb 1 - F 4 0.22761 -0.11906 52(g),50(g),26(g),53(g) 29(g),38(g),27(g),34(r) 37(r) 52. BD*( 1)Sb 1 - F 5 0.22761 -0.11906 50(g),51(g),26(g),53(g) 29(g),42(g),27(g),34(r) 37(r) 53. BD*( 1)Sb 1 - F 6 0.18234 -0.04480 28(g),50(g),51(g),52(g) 46(g),29(g),34(r) ------------------------------- Total Lewis 85.50748 ( 98.9691%) Valence non-Lewis 0.86518 ( 1.0014%) Rydberg non-Lewis 0.02552 ( 0.0295%) ------------------------------- Total unit 1 86.39817 (100.0000%) Charge unit 1 0.60183 Molecular unit 2 (F) 6. CR ( 1) F 3 2.00000 -24.55495 53(r),50(r),51(r),52(r) 28(r) 13. LP ( 1) F 3 1.99153 -1.24303 53(r),50(r),51(r),52(r) 28(r) 14. LP ( 2) F 3 1.96839 -0.46380 51(r),52(r),39(r),43(r) 15. LP ( 3) F 3 1.96839 -0.46380 50(r),51(r),52(r),31(r) 16. LP ( 4) F 3 1.67189 -0.60262 50(r),51(r),52(r),53(r) 29(r),34(g),28(r),33(r) 41(r),45(r) 34. RY*( 1) F 3 0.00091 1.54468 35. RY*( 2) F 3 0.00034 0.80373 36. RY*( 3) F 3 0.00034 0.80373 37. RY*( 4) F 3 0.00002 0.95689 ------------------------------- Total Lewis 9.60021 ( 99.9832%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00161 ( 0.0168%) ------------------------------- Total unit 2 9.60183 (100.0000%) Charge unit 2 -0.60183 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 3463 LenC2= 426 LenP2D= 2253. 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 0.000000000 -0.014869985 0.000000000 3 9 0.000000000 0.000000000 -0.008759184 4 9 -0.012877785 0.007434992 0.000000000 5 9 0.012877785 0.007434993 0.000000000 6 9 0.000000000 0.000000000 0.008759184 ------------------------------------------------------------------- Cartesian Forces: Max 0.014869985 RMS 0.006736286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014869985 RMS 0.005959267 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 --- 0.05505 0.07570 0.10060 0.12615 0.12615 Eigenvalues --- 0.17718 0.21583 0.21850 0.21850 0.21850 Eigenvalues --- 0.22025 0.22025 RFO step: Lambda=-3.67108103D-03 EMin= 5.50525878D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02678399 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.05D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64956 -0.01487 0.00000 -0.06693 -0.06693 3.58263 R2 3.64425 -0.00876 0.00000 -0.03912 -0.03912 3.60513 R3 3.64956 -0.01487 0.00000 -0.06693 -0.06693 3.58263 R4 3.64956 -0.01487 0.00000 -0.06693 -0.06693 3.58263 R5 3.64425 -0.00876 0.00000 -0.03912 -0.03912 3.60513 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.014870 0.000450 NO RMS Force 0.005959 0.000300 NO Maximum Displacement 0.066931 0.001800 NO RMS Displacement 0.026784 0.001200 NO Predicted change in Energy=-1.865827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 1.895844 0.000000 3 9 0 0.000000 0.000000 1.907755 4 9 0 1.641849 -0.947922 0.000000 5 9 0 -1.641849 -0.947922 0.000000 6 9 0 0.000000 0.000000 -1.907755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.895844 0.000000 3 F 1.907755 2.689564 0.000000 4 F 1.895844 3.283698 2.689564 0.000000 5 F 1.895844 3.283698 2.689564 3.283698 0.000000 6 F 1.907755 2.689564 3.815509 2.689564 2.689564 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 1.895844 0.000000 3 9 0 0.000000 0.000000 1.907755 4 9 0 1.641849 -0.947922 0.000000 5 9 0 -1.641849 -0.947922 0.000000 6 9 0 0.000000 0.000000 -1.907755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4670254 2.0994718 2.0994718 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 208.6618806014 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= 8.47D-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: "\\icnas3.cc.ic.ac.uk\maa218\downloads\Molecular Modeling\Molecular Modeling 2\SbF5\SbF5Lan.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') (A2") (E') (E') (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) 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. 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) = -504.720727520 A.U. after 11 cycles NFock= 11 Conv=0.53D-09 -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 0.000000000 0.000374982 0.000000000 3 9 0.000000000 0.000000000 0.000458976 4 9 0.000324744 -0.000187491 0.000000000 5 9 -0.000324744 -0.000187491 0.000000000 6 9 0.000000000 0.000000000 -0.000458976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458976 RMS 0.000216430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458976 RMS 0.000191465 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-03 DEPred=-1.87D-03 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D-01 3.8535D-01 Trust test= 9.80D-01 RLast= 1.28D-01 DXMaxT set to 3.85D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05505 0.07570 0.10060 0.12615 0.12615 Eigenvalues --- 0.17718 0.21583 0.21850 0.21850 0.21904 Eigenvalues --- 0.22025 0.23015 RFO step: Lambda=-3.96615394D-07 EMin= 5.50525878D-02 Quartic linear search produced a step of -0.02732. Iteration 1 RMS(Cart)= 0.00078011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.69D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58263 0.00037 0.00183 -0.00034 0.00149 3.58411 R2 3.60513 0.00046 0.00107 0.00085 0.00192 3.60705 R3 3.58263 0.00037 0.00183 -0.00034 0.00149 3.58411 R4 3.58263 0.00037 0.00183 -0.00034 0.00149 3.58411 R5 3.60513 0.00046 0.00107 0.00085 0.00192 3.60705 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.001920 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-1.823775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 1.896630 0.000000 3 9 0 0.000000 0.000000 1.908771 4 9 0 1.642530 -0.948315 0.000000 5 9 0 -1.642530 -0.948315 0.000000 6 9 0 0.000000 0.000000 -1.908771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.896630 0.000000 3 F 1.908771 2.690839 0.000000 4 F 1.896630 3.285060 2.690839 0.000000 5 F 1.896630 3.285060 2.690839 3.285060 0.000000 6 F 1.908771 2.690839 3.817542 2.690839 2.690839 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 1.896630 0.000000 3 9 0 0.000000 0.000000 1.908771 4 9 0 1.642530 -0.948315 0.000000 5 9 0 -1.642530 -0.948315 0.000000 6 9 0 0.000000 0.000000 -1.908771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4649807 2.0974474 2.0974474 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 208.5654488849 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: "\\icnas3.cc.ic.ac.uk\maa218\downloads\Molecular Modeling\Molecular Modeling 2\SbF5\SbF5Lan.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. 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. SCF Done: E(RB3LYP) = -504.720729224 A.U. after 7 cycles NFock= 7 Conv=0.91D-09 -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 0.000000000 0.000002629 0.000000000 3 9 0.000000000 0.000000000 -0.000008905 4 9 0.000002277 -0.000001315 0.000000000 5 9 -0.000002277 -0.000001315 0.000000000 6 9 0.000000000 0.000000000 0.000008905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008905 RMS 0.000003156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008905 RMS 0.000002792 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.70D-06 DEPred=-1.82D-06 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-03 DXNew= 6.4809D-01 1.1224D-02 Trust test= 9.35D-01 RLast= 3.74D-03 DXMaxT set to 3.85D-01 ITU= 1 1 0 Eigenvalues --- 0.05505 0.07570 0.10060 0.12615 0.12615 Eigenvalues --- 0.17718 0.21583 0.21850 0.21850 0.21872 Eigenvalues --- 0.22025 0.24738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99350 0.00650 Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.63D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58411 0.00000 -0.00001 0.00002 0.00001 3.58412 R2 3.60705 -0.00001 -0.00001 -0.00003 -0.00004 3.60701 R3 3.58411 0.00000 -0.00001 0.00002 0.00001 3.58412 R4 3.58411 0.00000 -0.00001 0.00002 0.00001 3.58412 R5 3.60705 -0.00001 -0.00001 -0.00003 -0.00004 3.60701 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-4.045721D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8966 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9088 -DE/DX = 0.0 ! ! R3 R(1,4) 1.8966 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8966 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9088 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 120.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 120.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 1.896630 0.000000 3 9 0 0.000000 0.000000 1.908771 4 9 0 1.642530 -0.948315 0.000000 5 9 0 -1.642530 -0.948315 0.000000 6 9 0 0.000000 0.000000 -1.908771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.896630 0.000000 3 F 1.908771 2.690839 0.000000 4 F 1.896630 3.285060 2.690839 0.000000 5 F 1.896630 3.285060 2.690839 3.285060 0.000000 6 F 1.908771 2.690839 3.817542 2.690839 2.690839 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 1.896630 0.000000 3 9 0 0.000000 0.000000 1.908771 4 9 0 1.642530 -0.948315 0.000000 5 9 0 -1.642530 -0.948315 0.000000 6 9 0 0.000000 0.000000 -1.908771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4649807 2.0974474 2.0974474 ********************************************************************** 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 -- -24.77129 -24.77129 -24.77129 -24.75247 -24.75247 Alpha occ. eigenvalues -- -1.27222 -1.24426 -1.24426 -1.23161 -1.21301 Alpha occ. eigenvalues -- -0.68441 -0.56399 -0.56399 -0.56235 -0.49677 Alpha occ. eigenvalues -- -0.49677 -0.48975 -0.48975 -0.48219 -0.47723 Alpha occ. eigenvalues -- -0.47416 -0.46456 -0.46456 -0.45338 -0.45338 Alpha virt. eigenvalues -- -0.21077 -0.05492 -0.05492 0.01027 0.25799 Alpha virt. eigenvalues -- 0.25799 0.28066 0.59176 0.59176 0.73408 Alpha virt. eigenvalues -- 0.73408 0.75563 0.77796 0.82688 0.83608 Alpha virt. eigenvalues -- 0.83608 0.87962 0.92556 0.92556 0.95884 Alpha virt. eigenvalues -- 0.95884 1.08808 1.31649 1.60563 1.60563 Alpha virt. eigenvalues -- 1.73795 1.83399 10.25249 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -24.77129 -24.77129 -24.77129 -24.75247 -24.75247 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 0.57682 0.81574 0.00000 0.00000 0.00004 10 2S 0.00263 0.00367 0.00000 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 0.70645 0.70645 19 2S 0.00012 0.00000 0.00000 0.00332 0.00310 20 3S -0.00031 0.00000 0.00000 -0.00177 -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 0.57682 -0.40787 0.70645 0.00000 0.00004 28 2S 0.00263 -0.00183 0.00317 0.00000 0.00009 29 3S -0.00122 0.00083 -0.00144 0.00000 -0.00023 30 4PX -0.00052 0.00037 -0.00058 0.00000 -0.00001 31 4PY 0.00030 -0.00015 0.00037 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 33 5PX 0.00045 -0.00034 0.00037 0.00000 0.00010 34 5PY -0.00026 -0.00002 -0.00034 0.00000 -0.00006 35 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 36 5 F 1S 0.57682 -0.40787 -0.70645 0.00000 0.00004 37 2S 0.00263 -0.00183 -0.00317 0.00000 0.00009 38 3S -0.00122 0.00083 0.00144 0.00000 -0.00023 39 4PX 0.00052 -0.00037 -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 -0.00045 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 -0.00005 0.00000 0.00000 -0.70645 0.70645 46 2S 0.00012 0.00000 0.00000 -0.00332 0.00310 47 3S -0.00031 0.00000 0.00000 0.00177 -0.00125 48 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.00068 0.00068 51 5PX 0.00000 0.00000 -0.00009 0.00000 0.00000 52 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 53 5PZ -0.00014 0.00000 0.00000 0.00064 -0.00047 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -1.27222 -1.24426 -1.24426 -1.23161 -1.21301 1 1 Sb 1S 0.07551 0.00000 0.00000 0.00000 0.01139 2 2S 0.12343 0.00000 0.00000 0.00000 0.02075 3 3PX 0.00000 0.00000 0.07846 0.00000 0.00000 4 3PY 0.00000 0.07846 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.09576 0.00000 6 4PX 0.00000 0.00000 0.00165 0.00000 0.00000 7 4PY 0.00000 0.00165 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00402 0.00000 9 2 F 1S -0.11722 -0.20242 0.00000 0.00000 0.07657 10 2S 0.25472 0.43706 0.00000 0.00000 -0.16387 11 3S 0.23003 0.41644 0.00000 0.00000 -0.16691 12 4PX 0.00000 0.00000 0.00321 0.00000 0.00000 13 4PY -0.05984 -0.08859 0.00000 0.00000 0.02706 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 -0.02464 -0.03751 0.00000 0.00000 0.01778 17 5PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 18 3 F 1S -0.08299 0.00000 0.00000 -0.17405 -0.15292 19 2S 0.18118 0.00000 0.00000 0.37712 0.32840 20 3S 0.15726 0.00000 0.00000 0.35182 0.32380 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 -0.04514 0.00000 0.00000 -0.07784 -0.05971 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 -0.01602 0.00000 0.00000 -0.02754 -0.03351 27 4 F 1S -0.11722 0.10121 -0.17531 0.00000 0.07657 28 2S 0.25472 -0.21853 0.37851 0.00000 -0.16387 29 3S 0.23003 -0.20822 0.36065 0.00000 -0.16691 30 4PX -0.05182 0.03975 -0.06564 0.00000 0.02343 31 4PY 0.02992 -0.01974 0.03975 0.00000 -0.01353 32 4PZ 0.00000 0.00000 0.00000 0.00540 0.00000 33 5PX -0.02134 0.01462 -0.02907 0.00000 0.01540 34 5PY 0.01232 -0.01218 0.01462 0.00000 -0.00889 35 5PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 36 5 F 1S -0.11722 0.10121 0.17531 0.00000 0.07657 37 2S 0.25472 -0.21853 -0.37851 0.00000 -0.16387 38 3S 0.23003 -0.20822 -0.36065 0.00000 -0.16691 39 4PX 0.05182 -0.03975 -0.06564 0.00000 -0.02343 40 4PY 0.02992 -0.01974 -0.03975 0.00000 -0.01353 41 4PZ 0.00000 0.00000 0.00000 0.00540 0.00000 42 5PX 0.02134 -0.01462 -0.02907 0.00000 -0.01540 43 5PY 0.01232 -0.01218 -0.01462 0.00000 -0.00889 44 5PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 45 6 F 1S -0.08299 0.00000 0.00000 0.17405 -0.15292 46 2S 0.18118 0.00000 0.00000 -0.37712 0.32840 47 3S 0.15726 0.00000 0.00000 -0.35182 0.32380 48 4PX 0.00000 0.00000 0.00430 0.00000 0.00000 49 4PY 0.00000 0.00430 0.00000 0.00000 0.00000 50 4PZ 0.04514 0.00000 0.00000 -0.07784 0.05971 51 5PX 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.08200 0.00000 18 3 F 1S 0.04814 0.00000 0.00000 -0.04561 0.00000 19 2S -0.10317 0.00000 0.00000 0.10770 0.00000 20 3S -0.16029 0.00000 0.00000 0.13113 0.00000 21 4PX 0.00000 0.00000 0.14885 0.00000 0.28463 22 4PY 0.00000 -0.14885 0.00000 0.00000 0.00000 23 4PZ -0.18047 0.00000 0.00000 0.38719 0.00000 24 5PX 0.00000 0.00000 0.06633 0.00000 0.16138 25 5PY 0.00000 -0.06633 0.00000 0.00000 0.00000 26 5PZ -0.06854 0.00000 0.00000 0.15171 0.00000 27 4 F 1S 0.04936 0.02398 0.04153 0.00000 0.00000 28 2S -0.10852 -0.05640 -0.09769 0.00000 0.00000 29 3S -0.15977 -0.07035 -0.12185 0.00000 0.00000 30 4PX -0.17555 -0.27479 -0.29764 0.00000 0.00000 31 4PY 0.10136 -0.01967 0.27479 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.18048 0.42703 33 5PX -0.07139 -0.11717 -0.11764 0.00000 0.00000 34 5PY 0.04122 -0.01766 0.11717 0.00000 0.00000 35 5PZ 0.00000 0.00000 0.00000 -0.08200 0.22735 36 5 F 1S 0.04936 0.02398 -0.04153 0.00000 0.00000 37 2S -0.10852 -0.05640 0.09769 0.00000 0.00000 38 3S -0.15977 -0.07035 0.12185 0.00000 0.00000 39 4PX 0.17555 0.27479 -0.29764 0.00000 0.00000 40 4PY 0.10136 -0.01967 -0.27479 0.00000 0.00000 41 4PZ 0.00000 0.00000 0.00000 -0.18048 -0.42703 42 5PX 0.07139 0.11717 -0.11764 0.00000 0.00000 43 5PY 0.04122 -0.01766 -0.11717 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 -0.08200 -0.22735 45 6 F 1S 0.04814 0.00000 0.00000 0.04561 0.00000 46 2S -0.10317 0.00000 0.00000 -0.10770 0.00000 47 3S -0.16029 0.00000 0.00000 -0.13113 0.00000 48 4PX 0.00000 0.00000 0.14885 0.00000 -0.28463 49 4PY 0.00000 -0.14885 0.00000 0.00000 0.00000 50 4PZ 0.18047 0.00000 0.00000 0.38719 0.00000 51 5PX 0.00000 0.00000 0.06633 0.00000 -0.16138 52 5PY 0.00000 -0.06633 0.00000 0.00000 0.00000 53 5PZ 0.06854 0.00000 0.00000 0.15171 0.00000 16 17 18 19 20 (E")--O (E')--O (E')--O (A2')--O (A1')--O Eigenvalues -- -0.49677 -0.48975 -0.48975 -0.48219 -0.47723 1 1 Sb 1S 0.00000 0.00000 0.00000 0.00000 -0.01125 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03126 3 3PX 0.00000 0.00000 0.00481 0.00000 0.00000 4 3PY 0.00000 0.00481 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00000 0.00000 0.10163 0.00000 0.00000 7 4PY 0.00000 0.10163 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 2 F 1S 0.00000 -0.00881 0.00000 0.00000 0.00911 10 2S 0.00000 0.03956 0.00000 0.00000 -0.02892 11 3S 0.00000 -0.03737 0.00000 0.00000 -0.00134 12 4PX 0.00000 0.00000 0.54539 0.43651 0.00000 13 4PY 0.00000 0.25858 0.00000 0.00000 -0.27404 14 4PZ 0.49309 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.26848 0.22140 0.00000 16 5PY 0.00000 0.14640 0.00000 0.00000 -0.14597 17 5PZ 0.26252 0.00000 0.00000 0.00000 0.00000 18 3 F 1S 0.00000 0.00000 0.00000 0.00000 -0.01890 19 2S 0.00000 0.00000 0.00000 0.00000 0.05448 20 3S 0.00000 0.00000 0.00000 0.00000 0.02300 21 4PX 0.00000 0.00000 0.06088 0.00000 0.00000 22 4PY 0.28463 0.06088 0.00000 0.00000 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.00000 0.41632 24 5PX 0.00000 0.00000 0.01940 0.00000 0.00000 25 5PY 0.16138 0.01940 0.00000 0.00000 0.00000 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.21949 27 4 F 1S 0.00000 0.00440 -0.00763 0.00000 0.00911 28 2S 0.00000 -0.01978 0.03426 0.00000 -0.02892 29 3S 0.00000 0.01868 -0.03236 0.00000 -0.00134 30 4PX 0.00000 0.12419 0.33028 -0.21826 -0.23733 31 4PY 0.00000 0.47369 0.12419 -0.37803 0.13702 32 4PZ -0.24654 0.00000 0.00000 0.00000 0.00000 33 5PX 0.00000 0.05286 0.17692 -0.11070 -0.12641 34 5PY 0.00000 0.23796 0.05286 -0.19174 0.07298 35 5PZ -0.13126 0.00000 0.00000 0.00000 0.00000 36 5 F 1S 0.00000 0.00440 0.00763 0.00000 0.00911 37 2S 0.00000 -0.01978 -0.03426 0.00000 -0.02892 38 3S 0.00000 0.01868 0.03236 0.00000 -0.00134 39 4PX 0.00000 -0.12419 0.33028 -0.21826 0.23733 40 4PY 0.00000 0.47369 -0.12419 0.37803 0.13702 41 4PZ -0.24654 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 -0.05286 0.17692 -0.11070 0.12641 43 5PY 0.00000 0.23796 -0.05286 0.19174 0.07298 44 5PZ -0.13126 0.00000 0.00000 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4PX 1.19279 31 4PY 1.31193 32 4PZ 1.40170 33 5PX 0.48296 34 5PY 0.53688 35 5PZ 0.55868 36 5 F 1S 1.99942 37 2S 1.00932 38 3S 0.96867 39 4PX 1.19279 40 4PY 1.31193 41 4PZ 1.40170 42 5PX 0.48296 43 5PY 0.53688 44 5PZ 0.55868 45 6 F 1S 1.99942 46 2S 1.00780 47 3S 0.96714 48 4PX 1.38685 49 4PY 1.38685 50 4PZ 1.13632 51 5PX 0.56554 52 5PY 0.56554 53 5PZ 0.45488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 1.827603 0.167598 0.170889 0.167598 0.167598 0.170889 2 F 0.167598 9.331976 -0.016357 -0.002243 -0.002243 -0.016357 3 F 0.170889 -0.016357 9.348253 -0.016357 -0.016357 0.000280 4 F 0.167598 -0.002243 -0.016357 9.331976 -0.002243 -0.016357 5 F 0.167598 -0.002243 -0.016357 -0.002243 9.331976 -0.016357 6 F 0.170889 -0.016357 0.000280 -0.016357 -0.016357 9.348253 Mulliken charges: 1 1 Sb 2.327827 2 F -0.462375 3 F -0.470351 4 F -0.462375 5 F -0.462375 6 F -0.470351 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 2.327827 2 F -0.462375 3 F -0.470351 4 F -0.462375 5 F -0.462375 6 F -0.470351 Electronic spatial extent (au): = 686.8466 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= -45.8536 YY= -45.8536 ZZ= -50.6154 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5873 YY= 1.5873 ZZ= -3.1746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -10.3021 ZZZ= 0.0000 XYY= 0.0000 XXY= 10.3021 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.5810 YYYY= -224.5810 ZZZZ= -308.5129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.8603 XXZZ= -76.6003 YYZZ= -76.6003 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.085654488849D+02 E-N=-1.618738523375D+03 KE= 4.986182307533D+02 Symmetry A1 KE= 2.738166877652D+02 Symmetry A2 KE= 1.258622585827D+01 Symmetry B1 KE= 1.060816528937D+02 Symmetry B2 KE= 1.061336642362D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -24.771291 37.175873 2 (E')--O -24.771290 37.176233 3 (E')--O -24.771290 37.176233 4 (A2")--O -24.752470 37.175343 5 (A1')--O -24.752466 37.176616 6 (A1')--O -1.272217 3.414397 7 (E')--O -1.244255 3.819812 8 (E')--O -1.244255 3.819812 9 (A2")--O -1.231609 3.768273 10 (A1')--O -1.213011 3.992581 11 (A1')--O -0.684411 2.015090 12 (E')--O -0.563994 2.579878 13 (E')--O -0.563994 2.579878 14 (A2")--O -0.562351 2.593800 15 (E")--O -0.496766 2.950454 16 (E")--O -0.496766 2.950454 17 (E')--O -0.489754 3.086200 18 (E')--O -0.489754 3.086200 19 (A2')--O -0.482193 3.177661 20 (A1')--O -0.477227 3.270622 21 (A2")--O -0.474156 3.236302 22 (E')--O -0.464558 3.201043 23 (E')--O -0.464558 3.201043 24 (E")--O -0.453378 3.342658 25 (E")--O -0.453378 3.342658 26 (A1')--V -0.210767 2.888972 27 (E')--V -0.054923 1.891584 28 (E')--V -0.054923 1.891584 29 (A2")--V 0.010274 2.043839 30 (E')--V 0.257989 1.191259 31 (E')--V 0.257989 1.191259 32 (A2")--V 0.280655 1.461080 33 (E")--V 0.591762 3.434040 34 (E")--V 0.591762 3.434040 35 (E')--V 0.734078 3.480834 36 (E')--V 0.734078 3.480834 37 (A2')--V 0.755632 3.493918 38 (A1')--V 0.777960 3.369951 39 (A2")--V 0.826883 3.198898 40 (E')--V 0.836081 3.360126 41 (E')--V 0.836081 3.360126 42 (A1')--V 0.879622 3.682651 43 (E")--V 0.925559 3.585163 44 (E")--V 0.925559 3.585163 45 (E')--V 0.958843 3.526092 46 (E')--V 0.958843 3.526092 47 (A2")--V 1.088077 3.527290 48 (A1')--V 1.316494 5.107929 49 (E')--V 1.605626 5.039600 50 (E')--V 1.605626 5.039600 51 (A1')--V 1.737954 5.261790 52 (A2")--V 1.833987 5.266479 53 (A1')--V 10.252493 2.345409 Total kinetic energy from orbitals= 4.986182307533D+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: Title Card Required 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) 0.88746 -0.45658 2 Sb 1 S Ryd( 6S) 0.00002 10.00079 3 Sb 1 px Val( 5p) 0.35555 -0.14806 4 Sb 1 px Ryd( 6p) 0.00480 0.27986 5 Sb 1 py Val( 5p) 0.35555 -0.14806 6 Sb 1 py Ryd( 6p) 0.00480 0.27986 7 Sb 1 pz Val( 5p) 0.34671 -0.09808 8 Sb 1 pz Ryd( 6p) 0.00492 0.32300 9 F 2 S Cor( 1S) 2.00000 -24.56861 10 F 2 S Val( 2S) 1.95979 -1.38280 11 F 2 S Ryd( 3S) 0.00085 1.53593 12 F 2 px Val( 2p) 1.95871 -0.48204 13 F 2 px Ryd( 3p) 0.00006 0.80544 14 F 2 py Val( 2p) 1.70871 -0.49993 15 F 2 py Ryd( 3p) 0.00040 0.90997 16 F 2 pz Val( 2p) 1.97659 -0.48006 17 F 2 pz Ryd( 3p) 0.00049 0.81799 18 F 3 S Cor( 1S) 2.00000 -24.55127 19 F 3 S Val( 2S) 1.96002 -1.36391 20 F 3 S Ryd( 3S) 0.00072 1.59101 21 F 3 px Val( 2p) 1.96848 -0.46431 22 F 3 px Ryd( 3p) 0.00035 0.80657 23 F 3 py Val( 2p) 1.96848 -0.46431 24 F 3 py Ryd( 3p) 0.00035 0.80657 25 F 3 pz Val( 2p) 1.71308 -0.48261 26 F 3 pz Ryd( 3p) 0.00023 0.93101 27 F 4 S Cor( 1S) 2.00000 -24.56861 28 F 4 S Val( 2S) 1.95979 -1.38280 29 F 4 S Ryd( 3S) 0.00085 1.53593 30 F 4 px Val( 2p) 1.77121 -0.49546 31 F 4 px Ryd( 3p) 0.00031 0.88384 32 F 4 py Val( 2p) 1.89621 -0.48651 33 F 4 py Ryd( 3p) 0.00015 0.83158 34 F 4 pz Val( 2p) 1.97659 -0.48006 35 F 4 pz Ryd( 3p) 0.00049 0.81799 36 F 5 S Cor( 1S) 2.00000 -24.56861 37 F 5 S Val( 2S) 1.95979 -1.38280 38 F 5 S Ryd( 3S) 0.00085 1.53593 39 F 5 px Val( 2p) 1.77121 -0.49546 40 F 5 px Ryd( 3p) 0.00031 0.88384 41 F 5 py Val( 2p) 1.89621 -0.48651 42 F 5 py Ryd( 3p) 0.00015 0.83158 43 F 5 pz Val( 2p) 1.97659 -0.48006 44 F 5 pz Ryd( 3p) 0.00049 0.81799 45 F 6 S Cor( 1S) 2.00000 -24.55127 46 F 6 S Val( 2S) 1.96002 -1.36391 47 F 6 S Ryd( 3S) 0.00072 1.59101 48 F 6 px Val( 2p) 1.96848 -0.46431 49 F 6 px Ryd( 3p) 0.00035 0.80657 50 F 6 py Val( 2p) 1.96848 -0.46431 51 F 6 py Ryd( 3p) 0.00035 0.80657 52 F 6 pz Val( 2p) 1.71308 -0.48261 53 F 6 pz Ryd( 3p) 0.00023 0.93101 [ 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 3.04020 46.00000 1.94527 0.01453 47.95980 F 2 -0.60559 2.00000 7.60379 0.00180 9.60559 F 3 -0.61172 2.00000 7.61007 0.00165 9.61172 F 4 -0.60559 2.00000 7.60379 0.00180 9.60559 F 5 -0.60559 2.00000 7.60379 0.00180 9.60559 F 6 -0.61172 2.00000 7.61007 0.00165 9.61172 ======================================================================= * 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( 5.64) F 5 [core]2S( 1.96)2p( 5.64) F 6 [core]2S( 1.96)2p( 5.65) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 95.13369 0.86631 5 4 0 16 1 4 0.54 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000013) 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 ( 0.000013) 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 ( 0.000013) 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. 2(2) 1.90 94.86544 1.13456 5 3 0 17 2 4 0.56 3(3) 1.90 95.13369 0.86631 5 4 0 16 1 4 0.54 4(1) 1.80 95.13369 0.86631 5 4 0 16 1 4 0.54 5(2) 1.80 94.86544 1.13456 5 3 0 17 2 4 0.56 6(3) 1.80 95.13369 0.86631 5 4 0 16 1 4 0.54 7(1) 1.70 95.13369 0.86631 5 4 0 16 1 4 0.54 8(2) 1.70 94.86544 1.13456 5 3 0 17 2 4 0.56 9(3) 1.70 95.13369 0.86631 5 4 0 16 1 4 0.54 10(1) 1.60 94.03163 1.96837 5 0 0 20 0 4 0.56 11(2) 1.60 94.03163 1.96837 5 0 0 20 0 4 0.56 12(1) 1.50 94.03163 1.96837 5 0 0 20 0 4 0.56 13(2) 1.50 94.03163 1.96837 5 0 0 20 0 4 0.56 14(1) 1.90 95.13369 0.86631 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 39.13370 ( 97.834% of 40) ================== ============================ Total Lewis 95.13369 ( 99.098% of 96) ----------------------------------------------------- Valence non-Lewis 0.83904 ( 0.874% of 96) Rydberg non-Lewis 0.02727 ( 0.028% of 96) ================== ============================ Total non-Lewis 0.86631 ( 0.902% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95898) BD ( 1)Sb 1 - F 2 ( 16.36%) 0.4045*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%) 0.9145* F 2 s( 10.70%)p 8.34( 89.30%) 0.0000 -0.3271 -0.0031 0.0000 0.0000 0.9450 0.0007 0.0000 0.0000 2. (1.92991) BD ( 1)Sb 1 - F 3 ( 14.20%) 0.3769*Sb 1 s( 14.99%)p 5.67( 85.01%) -0.3871 0.0046 0.0000 0.0000 0.0000 0.0000 -0.9200 0.0614 ( 85.80%) 0.9263* F 3 s( 10.27%)p 8.73( 89.73%) 0.0000 -0.3205 -0.0027 0.0000 0.0000 0.0000 0.0000 0.9472 0.0007 3. (1.95898) BD ( 1)Sb 1 - F 4 ( 16.36%) 0.4045*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%) 0.9145* F 4 s( 10.70%)p 8.34( 89.30%) 0.0000 -0.3271 -0.0031 0.8184 0.0006 -0.4725 -0.0004 0.0000 0.0000 4. (1.95898) BD ( 1)Sb 1 - F 5 ( 16.36%) 0.4045*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%) 0.9145* F 5 s( 10.70%)p 8.34( 89.30%) 0.0000 0.3271 0.0031 0.8184 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( 89.30%)p 0.12( 10.70%) 0.0000 0.9450 0.0003 0.0000 0.0000 0.3271 -0.0005 0.0000 0.0000 11. (1.97660) 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. (1.95871) 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. (1.99194) LP ( 1) F 3 s( 89.73%)p 0.11( 10.27%) 0.0000 0.9472 0.0004 0.0000 0.0000 0.0000 0.0000 0.3205 -0.0001 14. (1.96849) 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. (1.96849) 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. (1.99396) LP ( 1) F 4 s( 89.30%)p 0.12( 10.70%) 0.0000 0.9450 0.0003 0.2833 -0.0004 -0.1636 0.0003 0.0000 0.0000 17. (1.97660) LP ( 2) F 4 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 18. (1.95871) LP ( 3) F 4 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 19. (1.99396) LP ( 1) F 5 s( 89.30%)p 0.12( 10.70%) 0.0000 0.9450 0.0003 -0.2833 0.0004 -0.1636 0.0003 0.0000 0.0000 20. (1.97660) 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 21. (1.95871) 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 22. (1.99194) LP ( 1) F 6 s( 89.73%)p 0.11( 10.27%) 0.0000 0.9473 0.0004 0.0000 0.0000 0.0000 0.0000 -0.3205 0.0001 23. (1.96849) LP ( 2) F 6 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 24. (1.96849) LP ( 3) F 6 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 25. (1.68118) LP ( 4) F 6 s( 10.27%)p 8.74( 89.73%) 0.0000 0.3205 -0.0013 0.0000 0.0000 0.0000 0.0000 0.9473 0.0026 26. (0.00645) RY*( 1)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0607 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 0.0607 0.9982 0.0000 0.0000 28. (0.00566) RY*( 3)Sb 1 s( 0.03%)p99.99( 99.97%) 0.0000 0.0174 0.0000 0.0000 0.0000 0.0000 0.0667 0.9976 29. (0.00003) RY*( 4)Sb 1 s( 99.97%)p 0.00( 0.03%) 30. (0.00119) RY*( 1) F 2 s( 71.38%)p 0.40( 28.62%) 0.0000 -0.0007 0.8448 0.0000 0.0000 0.0021 0.5350 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( 28.62%)p 2.49( 71.38%) 33. (0.00006) RY*( 4) F 2 s( 0.00%)p 1.00(100.00%) 34. (0.00093) RY*( 1) F 3 s( 78.77%)p 0.27( 21.23%) 0.0000 -0.0010 0.8875 0.0000 0.0000 0.0000 0.0000 0.0019 0.4607 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( 21.23%)p 3.71( 78.77%) 38. (0.00119) RY*( 1) F 4 s( 71.38%)p 0.40( 28.62%) 0.0000 -0.0007 0.8448 0.0018 0.4633 -0.0010 -0.2675 0.0000 0.0000 39. (0.00048) RY*( 2) F 4 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 40. (0.00006) RY*( 3) F 4 s( 5.51%)p17.15( 94.49%) 41. (0.00007) RY*( 4) F 4 s( 23.11%)p 3.33( 76.89%) 42. (0.00119) RY*( 1) F 5 s( 71.38%)p 0.40( 28.62%) 0.0000 -0.0007 0.8448 -0.0018 -0.4633 -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( 23.11%)p 3.33( 76.89%) 46. (0.00090) RY*( 1) F 6 s( 78.59%)p 0.27( 21.41%) 0.0000 0.0005 0.8865 0.0000 0.0000 0.0000 0.0000 0.0023 -0.4627 47. (0.00035) RY*( 2) F 6 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 48. (0.00035) RY*( 3) F 6 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 49. (0.00003) RY*( 4) F 6 s( 21.41%)p 3.67( 78.59%) 50. (0.22023) BD*( 1)Sb 1 - F 2 ( 83.64%) 0.9145*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%) -0.4045* F 2 s( 10.70%)p 8.34( 89.30%) 0.0000 -0.3271 -0.0031 0.0000 0.0000 0.9450 0.0007 0.0000 0.0000 51. (0.17833) BD*( 1)Sb 1 - F 3 ( 85.80%) 0.9263*Sb 1 s( 14.99%)p 5.67( 85.01%) -0.3871 0.0046 0.0000 0.0000 0.0000 0.0000 -0.9200 0.0614 ( 14.20%) -0.3769* F 3 s( 10.27%)p 8.73( 89.73%) 0.0000 -0.3205 -0.0027 0.0000 0.0000 0.0000 0.0000 0.9472 0.0007 52. (0.22023) BD*( 1)Sb 1 - F 4 ( 83.64%) 0.9145*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%) -0.4045* F 4 s( 10.70%)p 8.34( 89.30%) 0.0000 -0.3271 -0.0031 0.8184 0.0006 -0.4725 -0.0004 0.0000 0.0000 53. (0.22023) BD*( 1)Sb 1 - F 5 ( 83.64%) 0.9145*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%) -0.4045* F 5 s( 10.70%)p 8.34( 89.30%) 0.0000 0.3271 0.0031 0.8184 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 4 90.0 330.0 105.2 330.0 15.2 -- -- -- 4. BD ( 1)Sb 1 - F 5 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 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 20. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 23. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 25. LP ( 4) F 6 -- -- 0.0 0.0 -- -- -- -- 50. BD*( 1)Sb 1 - F 2 90.0 90.0 105.2 90.0 15.2 -- -- -- 52. BD*( 1)Sb 1 - F 4 90.0 330.0 105.2 330.0 15.2 -- -- -- 53. BD*( 1)Sb 1 - F 5 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 4 2.52 0.67 0.038 1. BD ( 1)Sb 1 - F 2 / 53. BD*( 1)Sb 1 - F 5 2.52 0.67 0.038 2. BD ( 1)Sb 1 - F 3 / 28. RY*( 3)Sb 1 0.70 1.04 0.025 2. BD ( 1)Sb 1 - F 3 / 29. RY*( 4)Sb 1 2.20 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 4 5.46 0.63 0.054 2. BD ( 1)Sb 1 - F 3 / 53. BD*( 1)Sb 1 - F 5 5.46 0.63 0.054 3. BD ( 1)Sb 1 - F 4 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 3. BD ( 1)Sb 1 - F 4 / 50. BD*( 1)Sb 1 - F 2 2.52 0.67 0.038 3. BD ( 1)Sb 1 - F 4 / 51. BD*( 1)Sb 1 - F 3 10.15 0.73 0.080 3. BD ( 1)Sb 1 - F 4 / 52. BD*( 1)Sb 1 - F 4 0.82 0.67 0.022 3. BD ( 1)Sb 1 - F 4 / 53. BD*( 1)Sb 1 - F 5 2.52 0.67 0.038 4. BD ( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 4. BD ( 1)Sb 1 - F 5 / 50. BD*( 1)Sb 1 - F 2 2.52 0.67 0.038 4. BD ( 1)Sb 1 - F 5 / 51. BD*( 1)Sb 1 - F 3 10.15 0.73 0.080 4. BD ( 1)Sb 1 - F 5 / 52. BD*( 1)Sb 1 - F 4 2.52 0.67 0.038 4. BD ( 1)Sb 1 - F 5 / 53. BD*( 1)Sb 1 - F 5 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 6.51 0.45 0.050 12. LP ( 3) F 2 / 52. BD*( 1)Sb 1 - F 4 5.85 0.38 0.044 12. LP ( 3) F 2 / 53. BD*( 1)Sb 1 - F 5 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 4 4.29 0.37 0.037 14. LP ( 2) F 3 / 53. BD*( 1)Sb 1 - F 5 4.29 0.37 0.037 15. LP ( 3) F 3 / 50. BD*( 1)Sb 1 - F 2 5.72 0.37 0.043 15. LP ( 3) F 3 / 52. BD*( 1)Sb 1 - F 4 1.43 0.37 0.021 15. LP ( 3) F 3 / 53. BD*( 1)Sb 1 - F 5 1.43 0.37 0.021 16. LP ( 1) F 4 / 26. RY*( 1)Sb 1 0.77 1.51 0.031 16. LP ( 1) F 4 / 51. BD*( 1)Sb 1 - F 3 0.85 1.22 0.030 17. LP ( 2) F 4 / 51. BD*( 1)Sb 1 - F 3 6.51 0.45 0.050 18. LP ( 3) F 4 / 50. BD*( 1)Sb 1 - F 2 5.85 0.38 0.044 18. LP ( 3) F 4 / 53. BD*( 1)Sb 1 - F 5 5.85 0.38 0.044 19. LP ( 1) F 5 / 26. RY*( 1)Sb 1 0.77 1.51 0.031 19. LP ( 1) F 5 / 51. BD*( 1)Sb 1 - F 3 0.85 1.22 0.030 20. LP ( 2) F 5 / 51. BD*( 1)Sb 1 - F 3 6.51 0.45 0.050 21. LP ( 3) F 5 / 50. BD*( 1)Sb 1 - F 2 5.85 0.38 0.044 21. LP ( 3) F 5 / 52. BD*( 1)Sb 1 - F 4 5.85 0.38 0.044 50. BD*( 1)Sb 1 - F 2 / 27. RY*( 2)Sb 1 3.19 0.37 0.091 50. BD*( 1)Sb 1 - F 2 / 29. RY*( 4)Sb 1 2.21 10.09 0.401 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 2.51 0.07 0.026 51. BD*( 1)Sb 1 - F 3 / 28. RY*( 3)Sb 1 3.54 0.34 0.102 51. BD*( 1)Sb 1 - F 3 / 29. RY*( 4)Sb 1 0.72 10.02 0.254 51. BD*( 1)Sb 1 - F 3 / 34. RY*( 1) F 3 1.10 1.58 0.124 52. BD*( 1)Sb 1 - F 4 / 26. RY*( 1)Sb 1 2.39 0.37 0.078 52. BD*( 1)Sb 1 - F 4 / 27. RY*( 2)Sb 1 0.80 0.37 0.045 52. BD*( 1)Sb 1 - F 4 / 29. RY*( 4)Sb 1 2.21 10.09 0.401 52. BD*( 1)Sb 1 - F 4 / 38. RY*( 1) F 4 1.39 1.55 0.124 52. BD*( 1)Sb 1 - F 4 / 41. RY*( 4) F 4 0.50 1.05 0.062 52. BD*( 1)Sb 1 - F 4 / 51. BD*( 1)Sb 1 - F 3 2.51 0.07 0.026 53. BD*( 1)Sb 1 - F 5 / 26. RY*( 1)Sb 1 2.39 0.37 0.078 53. BD*( 1)Sb 1 - F 5 / 27. RY*( 2)Sb 1 0.80 0.37 0.045 53. BD*( 1)Sb 1 - F 5 / 29. RY*( 4)Sb 1 2.21 10.09 0.401 53. BD*( 1)Sb 1 - F 5 / 42. RY*( 1) F 5 1.39 1.55 0.124 53. BD*( 1)Sb 1 - F 5 / 45. RY*( 4) F 5 0.50 1.05 0.062 53. BD*( 1)Sb 1 - F 5 / 51. BD*( 1)Sb 1 - F 3 2.51 0.07 0.026 from unit 1 to unit 2 1. BD ( 1)Sb 1 - F 2 / 46. RY*( 1) F 6 0.30 2.32 0.024 1. BD ( 1)Sb 1 - F 2 / 47. RY*( 2) F 6 0.10 1.57 0.011 2. BD ( 1)Sb 1 - F 3 / 46. RY*( 1) F 6 0.31 2.28 0.024 2. BD ( 1)Sb 1 - F 3 / 49. RY*( 4) F 6 0.10 1.70 0.012 3. BD ( 1)Sb 1 - F 4 / 46. RY*( 1) F 6 0.30 2.32 0.024 3. BD ( 1)Sb 1 - F 4 / 48. RY*( 3) F 6 0.07 1.57 0.010 4. BD ( 1)Sb 1 - F 5 / 46. RY*( 1) F 6 0.30 2.32 0.024 4. BD ( 1)Sb 1 - F 5 / 48. RY*( 3) F 6 0.07 1.57 0.010 11. LP ( 2) F 2 / 47. RY*( 2) F 6 0.07 1.29 0.009 17. LP ( 2) F 4 / 48. RY*( 3) F 6 0.05 1.29 0.008 20. LP ( 2) F 5 / 48. RY*( 3) F 6 0.05 1.29 0.008 50. BD*( 1)Sb 1 - F 2 / 46. RY*( 1) F 6 0.20 1.65 0.049 50. BD*( 1)Sb 1 - F 2 / 49. RY*( 4) F 6 0.16 1.07 0.035 51. BD*( 1)Sb 1 - F 3 / 46. RY*( 1) F 6 0.30 1.58 0.065 52. BD*( 1)Sb 1 - F 4 / 46. RY*( 1) F 6 0.20 1.65 0.049 52. BD*( 1)Sb 1 - F 4 / 49. RY*( 4) F 6 0.16 1.07 0.035 53. BD*( 1)Sb 1 - F 5 / 46. RY*( 1) F 6 0.20 1.65 0.049 53. BD*( 1)Sb 1 - F 5 / 49. RY*( 4) F 6 0.16 1.07 0.035 from unit 2 to unit 1 9. CR ( 1) F 6 / 28. RY*( 3)Sb 1 0.20 24.86 0.063 9. CR ( 1) F 6 / 50. BD*( 1)Sb 1 - F 2 0.91 24.45 0.141 9. CR ( 1) F 6 / 51. BD*( 1)Sb 1 - F 3 1.62 24.52 0.186 9. CR ( 1) F 6 / 52. BD*( 1)Sb 1 - F 4 0.91 24.45 0.141 9. CR ( 1) F 6 / 53. BD*( 1)Sb 1 - F 5 0.91 24.45 0.141 22. LP ( 1) F 6 / 28. RY*( 3)Sb 1 1.10 1.54 0.037 22. LP ( 1) F 6 / 50. BD*( 1)Sb 1 - F 2 4.70 1.13 0.069 22. LP ( 1) F 6 / 51. BD*( 1)Sb 1 - F 3 10.08 1.20 0.103 22. LP ( 1) F 6 / 52. BD*( 1)Sb 1 - F 4 4.70 1.13 0.069 22. LP ( 1) F 6 / 53. BD*( 1)Sb 1 - F 5 4.70 1.13 0.069 23. LP ( 2) F 6 / 39. RY*( 2) F 4 0.07 1.28 0.008 23. LP ( 2) F 6 / 43. RY*( 2) F 5 0.07 1.28 0.008 23. LP ( 2) F 6 / 52. BD*( 1)Sb 1 - F 4 4.29 0.37 0.037 23. LP ( 2) F 6 / 53. BD*( 1)Sb 1 - F 5 4.29 0.37 0.037 24. LP ( 3) F 6 / 31. RY*( 2) F 2 0.09 1.28 0.010 24. LP ( 3) F 6 / 50. BD*( 1)Sb 1 - F 2 5.72 0.37 0.043 24. LP ( 3) F 6 / 52. BD*( 1)Sb 1 - F 4 1.43 0.37 0.021 24. LP ( 3) F 6 / 53. BD*( 1)Sb 1 - F 5 1.43 0.37 0.021 25. LP ( 4) F 6 / 28. RY*( 3)Sb 1 0.64 0.93 0.024 25. LP ( 4) F 6 / 29. RY*( 4)Sb 1 4.90 10.61 0.222 25. LP ( 4) F 6 / 32. RY*( 3) F 2 0.11 1.61 0.013 25. LP ( 4) F 6 / 41. RY*( 4) F 4 0.09 1.57 0.011 25. LP ( 4) F 6 / 45. RY*( 4) F 5 0.09 1.57 0.011 25. LP ( 4) F 6 / 50. BD*( 1)Sb 1 - F 2 37.00 0.52 0.127 25. LP ( 4) F 6 / 51. BD*( 1)Sb 1 - F 3 29.60 0.59 0.122 25. LP ( 4) F 6 / 52. BD*( 1)Sb 1 - F 4 37.00 0.52 0.127 25. LP ( 4) F 6 / 53. BD*( 1)Sb 1 - F 5 37.00 0.52 0.127 within unit 2 25. LP ( 4) F 6 / 46. RY*( 1) F 6 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 1.95898 -0.76301 51(g),52(g),53(g),50(g) 29(g),46(r),47(r) 2. BD ( 1)Sb 1 - F 3 1.92991 -0.72756 50(g),52(g),53(g),29(g) 28(g),51(g),46(r),49(r) 3. BD ( 1)Sb 1 - F 4 1.95898 -0.76301 51(g),50(g),53(g),52(g) 29(g),46(r),48(r) 4. BD ( 1)Sb 1 - F 5 1.95898 -0.76301 51(g),50(g),52(g),53(g) 29(g),46(r),48(r) 5. CR ( 1) F 2 2.00000 -24.56864 6. CR ( 1) F 3 2.00000 -24.55128 7. CR ( 1) F 4 2.00000 -24.56864 8. CR ( 1) F 5 2.00000 -24.56864 10. LP ( 1) F 2 1.99396 -1.24440 27(v),51(v) 11. LP ( 2) F 2 1.97660 -0.48008 51(v),47(r) 12. LP ( 3) F 2 1.95871 -0.48203 52(v),53(v) 13. LP ( 1) F 3 1.99194 -1.23162 28(v),51(g) 14. LP ( 2) F 3 1.96849 -0.46431 52(v),53(v) 15. LP ( 3) F 3 1.96849 -0.46431 50(v),52(v),53(v) 16. LP ( 1) F 4 1.99396 -1.24440 51(v),26(v) 17. LP ( 2) F 4 1.97660 -0.48008 51(v),48(r) 18. LP ( 3) F 4 1.95871 -0.48203 50(v),53(v) 19. LP ( 1) F 5 1.99396 -1.24440 51(v),26(v) 20. LP ( 2) F 5 1.97660 -0.48008 51(v),48(r) 21. LP ( 3) F 5 1.95871 -0.48203 50(v),52(v) 26. RY*( 1)Sb 1 0.00645 0.26800 27. RY*( 2)Sb 1 0.00645 0.26800 28. RY*( 3)Sb 1 0.00566 0.31220 29. RY*( 4)Sb 1 0.00003 9.99516 30. RY*( 1) F 2 0.00119 1.45360 31. RY*( 2) F 2 0.00048 0.81801 32. RY*( 3) F 2 0.00007 0.99197 33. RY*( 4) F 2 0.00006 0.80544 34. RY*( 1) F 3 0.00093 1.55271 35. RY*( 2) F 3 0.00035 0.80657 36. RY*( 3) F 3 0.00035 0.80657 37. RY*( 4) F 3 0.00003 0.96903 38. RY*( 1) F 4 0.00119 1.45360 39. RY*( 2) F 4 0.00048 0.81801 40. RY*( 3) F 4 0.00006 0.84134 41. RY*( 4) F 4 0.00007 0.95606 42. RY*( 1) F 5 0.00119 1.45360 43. RY*( 2) F 5 0.00048 0.81801 44. RY*( 3) F 5 0.00006 0.84134 45. RY*( 4) F 5 0.00007 0.95606 50. BD*( 1)Sb 1 - F 2 0.22023 -0.09786 52(g),53(g),27(g),29(g) 51(g),30(g),32(g),46(r) 49(r) 51. BD*( 1)Sb 1 - F 3 0.17833 -0.02906 28(g),50(g),52(g),53(g) 34(g),29(g),46(r) 52. BD*( 1)Sb 1 - F 4 0.22023 -0.09786 53(g),50(g),26(g),29(g) 51(g),38(g),27(g),41(g) 46(r),49(r) 53. BD*( 1)Sb 1 - F 5 0.22023 -0.09786 52(g),50(g),26(g),29(g) 51(g),42(g),27(g),45(g) 46(r),49(r) ------------------------------- Total Lewis 85.52360 ( 98.9991%) Valence non-Lewis 0.83904 ( 0.9712%) Rydberg non-Lewis 0.02565 ( 0.0297%) ------------------------------- Total unit 1 86.38828 (100.0000%) Charge unit 1 0.61172 Molecular unit 2 (F) 9. CR ( 1) F 6 2.00000 -24.55128 51(r),50(r),52(r),53(r) 28(r) 22. LP ( 1) F 6 1.99194 -1.23166 51(r),50(r),52(r),53(r) 28(r) 23. LP ( 2) F 6 1.96849 -0.46431 52(r),53(r),39(r),43(r) 24. LP ( 3) F 6 1.96849 -0.46431 50(r),52(r),53(r),31(r) 25. LP ( 4) F 6 1.68118 -0.61495 50(r),52(r),53(r),51(r) 29(r),46(g),28(r),32(r) 41(r),45(r) 46. RY*( 1) F 6 0.00090 1.55220 47. RY*( 2) F 6 0.00035 0.80657 48. RY*( 3) F 6 0.00035 0.80657 49. RY*( 4) F 6 0.00003 0.96993 ------------------------------- Total Lewis 9.61009 ( 99.9831%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00163 ( 0.0169%) ------------------------------- Total unit 2 9.61172 (100.0000%) Charge unit 2 -0.61172 1|1| IMPERIAL COLLEGE-SKCH-135-025|FOpt|RB3LYP|LANL2DZ|F5Sb1|MAA218|22 -Feb-2019|0||# opt freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|Sb,0.,0.0000000009, 0.|F,-0.0000000021,1.8966301926,0.|F,0.,0.0000000009,1.9087707888|F,1. 6425299287,-0.9483150931,0.|F,-1.6425299265,-0.9483150968,0.|F,0.,0.00 00000009,-1.9087707888||Version=EM64W-G09RevD.01|State=1-A1'|HF=-504.7 207292|RMSD=9.097e-010|RMSF=3.156e-006|Dipole=0.,0.,0.|Quadrupole=1.18 01063,1.1801063,-2.3602125,0.,0.,0.|PG=D03H [O(Sb1),C3(F1.F1),3C2(F1)] ||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 11:14:09 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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\maa218\downloads\Molecular Modeling\Molecular Modeling 2\SbF5\SbF5Lan.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Sb,0,0.,0.0000000009,0. F,0,-0.0000000021,1.8966301926,0. F,0,0.,0.0000000009,1.9087707888 F,0,1.6425299287,-0.9483150931,0. F,0,-1.6425299265,-0.9483150968,0. F,0,0.,0.0000000009,-1.9087707888 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8966 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.9088 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.8966 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8966 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9088 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A10 L(3,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 120.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -120.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 120.0 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 0.000000 0.000000 0.000000 2 9 0 0.000000 1.896630 0.000000 3 9 0 0.000000 0.000000 1.908771 4 9 0 1.642530 -0.948315 0.000000 5 9 0 -1.642530 -0.948315 0.000000 6 9 0 0.000000 0.000000 -1.908771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Sb 0.000000 2 F 1.896630 0.000000 3 F 1.908771 2.690839 0.000000 4 F 1.896630 3.285060 2.690839 0.000000 5 F 1.896630 3.285060 2.690839 3.285060 0.000000 6 F 1.908771 2.690839 3.817542 2.690839 2.690839 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 1.896630 0.000000 3 9 0 0.000000 0.000000 1.908771 4 9 0 1.642530 -0.948315 0.000000 5 9 0 -1.642530 -0.948315 0.000000 6 9 0 0.000000 0.000000 -1.908771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4649807 2.0974474 2.0974474 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 208.5654488849 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: "\\icnas3.cc.ic.ac.uk\maa218\downloads\Molecular Modeling\Molecular Modeling 2\SbF5\SbF5Lan.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 (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') 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. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -504.720729224 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -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 symmetry-blocked form, NReq=1904213. 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 8.62D-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 4.24D-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= 7.29D-10 1.18D-05. 5 vectors produced by pass 6 Test12= 5.83D-15 8.33D-09 XBig12= 1.37D-12 3.71D-07. 2 vectors produced by pass 7 Test12= 5.83D-15 8.33D-09 XBig12= 1.58D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 79 with 12 vectors. Isotropic polarizability for W= 0.000000 28.44 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 -- -24.77129 -24.77129 -24.77129 -24.75247 -24.75247 Alpha occ. eigenvalues -- -1.27222 -1.24426 -1.24426 -1.23161 -1.21301 Alpha occ. eigenvalues -- -0.68441 -0.56399 -0.56399 -0.56235 -0.49677 Alpha occ. eigenvalues -- -0.49677 -0.48975 -0.48975 -0.48219 -0.47723 Alpha occ. eigenvalues -- -0.47416 -0.46456 -0.46456 -0.45338 -0.45338 Alpha virt. eigenvalues -- -0.21077 -0.05492 -0.05492 0.01027 0.25799 Alpha virt. eigenvalues -- 0.25799 0.28066 0.59176 0.59176 0.73408 Alpha virt. eigenvalues -- 0.73408 0.75563 0.77796 0.82688 0.83608 Alpha virt. eigenvalues -- 0.83608 0.87962 0.92556 0.92556 0.95884 Alpha virt. eigenvalues -- 0.95884 1.08808 1.31649 1.60563 1.60563 Alpha virt. eigenvalues -- 1.73795 1.83399 10.25249 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -24.77129 -24.77129 -24.77129 -24.75247 -24.75247 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 0.57682 0.81574 0.00000 0.00000 0.00004 10 2S 0.00263 0.00367 0.00000 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 0.70645 0.70645 19 2S 0.00012 0.00000 0.00000 0.00332 0.00310 20 3S -0.00031 0.00000 0.00000 -0.00177 -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 0.57682 -0.40787 0.70645 0.00000 0.00004 28 2S 0.00263 -0.00183 0.00317 0.00000 0.00009 29 3S -0.00122 0.00083 -0.00144 0.00000 -0.00023 30 4PX -0.00052 0.00037 -0.00058 0.00000 -0.00001 31 4PY 0.00030 -0.00015 0.00037 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 33 5PX 0.00045 -0.00034 0.00037 0.00000 0.00010 34 5PY -0.00026 -0.00002 -0.00034 0.00000 -0.00006 35 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 36 5 F 1S 0.57682 -0.40787 -0.70645 0.00000 0.00004 37 2S 0.00263 -0.00183 -0.00317 0.00000 0.00009 38 3S -0.00122 0.00083 0.00144 0.00000 -0.00023 39 4PX 0.00052 -0.00037 -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 -0.00045 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 -0.00005 0.00000 0.00000 -0.70645 0.70645 46 2S 0.00012 0.00000 0.00000 -0.00332 0.00310 47 3S -0.00031 0.00000 0.00000 0.00177 -0.00125 48 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.00068 0.00068 51 5PX 0.00000 0.00000 -0.00009 0.00000 0.00000 52 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 53 5PZ -0.00014 0.00000 0.00000 0.00064 -0.00047 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -1.27222 -1.24426 -1.24426 -1.23161 -1.21301 1 1 Sb 1S 0.07551 0.00000 0.00000 0.00000 0.01139 2 2S 0.12343 0.00000 0.00000 0.00000 0.02075 3 3PX 0.00000 0.00000 0.07846 0.00000 0.00000 4 3PY 0.00000 0.07846 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.09576 0.00000 6 4PX 0.00000 0.00000 0.00165 0.00000 0.00000 7 4PY 0.00000 0.00165 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00402 0.00000 9 2 F 1S -0.11722 -0.20242 0.00000 0.00000 0.07657 10 2S 0.25472 0.43706 0.00000 0.00000 -0.16387 11 3S 0.23003 0.41644 0.00000 0.00000 -0.16691 12 4PX 0.00000 0.00000 0.00321 0.00000 0.00000 13 4PY -0.05984 -0.08859 0.00000 0.00000 0.02706 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 -0.02464 -0.03751 0.00000 0.00000 0.01778 17 5PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 18 3 F 1S -0.08299 0.00000 0.00000 -0.17405 -0.15292 19 2S 0.18118 0.00000 0.00000 0.37712 0.32840 20 3S 0.15726 0.00000 0.00000 0.35182 0.32380 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 -0.04514 0.00000 0.00000 -0.07784 -0.05971 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 -0.01602 0.00000 0.00000 -0.02754 -0.03351 27 4 F 1S -0.11722 0.10121 -0.17531 0.00000 0.07657 28 2S 0.25472 -0.21853 0.37851 0.00000 -0.16387 29 3S 0.23003 -0.20822 0.36065 0.00000 -0.16691 30 4PX -0.05182 0.03975 -0.06564 0.00000 0.02343 31 4PY 0.02992 -0.01974 0.03975 0.00000 -0.01353 32 4PZ 0.00000 0.00000 0.00000 0.00540 0.00000 33 5PX -0.02134 0.01462 -0.02907 0.00000 0.01540 34 5PY 0.01232 -0.01218 0.01462 0.00000 -0.00889 35 5PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 36 5 F 1S -0.11722 0.10121 0.17531 0.00000 0.07657 37 2S 0.25472 -0.21853 -0.37851 0.00000 -0.16387 38 3S 0.23003 -0.20822 -0.36065 0.00000 -0.16691 39 4PX 0.05182 -0.03975 -0.06564 0.00000 -0.02343 40 4PY 0.02992 -0.01974 -0.03975 0.00000 -0.01353 41 4PZ 0.00000 0.00000 0.00000 0.00540 0.00000 42 5PX 0.02134 -0.01462 -0.02907 0.00000 -0.01540 43 5PY 0.01232 -0.01218 -0.01462 0.00000 -0.00889 44 5PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 45 6 F 1S -0.08299 0.00000 0.00000 0.17405 -0.15292 46 2S 0.18118 0.00000 0.00000 -0.37712 0.32840 47 3S 0.15726 0.00000 0.00000 -0.35182 0.32380 48 4PX 0.00000 0.00000 0.00430 0.00000 0.00000 49 4PY 0.00000 0.00430 0.00000 0.00000 0.00000 50 4PZ 0.04514 0.00000 0.00000 -0.07784 0.05971 51 5PX 0.00000 0.00000 -0.00108 0.00000 0.00000 52 5PY 0.00000 -0.00108 0.00000 0.00000 0.00000 53 5PZ 0.01602 0.00000 0.00000 -0.02754 0.03351 11 12 13 14 15 (A1')--O (E')--O (E')--O (A2")--O (E")--O Eigenvalues -- -0.68441 -0.56399 -0.56399 -0.56235 -0.49677 1 1 Sb 1S 0.23276 0.00000 0.00000 0.00000 0.00000 2 2S 0.47846 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.34660 0.00000 0.00000 4 3PY 0.00000 -0.34660 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.35845 0.00000 6 4PX 0.00000 0.00000 0.00829 0.00000 0.00000 7 4PY 0.00000 -0.00829 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.01137 0.00000 9 2 F 1S 0.04936 -0.04796 0.00000 0.00000 0.00000 10 2S -0.10852 0.11280 0.00000 0.00000 0.00000 11 3S -0.15977 0.14070 0.00000 0.00000 0.00000 12 4PX 0.00000 0.00000 0.17832 0.00000 0.00000 13 4PY -0.20271 0.45629 0.00000 0.00000 0.00000 14 4PZ 0.00000 0.00000 0.00000 -0.18048 0.00000 15 5PX 0.00000 0.00000 0.08531 0.00000 0.00000 16 5PY -0.08244 0.18528 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 -0.08200 0.00000 18 3 F 1S 0.04814 0.00000 0.00000 -0.04561 0.00000 19 2S -0.10317 0.00000 0.00000 0.10770 0.00000 20 3S -0.16029 0.00000 0.00000 0.13113 0.00000 21 4PX 0.00000 0.00000 0.14885 0.00000 0.28463 22 4PY 0.00000 -0.14885 0.00000 0.00000 0.00000 23 4PZ -0.18047 0.00000 0.00000 0.38719 0.00000 24 5PX 0.00000 0.00000 0.06633 0.00000 0.16138 25 5PY 0.00000 -0.06633 0.00000 0.00000 0.00000 26 5PZ -0.06854 0.00000 0.00000 0.15171 0.00000 27 4 F 1S 0.04936 0.02398 0.04153 0.00000 0.00000 28 2S -0.10852 -0.05640 -0.09769 0.00000 0.00000 29 3S -0.15977 -0.07035 -0.12185 0.00000 0.00000 30 4PX -0.17555 -0.27479 -0.29764 0.00000 0.00000 31 4PY 0.10136 -0.01967 0.27479 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.18048 0.42703 33 5PX -0.07139 -0.11717 -0.11764 0.00000 0.00000 34 5PY 0.04122 -0.01766 0.11717 0.00000 0.00000 35 5PZ 0.00000 0.00000 0.00000 -0.08200 0.22735 36 5 F 1S 0.04936 0.02398 -0.04153 0.00000 0.00000 37 2S -0.10852 -0.05640 0.09769 0.00000 0.00000 38 3S -0.15977 -0.07035 0.12185 0.00000 0.00000 39 4PX 0.17555 0.27479 -0.29764 0.00000 0.00000 40 4PY 0.10136 -0.01967 -0.27479 0.00000 0.00000 41 4PZ 0.00000 0.00000 0.00000 -0.18048 -0.42703 42 5PX 0.07139 0.11717 -0.11764 0.00000 0.00000 43 5PY 0.04122 -0.01766 -0.11717 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 -0.08200 -0.22735 45 6 F 1S 0.04814 0.00000 0.00000 0.04561 0.00000 46 2S -0.10317 0.00000 0.00000 -0.10770 0.00000 47 3S -0.16029 0.00000 0.00000 -0.13113 0.00000 48 4PX 0.00000 0.00000 0.14885 0.00000 -0.28463 49 4PY 0.00000 -0.14885 0.00000 0.00000 0.00000 50 4PZ 0.18047 0.00000 0.00000 0.38719 0.00000 51 5PX 0.00000 0.00000 0.06633 0.00000 -0.16138 52 5PY 0.00000 -0.06633 0.00000 0.00000 0.00000 53 5PZ 0.06854 0.00000 0.00000 0.15171 0.00000 16 17 18 19 20 (E")--O (E')--O (E')--O (A2')--O (A1')--O Eigenvalues -- -0.49677 -0.48975 -0.48975 -0.48219 -0.47723 1 1 Sb 1S 0.00000 0.00000 0.00000 0.00000 -0.01125 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03126 3 3PX 0.00000 0.00000 0.00481 0.00000 0.00000 4 3PY 0.00000 0.00481 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00000 0.00000 0.10163 0.00000 0.00000 7 4PY 0.00000 0.10163 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 2 F 1S 0.00000 -0.00881 0.00000 0.00000 0.00911 10 2S 0.00000 0.03956 0.00000 0.00000 -0.02892 11 3S 0.00000 -0.03737 0.00000 0.00000 -0.00134 12 4PX 0.00000 0.00000 0.54539 0.43651 0.00000 13 4PY 0.00000 0.25858 0.00000 0.00000 -0.27404 14 4PZ 0.49309 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.26848 0.22140 0.00000 16 5PY 0.00000 0.14640 0.00000 0.00000 -0.14597 17 5PZ 0.26252 0.00000 0.00000 0.00000 0.00000 18 3 F 1S 0.00000 0.00000 0.00000 0.00000 -0.01890 19 2S 0.00000 0.00000 0.00000 0.00000 0.05448 20 3S 0.00000 0.00000 0.00000 0.00000 0.02300 21 4PX 0.00000 0.00000 0.06088 0.00000 0.00000 22 4PY 0.28463 0.06088 0.00000 0.00000 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.00000 0.41632 24 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0.00000 0.00000 0.00000 0.21577 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.25148 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 0.00014 -0.00005 -0.00002 48 4PX 0.00000 0.00000 -0.00006 0.00000 0.00000 49 4PY 0.00000 0.00000 -0.00002 0.00000 0.00000 50 4PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 51 5PX 0.00000 -0.00005 -0.00088 -0.00011 -0.00013 52 5PY 0.00000 -0.00002 -0.00029 -0.00013 0.00001 53 5PZ 0.00000 -0.00003 -0.00094 -0.00070 -0.00023 41 42 43 44 45 41 4PZ 1.12199 42 5PX 0.00000 0.20911 43 5PY 0.00000 0.00000 0.25107 44 5PZ 0.27227 0.00000 0.00000 0.27177 45 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.12704 46 2S 0.00000 -0.00002 -0.00001 -0.00006 -0.07673 47 3S -0.00008 -0.00066 -0.00022 -0.00121 -0.05123 48 4PX 0.00000 -0.00017 -0.00015 -0.00001 0.00000 49 4PY 0.00000 -0.00015 0.00001 0.00000 0.00000 50 4PZ 0.00000 -0.00069 -0.00023 -0.00025 0.00000 51 5PX -0.00003 -0.00062 -0.00087 0.00081 0.00000 52 5PY -0.00001 -0.00087 -0.00003 0.00027 0.00000 53 5PZ -0.00039 -0.00412 -0.00137 -0.00165 0.00000 46 47 48 49 50 46 2S 0.61787 47 3S 0.47092 0.59498 48 4PX 0.00000 0.00000 1.10590 49 4PY 0.00000 0.00000 0.00000 1.10590 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.87269 51 5PX 0.00000 0.00000 0.27331 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.27331 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.19960 51 52 53 51 5PX 0.27746 52 5PY 0.00000 0.27746 53 5PZ 0.00000 0.00000 0.19059 Gross orbital populations: 1 1 1 Sb 1S 0.36225 2 2S 0.71240 3 3PX 0.45611 4 3PY 0.45611 5 3PZ 0.49507 6 4PX 0.07167 7 4PY 0.07167 8 4PZ 0.04689 9 2 F 1S 1.99942 10 2S 1.00932 11 3S 0.96867 12 4PX 1.37150 13 4PY 1.13322 14 4PZ 1.40170 15 5PX 0.56384 16 5PY 0.45601 17 5PZ 0.55868 18 3 F 1S 1.99942 19 2S 1.00780 20 3S 0.96714 21 4PX 1.38685 22 4PY 1.38685 23 4PZ 1.13632 24 5PX 0.56554 25 5PY 0.56554 26 5PZ 0.45488 27 4 F 1S 1.99942 28 2S 1.00932 29 3S 0.96867 30 4PX 1.19279 31 4PY 1.31193 32 4PZ 1.40170 33 5PX 0.48296 34 5PY 0.53688 35 5PZ 0.55868 36 5 F 1S 1.99942 37 2S 1.00932 38 3S 0.96867 39 4PX 1.19279 40 4PY 1.31193 41 4PZ 1.40170 42 5PX 0.48296 43 5PY 0.53688 44 5PZ 0.55868 45 6 F 1S 1.99942 46 2S 1.00780 47 3S 0.96714 48 4PX 1.38685 49 4PY 1.38685 50 4PZ 1.13632 51 5PX 0.56554 52 5PY 0.56554 53 5PZ 0.45488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Sb 1.827603 0.167598 0.170889 0.167598 0.167598 0.170889 2 F 0.167598 9.331976 -0.016357 -0.002243 -0.002243 -0.016357 3 F 0.170889 -0.016357 9.348253 -0.016357 -0.016357 0.000280 4 F 0.167598 -0.002243 -0.016357 9.331976 -0.002243 -0.016357 5 F 0.167598 -0.002243 -0.016357 -0.002243 9.331976 -0.016357 6 F 0.170889 -0.016357 0.000280 -0.016357 -0.016357 9.348253 Mulliken charges: 1 1 Sb 2.327827 2 F -0.462375 3 F -0.470351 4 F -0.462375 5 F -0.462375 6 F -0.470351 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sb 2.327827 2 F -0.462375 3 F -0.470351 4 F -0.462375 5 F -0.462375 6 F -0.470351 APT charges: 1 1 Sb 2.646060 2 F -0.534756 3 F -0.520893 4 F -0.534758 5 F -0.534758 6 F -0.520893 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Sb 2.646060 2 F -0.534756 3 F -0.520893 4 F -0.534758 5 F -0.534758 6 F -0.520893 Electronic spatial extent (au): = 686.8466 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= -45.8536 YY= -45.8536 ZZ= -50.6154 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5873 YY= 1.5873 ZZ= -3.1746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -10.3021 ZZZ= 0.0000 XYY= 0.0000 XXY= 10.3021 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.5810 YYYY= -224.5810 ZZZZ= -308.5129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.8603 XXZZ= -76.6003 YYZZ= -76.6003 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.085654488849D+02 E-N=-1.618738523375D+03 KE= 4.986182307533D+02 Symmetry A1 KE= 2.738166877652D+02 Symmetry A2 KE= 1.258622585827D+01 Symmetry B1 KE= 1.060816528937D+02 Symmetry B2 KE= 1.061336642362D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -24.771291 37.175873 2 (E')--O -24.771290 37.176233 3 (E')--O -24.771290 37.176233 4 (A2")--O -24.752470 37.175343 5 (A1')--O -24.752466 37.176616 6 (A1')--O -1.272217 3.414397 7 (E')--O -1.244255 3.819812 8 (E')--O -1.244255 3.819812 9 (A2")--O -1.231609 3.768273 10 (A1')--O -1.213011 3.992581 11 (A1')--O -0.684411 2.015090 12 (E')--O -0.563994 2.579878 13 (E')--O -0.563994 2.579878 14 (A2")--O -0.562351 2.593800 15 (E")--O -0.496766 2.950454 16 (E")--O -0.496766 2.950454 17 (E')--O -0.489754 3.086200 18 (E')--O -0.489754 3.086200 19 (A2')--O -0.482193 3.177661 20 (A1')--O -0.477227 3.270622 21 (A2")--O -0.474156 3.236302 22 (E')--O -0.464558 3.201043 23 (E')--O -0.464558 3.201043 24 (E")--O -0.453378 3.342658 25 (E")--O -0.453378 3.342658 26 (A1')--V -0.210767 2.888972 27 (E')--V -0.054923 1.891584 28 (E')--V -0.054923 1.891584 29 (A2")--V 0.010274 2.043839 30 (E')--V 0.257989 1.191259 31 (E')--V 0.257989 1.191259 32 (A2")--V 0.280655 1.461080 33 (E")--V 0.591762 3.434040 34 (E")--V 0.591762 3.434040 35 (E')--V 0.734078 3.480834 36 (E')--V 0.734078 3.480834 37 (A2')--V 0.755632 3.493918 38 (A1')--V 0.777960 3.369951 39 (A2")--V 0.826883 3.198898 40 (E')--V 0.836081 3.360126 41 (E')--V 0.836081 3.360126 42 (A1')--V 0.879622 3.682651 43 (E")--V 0.925559 3.585163 44 (E")--V 0.925559 3.585163 45 (E')--V 0.958843 3.526092 46 (E')--V 0.958843 3.526092 47 (A2")--V 1.088077 3.527290 48 (A1')--V 1.316494 5.107929 49 (E')--V 1.605626 5.039600 50 (E')--V 1.605626 5.039600 51 (A1')--V 1.737954 5.261790 52 (A2")--V 1.833987 5.266479 53 (A1')--V 10.252493 2.345409 Total kinetic energy from orbitals= 4.986182307533D+02 Exact polarizability: 27.198 0.000 27.198 0.000 0.000 30.918 Approx polarizability: 39.317 0.000 39.317 0.000 0.000 45.583 ******************************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: Title Card Required 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) 0.88746 -0.45658 2 Sb 1 S Ryd( 6S) 0.00002 10.00079 3 Sb 1 px Val( 5p) 0.35555 -0.14806 4 Sb 1 px Ryd( 6p) 0.00480 0.27986 5 Sb 1 py Val( 5p) 0.35555 -0.14806 6 Sb 1 py Ryd( 6p) 0.00480 0.27986 7 Sb 1 pz Val( 5p) 0.34671 -0.09808 8 Sb 1 pz Ryd( 6p) 0.00492 0.32300 9 F 2 S Cor( 1S) 2.00000 -24.56861 10 F 2 S Val( 2S) 1.95979 -1.38280 11 F 2 S Ryd( 3S) 0.00085 1.53593 12 F 2 px Val( 2p) 1.95871 -0.48204 13 F 2 px Ryd( 3p) 0.00006 0.80544 14 F 2 py Val( 2p) 1.70871 -0.49993 15 F 2 py Ryd( 3p) 0.00040 0.90997 16 F 2 pz Val( 2p) 1.97659 -0.48006 17 F 2 pz Ryd( 3p) 0.00049 0.81799 18 F 3 S Cor( 1S) 2.00000 -24.55127 19 F 3 S Val( 2S) 1.96002 -1.36391 20 F 3 S Ryd( 3S) 0.00072 1.59101 21 F 3 px Val( 2p) 1.96848 -0.46431 22 F 3 px Ryd( 3p) 0.00035 0.80657 23 F 3 py Val( 2p) 1.96848 -0.46431 24 F 3 py Ryd( 3p) 0.00035 0.80657 25 F 3 pz Val( 2p) 1.71308 -0.48261 26 F 3 pz Ryd( 3p) 0.00023 0.93101 27 F 4 S Cor( 1S) 2.00000 -24.56861 28 F 4 S Val( 2S) 1.95979 -1.38280 29 F 4 S Ryd( 3S) 0.00085 1.53593 30 F 4 px Val( 2p) 1.77121 -0.49546 31 F 4 px Ryd( 3p) 0.00031 0.88384 32 F 4 py Val( 2p) 1.89621 -0.48651 33 F 4 py Ryd( 3p) 0.00015 0.83158 34 F 4 pz Val( 2p) 1.97659 -0.48006 35 F 4 pz Ryd( 3p) 0.00049 0.81799 36 F 5 S Cor( 1S) 2.00000 -24.56861 37 F 5 S Val( 2S) 1.95979 -1.38280 38 F 5 S Ryd( 3S) 0.00085 1.53593 39 F 5 px Val( 2p) 1.77121 -0.49546 40 F 5 px Ryd( 3p) 0.00031 0.88384 41 F 5 py Val( 2p) 1.89621 -0.48651 42 F 5 py Ryd( 3p) 0.00015 0.83158 43 F 5 pz Val( 2p) 1.97659 -0.48006 44 F 5 pz Ryd( 3p) 0.00049 0.81799 45 F 6 S Cor( 1S) 2.00000 -24.55127 46 F 6 S Val( 2S) 1.96002 -1.36391 47 F 6 S Ryd( 3S) 0.00072 1.59101 48 F 6 px Val( 2p) 1.96848 -0.46431 49 F 6 px Ryd( 3p) 0.00035 0.80657 50 F 6 py Val( 2p) 1.96848 -0.46431 51 F 6 py Ryd( 3p) 0.00035 0.80657 52 F 6 pz Val( 2p) 1.71308 -0.48261 53 F 6 pz Ryd( 3p) 0.00023 0.93101 [ 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 3.04020 46.00000 1.94527 0.01453 47.95980 F 2 -0.60559 2.00000 7.60379 0.00180 9.60559 F 3 -0.61172 2.00000 7.61007 0.00165 9.61172 F 4 -0.60559 2.00000 7.60379 0.00180 9.60559 F 5 -0.60559 2.00000 7.60379 0.00180 9.60559 F 6 -0.61172 2.00000 7.61007 0.00165 9.61172 ======================================================================= * 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( 5.64) F 5 [core]2S( 1.96)2p( 5.64) F 6 [core]2S( 1.96)2p( 5.65) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 95.13369 0.86631 5 4 0 16 1 4 0.54 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000013) 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 ( 0.000013) 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 ( 0.000013) 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. 2(2) 1.90 94.86544 1.13456 5 3 0 17 2 4 0.56 3(3) 1.90 95.13369 0.86631 5 4 0 16 1 4 0.54 4(1) 1.80 95.13369 0.86631 5 4 0 16 1 4 0.54 5(2) 1.80 94.86544 1.13456 5 3 0 17 2 4 0.56 6(3) 1.80 95.13369 0.86631 5 4 0 16 1 4 0.54 7(1) 1.70 95.13369 0.86631 5 4 0 16 1 4 0.54 8(2) 1.70 94.86544 1.13456 5 3 0 17 2 4 0.56 9(3) 1.70 95.13369 0.86631 5 4 0 16 1 4 0.54 10(1) 1.60 94.03163 1.96837 5 0 0 20 0 4 0.56 11(2) 1.60 94.03163 1.96837 5 0 0 20 0 4 0.56 12(1) 1.50 94.03163 1.96837 5 0 0 20 0 4 0.56 13(2) 1.50 94.03163 1.96837 5 0 0 20 0 4 0.56 14(1) 1.90 95.13369 0.86631 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 39.13370 ( 97.834% of 40) ================== ============================ Total Lewis 95.13369 ( 99.098% of 96) ----------------------------------------------------- Valence non-Lewis 0.83904 ( 0.874% of 96) Rydberg non-Lewis 0.02727 ( 0.028% of 96) ================== ============================ Total non-Lewis 0.86631 ( 0.902% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95898) BD ( 1)Sb 1 - F 2 ( 16.36%) 0.4045*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%) 0.9145* F 2 s( 10.70%)p 8.34( 89.30%) 0.0000 -0.3271 -0.0031 0.0000 0.0000 0.9450 0.0007 0.0000 0.0000 2. (1.95898) BD ( 1)Sb 1 - F 4 ( 16.36%) 0.4045*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%) 0.9145* F 4 s( 10.70%)p 8.34( 89.30%) 0.0000 -0.3271 -0.0031 0.8184 0.0006 -0.4725 -0.0004 0.0000 0.0000 3. (1.95898) BD ( 1)Sb 1 - F 5 ( 16.36%) 0.4045*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%) 0.9145* F 5 s( 10.70%)p 8.34( 89.30%) 0.0000 0.3271 0.0031 0.8184 0.0006 0.4725 0.0004 0.0000 0.0000 4. (1.92991) BD ( 1)Sb 1 - F 6 ( 14.20%) 0.3769*Sb 1 s( 14.99%)p 5.67( 85.01%) 0.3871 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.9200 0.0614 ( 85.80%) 0.9263* F 6 s( 10.27%)p 8.73( 89.73%) 0.0000 0.3205 0.0027 0.0000 0.0000 0.0000 0.0000 0.9472 0.0007 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( 89.30%)p 0.12( 10.70%) 0.0000 0.9450 0.0003 0.0000 0.0000 0.3271 -0.0005 0.0000 0.0000 11. (1.97660) 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. (1.95871) 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. (1.99194) LP ( 1) F 3 s( 89.73%)p 0.11( 10.27%) 0.0000 0.9473 0.0004 0.0000 0.0000 0.0000 0.0000 0.3205 -0.0001 14. (1.96849) 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. (1.96849) 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. (1.68118) LP ( 4) F 3 s( 10.27%)p 8.74( 89.73%) 0.0000 0.3205 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.9473 -0.0026 17. (1.99396) LP ( 1) F 4 s( 89.30%)p 0.12( 10.70%) 0.0000 0.9450 0.0003 0.2833 -0.0004 -0.1636 0.0003 0.0000 0.0000 18. (1.97660) LP ( 2) F 4 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 19. (1.95871) LP ( 3) F 4 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 20. (1.99396) LP ( 1) F 5 s( 89.30%)p 0.12( 10.70%) 0.0000 0.9450 0.0003 -0.2833 0.0004 -0.1636 0.0003 0.0000 0.0000 21. (1.97660) 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. (1.95871) 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. (1.99194) LP ( 1) F 6 s( 89.73%)p 0.11( 10.27%) 0.0000 0.9472 0.0004 0.0000 0.0000 0.0000 0.0000 -0.3205 0.0001 24. (1.96849) LP ( 2) F 6 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 25. (1.96849) LP ( 3) F 6 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 26. (0.00645) RY*( 1)Sb 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0607 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 0.0607 0.9982 0.0000 0.0000 28. (0.00566) RY*( 3)Sb 1 s( 0.03%)p99.99( 99.97%) 0.0000 0.0174 0.0000 0.0000 0.0000 0.0000 -0.0667 -0.9976 29. (0.00003) RY*( 4)Sb 1 s( 99.97%)p 0.00( 0.03%) 30. (0.00119) RY*( 1) F 2 s( 71.38%)p 0.40( 28.62%) 0.0000 -0.0007 0.8448 0.0000 0.0000 0.0021 0.5350 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( 28.62%)p 2.49( 71.38%) 33. (0.00006) RY*( 4) F 2 s( 0.00%)p 1.00(100.00%) 34. (0.00090) RY*( 1) F 3 s( 78.59%)p 0.27( 21.41%) 0.0000 0.0005 0.8865 0.0000 0.0000 0.0000 0.0000 -0.0023 0.4627 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( 21.41%)p 3.67( 78.59%) 38. (0.00119) RY*( 1) F 4 s( 71.38%)p 0.40( 28.62%) 0.0000 -0.0007 0.8448 0.0018 0.4633 -0.0010 -0.2675 0.0000 0.0000 39. (0.00048) RY*( 2) F 4 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 40. (0.00006) RY*( 3) F 4 s( 5.51%)p17.15( 94.49%) 41. (0.00007) RY*( 4) F 4 s( 23.11%)p 3.33( 76.89%) 42. (0.00119) RY*( 1) F 5 s( 71.38%)p 0.40( 28.62%) 0.0000 -0.0007 0.8448 -0.0018 -0.4633 -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( 23.11%)p 3.33( 76.89%) 46. (0.00093) RY*( 1) F 6 s( 78.77%)p 0.27( 21.23%) 0.0000 -0.0010 0.8875 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.4607 47. (0.00035) RY*( 2) F 6 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 48. (0.00035) RY*( 3) F 6 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 49. (0.00003) RY*( 4) F 6 s( 21.23%)p 3.71( 78.77%) 50. (0.22023) BD*( 1)Sb 1 - F 2 ( 83.64%) 0.9145*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%) -0.4045* F 2 s( 10.70%)p 8.34( 89.30%) 0.0000 -0.3271 -0.0031 0.0000 0.0000 0.9450 0.0007 0.0000 0.0000 51. (0.22023) BD*( 1)Sb 1 - F 4 ( 83.64%) 0.9145*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%) -0.4045* F 4 s( 10.70%)p 8.34( 89.30%) 0.0000 -0.3271 -0.0031 0.8184 0.0006 -0.4725 -0.0004 0.0000 0.0000 52. (0.22023) BD*( 1)Sb 1 - F 5 ( 83.64%) 0.9145*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%) -0.4045* F 5 s( 10.70%)p 8.34( 89.30%) 0.0000 0.3271 0.0031 0.8184 0.0006 0.4725 0.0004 0.0000 0.0000 53. (0.17833) BD*( 1)Sb 1 - F 6 ( 85.80%) 0.9263*Sb 1 s( 14.99%)p 5.67( 85.01%) 0.3871 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.9200 0.0614 ( 14.20%) -0.3769* F 6 s( 10.27%)p 8.73( 89.73%) 0.0000 0.3205 0.0027 0.0000 0.0000 0.0000 0.0000 0.9472 0.0007 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 -- -- -- 2. BD ( 1)Sb 1 - F 4 90.0 330.0 74.8 330.0 15.2 -- -- -- 3. BD ( 1)Sb 1 - F 5 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 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 21. LP ( 2) F 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 24. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 25. LP ( 3) F 6 -- -- 90.0 90.0 -- -- -- -- 50. BD*( 1)Sb 1 - F 2 90.0 90.0 74.8 90.0 15.2 -- -- -- 51. BD*( 1)Sb 1 - F 4 90.0 330.0 74.8 330.0 15.2 -- -- -- 52. BD*( 1)Sb 1 - F 5 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 2.52 0.67 0.038 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 10.15 0.73 0.080 2. BD ( 1)Sb 1 - F 4 / 29. RY*( 4)Sb 1 0.69 10.76 0.078 2. BD ( 1)Sb 1 - F 4 / 50. BD*( 1)Sb 1 - F 2 2.52 0.67 0.038 2. BD ( 1)Sb 1 - F 4 / 51. BD*( 1)Sb 1 - F 4 0.82 0.67 0.022 2. BD ( 1)Sb 1 - F 4 / 52. BD*( 1)Sb 1 - F 5 2.52 0.67 0.038 2. BD ( 1)Sb 1 - F 4 / 53. BD*( 1)Sb 1 - F 6 10.15 0.73 0.080 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 2.52 0.67 0.038 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 10.15 0.73 0.080 4. BD ( 1)Sb 1 - F 6 / 28. RY*( 3)Sb 1 0.70 1.04 0.025 4. BD ( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 2.20 10.72 0.140 4. BD ( 1)Sb 1 - F 6 / 50. BD*( 1)Sb 1 - F 2 5.46 0.63 0.054 4. BD ( 1)Sb 1 - F 6 / 51. BD*( 1)Sb 1 - F 4 5.46 0.63 0.054 4. BD ( 1)Sb 1 - F 6 / 52. BD*( 1)Sb 1 - F 5 5.46 0.63 0.054 4. BD ( 1)Sb 1 - F 6 / 53. BD*( 1)Sb 1 - F 6 0.66 0.70 0.020 10. LP ( 1) F 2 / 27. RY*( 2)Sb 1 1.03 1.51 0.035 10. LP ( 1) F 2 / 53. BD*( 1)Sb 1 - F 6 0.85 1.22 0.030 11. LP ( 2) F 2 / 53. BD*( 1)Sb 1 - F 6 6.51 0.45 0.050 12. LP ( 3) F 2 / 51. BD*( 1)Sb 1 - F 4 5.85 0.38 0.044 12. LP ( 3) F 2 / 52. BD*( 1)Sb 1 - F 5 5.85 0.38 0.044 17. LP ( 1) F 4 / 26. RY*( 1)Sb 1 0.77 1.51 0.031 17. LP ( 1) F 4 / 53. BD*( 1)Sb 1 - F 6 0.85 1.22 0.030 18. LP ( 2) F 4 / 53. BD*( 1)Sb 1 - F 6 6.51 0.45 0.050 19. LP ( 3) F 4 / 50. BD*( 1)Sb 1 - F 2 5.85 0.38 0.044 19. LP ( 3) F 4 / 52. BD*( 1)Sb 1 - F 5 5.85 0.38 0.044 20. LP ( 1) F 5 / 26. RY*( 1)Sb 1 0.77 1.51 0.031 20. LP ( 1) F 5 / 53. BD*( 1)Sb 1 - F 6 0.85 1.22 0.030 21. LP ( 2) F 5 / 53. BD*( 1)Sb 1 - F 6 6.51 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 / 51. BD*( 1)Sb 1 - F 4 5.85 0.38 0.044 23. LP ( 1) F 6 / 28. RY*( 3)Sb 1 1.07 1.54 0.036 23. LP ( 1) F 6 / 53. BD*( 1)Sb 1 - F 6 0.88 1.20 0.030 24. LP ( 2) F 6 / 51. BD*( 1)Sb 1 - F 4 4.29 0.37 0.037 24. LP ( 2) F 6 / 52. BD*( 1)Sb 1 - F 5 4.29 0.37 0.037 25. LP ( 3) F 6 / 50. BD*( 1)Sb 1 - F 2 5.72 0.37 0.043 25. LP ( 3) F 6 / 51. BD*( 1)Sb 1 - F 4 1.43 0.37 0.021 25. LP ( 3) F 6 / 52. BD*( 1)Sb 1 - F 5 1.43 0.37 0.021 50. BD*( 1)Sb 1 - F 2 / 27. RY*( 2)Sb 1 3.19 0.37 0.091 50. BD*( 1)Sb 1 - F 2 / 29. RY*( 4)Sb 1 2.21 10.09 0.401 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 / 53. BD*( 1)Sb 1 - F 6 2.51 0.07 0.026 51. BD*( 1)Sb 1 - F 4 / 26. RY*( 1)Sb 1 2.39 0.37 0.078 51. BD*( 1)Sb 1 - F 4 / 27. RY*( 2)Sb 1 0.80 0.37 0.045 51. BD*( 1)Sb 1 - F 4 / 29. RY*( 4)Sb 1 2.21 10.09 0.401 51. BD*( 1)Sb 1 - F 4 / 38. RY*( 1) F 4 1.39 1.55 0.124 51. BD*( 1)Sb 1 - F 4 / 41. RY*( 4) F 4 0.50 1.05 0.062 51. BD*( 1)Sb 1 - F 4 / 53. BD*( 1)Sb 1 - F 6 2.51 0.07 0.026 52. BD*( 1)Sb 1 - F 5 / 26. RY*( 1)Sb 1 2.39 0.37 0.078 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 0.401 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 / 53. BD*( 1)Sb 1 - F 6 2.51 0.07 0.026 53. BD*( 1)Sb 1 - F 6 / 28. RY*( 3)Sb 1 3.54 0.34 0.102 53. BD*( 1)Sb 1 - F 6 / 29. RY*( 4)Sb 1 0.72 10.02 0.254 53. BD*( 1)Sb 1 - F 6 / 46. RY*( 1) F 6 1.10 1.58 0.124 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 0.30 2.32 0.024 2. BD ( 1)Sb 1 - F 4 / 36. RY*( 3) F 3 0.07 1.57 0.010 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 0.31 2.28 0.024 4. BD ( 1)Sb 1 - F 6 / 37. RY*( 4) F 3 0.10 1.70 0.012 11. LP ( 2) F 2 / 35. RY*( 2) F 3 0.07 1.29 0.009 18. LP ( 2) F 4 / 36. RY*( 3) F 3 0.05 1.29 0.008 21. LP ( 2) F 5 / 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 0.20 1.65 0.049 51. BD*( 1)Sb 1 - F 4 / 37. RY*( 4) F 3 0.16 1.07 0.035 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 0.30 1.58 0.065 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 0.91 24.45 0.141 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 1.62 24.52 0.186 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 4.70 1.13 0.069 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 10.08 1.20 0.103 14. LP ( 2) F 3 / 39. RY*( 2) F 4 0.07 1.28 0.008 14. LP ( 2) F 3 / 43. RY*( 2) F 5 0.07 1.28 0.008 14. LP ( 2) F 3 / 51. BD*( 1)Sb 1 - F 4 4.29 0.37 0.037 14. LP ( 2) F 3 / 52. BD*( 1)Sb 1 - F 5 4.29 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 5.72 0.37 0.043 15. LP ( 3) F 3 / 51. BD*( 1)Sb 1 - F 4 1.43 0.37 0.021 15. LP ( 3) F 3 / 52. BD*( 1)Sb 1 - F 5 1.43 0.37 0.021 16. LP ( 4) F 3 / 28. RY*( 3)Sb 1 0.64 0.93 0.024 16. LP ( 4) F 3 / 29. RY*( 4)Sb 1 4.90 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 / 41. RY*( 4) F 4 0.09 1.57 0.011 16. LP ( 4) F 3 / 45. RY*( 4) F 5 0.09 1.57 0.011 16. LP ( 4) F 3 / 50. BD*( 1)Sb 1 - F 2 37.00 0.52 0.127 16. LP ( 4) F 3 / 51. BD*( 1)Sb 1 - F 4 37.00 0.52 0.127 16. LP ( 4) F 3 / 52. BD*( 1)Sb 1 - F 5 37.00 0.52 0.127 16. LP ( 4) F 3 / 53. BD*( 1)Sb 1 - F 6 29.60 0.59 0.122 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 1.95898 -0.76301 53(g),51(g),52(g),50(g) 29(g),34(r),35(r) 2. BD ( 1)Sb 1 - F 4 1.95898 -0.76301 53(g),50(g),52(g),51(g) 29(g),34(r),36(r) 3. BD ( 1)Sb 1 - F 5 1.95898 -0.76301 53(g),50(g),51(g),52(g) 29(g),34(r),36(r) 4. BD ( 1)Sb 1 - F 6 1.92991 -0.72756 50(g),51(g),52(g),29(g) 28(g),53(g),34(r),37(r) 5. CR ( 1) F 2 2.00000 -24.56864 7. CR ( 1) F 4 2.00000 -24.56864 8. CR ( 1) F 5 2.00000 -24.56864 9. CR ( 1) F 6 2.00000 -24.55128 10. LP ( 1) F 2 1.99396 -1.24440 27(v),53(v) 11. LP ( 2) F 2 1.97660 -0.48008 53(v),35(r) 12. LP ( 3) F 2 1.95871 -0.48203 51(v),52(v) 17. LP ( 1) F 4 1.99396 -1.24440 53(v),26(v) 18. LP ( 2) F 4 1.97660 -0.48008 53(v),36(r) 19. LP ( 3) F 4 1.95871 -0.48203 50(v),52(v) 20. LP ( 1) F 5 1.99396 -1.24440 53(v),26(v) 21. LP ( 2) F 5 1.97660 -0.48008 53(v),36(r) 22. LP ( 3) F 5 1.95871 -0.48203 50(v),51(v) 23. LP ( 1) F 6 1.99194 -1.23162 28(v),53(g) 24. LP ( 2) F 6 1.96849 -0.46431 51(v),52(v) 25. LP ( 3) F 6 1.96849 -0.46431 50(v),51(v),52(v) 26. RY*( 1)Sb 1 0.00645 0.26800 27. RY*( 2)Sb 1 0.00645 0.26800 28. RY*( 3)Sb 1 0.00566 0.31220 29. RY*( 4)Sb 1 0.00003 9.99516 30. RY*( 1) F 2 0.00119 1.45360 31. RY*( 2) F 2 0.00048 0.81801 32. RY*( 3) F 2 0.00007 0.99197 33. RY*( 4) F 2 0.00006 0.80544 38. RY*( 1) F 4 0.00119 1.45360 39. RY*( 2) F 4 0.00048 0.81801 40. RY*( 3) F 4 0.00006 0.84134 41. RY*( 4) F 4 0.00007 0.95606 42. RY*( 1) F 5 0.00119 1.45360 43. RY*( 2) F 5 0.00048 0.81801 44. RY*( 3) F 5 0.00006 0.84134 45. RY*( 4) F 5 0.00007 0.95606 46. RY*( 1) F 6 0.00093 1.55271 47. RY*( 2) F 6 0.00035 0.80657 48. RY*( 3) F 6 0.00035 0.80657 49. RY*( 4) F 6 0.00003 0.96903 50. BD*( 1)Sb 1 - F 2 0.22023 -0.09786 52(g),51(g),27(g),29(g) 53(g),30(g),32(g),34(r) 37(r) 51. BD*( 1)Sb 1 - F 4 0.22023 -0.09786 52(g),50(g),26(g),29(g) 53(g),38(g),27(g),41(g) 34(r),37(r) 52. BD*( 1)Sb 1 - F 5 0.22023 -0.09786 50(g),51(g),26(g),29(g) 53(g),42(g),27(g),45(g) 34(r),37(r) 53. BD*( 1)Sb 1 - F 6 0.17833 -0.02906 28(g),50(g),51(g),52(g) 46(g),29(g),34(r) ------------------------------- Total Lewis 85.52360 ( 98.9991%) Valence non-Lewis 0.83904 ( 0.9712%) Rydberg non-Lewis 0.02565 ( 0.0297%) ------------------------------- Total unit 1 86.38828 (100.0000%) Charge unit 1 0.61172 Molecular unit 2 (F) 6. CR ( 1) F 3 2.00000 -24.55128 53(r),50(r),51(r),52(r) 28(r) 13. LP ( 1) F 3 1.99194 -1.23166 53(r),50(r),51(r),52(r) 28(r) 14. LP ( 2) F 3 1.96849 -0.46431 51(r),52(r),39(r),43(r) 15. LP ( 3) F 3 1.96849 -0.46431 50(r),51(r),52(r),31(r) 16. LP ( 4) F 3 1.68118 -0.61495 50(r),51(r),52(r),53(r) 29(r),34(g),28(r),32(r) 41(r),45(r) 34. RY*( 1) F 3 0.00090 1.55220 35. RY*( 2) F 3 0.00035 0.80657 36. RY*( 3) F 3 0.00035 0.80657 37. RY*( 4) F 3 0.00003 0.96993 ------------------------------- Total Lewis 9.61009 ( 99.9831%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00163 ( 0.0169%) ------------------------------- Total unit 2 9.61172 (100.0000%) Charge unit 2 -0.61172 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 --- -0.0101 -0.0039 -0.0014 1.9051 3.7830 3.7902 Low frequencies --- 94.4583 94.4583 236.7257 Diagonal vibrational polarizability: 36.3974346 36.3979435 31.0214655 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 -- 94.4583 94.4583 236.7257 Red. masses -- 19.0594 19.0594 23.7823 Frc consts -- 0.1002 0.1002 0.7852 IR Inten -- 0.6093 0.6093 63.8491 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 0.13 0.31 0.00 -0.31 -0.50 0.00 -0.27 -0.24 0.00 5 9 0.14 -0.31 0.00 0.31 -0.49 0.00 0.27 -0.24 0.00 6 9 -0.39 0.00 0.00 0.00 0.39 0.00 0.00 -0.57 0.00 4 5 6 E' E" E" Frequencies -- 236.7261 247.4808 247.4812 Red. masses -- 23.7823 18.9984 18.9984 Frc consts -- 0.7852 0.6856 0.6856 IR Inten -- 63.8482 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 0.07 -0.27 0.00 0.00 0.00 0.54 0.00 0.00 -0.31 5 9 0.07 0.27 0.00 0.00 0.00 -0.54 0.00 0.00 -0.31 6 9 -0.57 0.00 0.00 -0.46 0.00 0.00 0.00 -0.46 0.00 7 8 9 A2" A1' A1' Frequencies -- 258.5701 572.3276 586.7827 Red. masses -- 22.9308 18.9984 18.9984 Frc consts -- 0.9033 3.6665 3.8541 IR Inten -- 65.6974 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 -0.28 0.00 0.00 0.51 0.00 3 9 0.00 0.00 0.19 0.00 0.00 0.62 0.00 0.00 0.34 4 9 0.00 0.00 -0.54 -0.24 0.14 0.00 0.44 -0.25 0.00 5 9 0.00 0.00 -0.54 0.24 0.14 0.00 -0.44 -0.25 0.00 6 9 0.00 0.00 0.19 0.00 0.00 -0.62 0.00 0.00 -0.34 10 11 12 A2" E' E' Frequencies -- 641.1328 646.3429 646.3434 Red. masses -- 23.7291 22.7935 22.7935 Frc consts -- 5.7468 5.6103 5.6103 IR Inten -- 69.9198 60.5175 60.5175 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 0.00 0.34 -0.22 0.00 -0.61 0.34 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 -0.69 0.00 0.00 0.00 0.00 0.00 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 -- 732.15227 860.44646 860.44646 X 0.00000 0.70711 0.70711 Y 0.00000 -0.70711 0.70711 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) 0.11830 0.10066 0.10066 Rotational constants (GHZ): 2.46498 2.09745 2.09745 Zero-point vibrational energy 26968.8 (Joules/Mol) 6.44570 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.90 135.90 340.60 340.60 356.07 (Kelvin) 356.07 372.02 823.45 844.25 922.45 929.94 929.94 Zero-point correction= 0.010272 (Hartree/Particle) Thermal correction to Energy= 0.017815 Thermal correction to Enthalpy= 0.018759 Thermal correction to Gibbs Free Energy= -0.021295 Sum of electronic and zero-point Energies= -504.710457 Sum of electronic and thermal Energies= -504.702915 Sum of electronic and thermal Enthalpies= -504.701970 Sum of electronic and thermal Free Energies= -504.742024 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.179 23.687 84.301 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.012 Rotational 0.889 2.981 24.225 Vibrational 9.401 17.725 18.064 Vibration 1 0.603 1.953 3.566 Vibration 2 0.603 1.953 3.566 Vibration 3 0.656 1.785 1.827 Vibration 4 0.656 1.785 1.827 Vibration 5 0.661 1.767 1.748 Vibration 6 0.661 1.767 1.748 Vibration 7 0.667 1.748 1.671 Vibration 8 0.929 1.091 0.500 Vibration 9 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.623778D+10 9.795030 22.553891 Total V=0 0.330942D+15 14.519752 33.432966 Vib (Bot) 0.113891D-02 -2.943511 -6.777684 Vib (Bot) 1 0.217495D+01 0.337448 0.777004 Vib (Bot) 2 0.217495D+01 0.337448 0.777004 Vib (Bot) 3 0.829533D+00 -0.081167 -0.186893 Vib (Bot) 4 0.829531D+00 -0.081167 -0.186895 Vib (Bot) 5 0.789571D+00 -0.102609 -0.236265 Vib (Bot) 6 0.789570D+00 -0.102609 -0.236267 Vib (Bot) 7 0.751703D+00 -0.123953 -0.285413 Vib (Bot) 8 0.268293D+00 -0.571391 -1.315676 Vib (Bot) 9 0.257925D+00 -0.588507 -1.355087 Vib (V=0) 0.604242D+02 1.781211 4.101390 Vib (V=0) 1 0.273168D+01 0.436430 1.004916 Vib (V=0) 2 0.273168D+01 0.436430 1.004916 Vib (V=0) 3 0.146857D+01 0.166894 0.384288 Vib (V=0) 4 0.146857D+01 0.166894 0.384287 Vib (V=0) 5 0.143457D+01 0.156722 0.360866 Vib (V=0) 6 0.143457D+01 0.156722 0.360865 Vib (V=0) 7 0.140281D+01 0.146998 0.338474 Vib (V=0) 8 0.106743D+01 0.028341 0.065257 Vib (V=0) 9 0.106261D+01 0.026372 0.060724 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124687D+09 8.095822 18.641318 Rotational 0.439258D+05 4.642720 10.690257 ***** 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 0.000000000 0.000002630 0.000000000 3 9 0.000000000 0.000000000 -0.000008905 4 9 0.000002278 -0.000001315 0.000000000 5 9 -0.000002278 -0.000001315 0.000000000 6 9 0.000000000 0.000000000 0.000008905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008905 RMS 0.000003157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008905 RMS 0.000002793 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 --- 0.01437 0.01494 0.04735 0.06424 0.08693 Eigenvalues --- 0.12150 0.14124 0.22966 0.23550 0.24471 Eigenvalues --- 0.24480 0.24755 Angle between quadratic step and forces= 0.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58411 0.00000 0.00000 0.00001 0.00001 3.58412 R2 3.60705 -0.00001 0.00000 -0.00004 -0.00004 3.60702 R3 3.58411 0.00000 0.00000 0.00001 0.00001 3.58412 R4 3.58411 0.00000 0.00000 0.00001 0.00001 3.58412 R5 3.60705 -0.00001 0.00000 -0.00004 -0.00004 3.60702 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.803784D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8966 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9088 -DE/DX = 0.0 ! ! R3 R(1,4) 1.8966 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8966 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9088 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 120.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 120.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-025|Freq|RB3LYP|LANL2DZ|F5Sb1|MAA218|22 -Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LA NL2DZ Freq||Title Card Required||0,1|Sb,0.,0.0000000009,0.|F,-0.000000 0021,1.8966301926,0.|F,0.,0.0000000009,1.9087707888|F,1.6425299287,-0. 9483150931,0.|F,-1.6425299265,-0.9483150968,0.|F,0.,0.0000000009,-1.90 87707888||Version=EM64W-G09RevD.01|State=1-A1'|HF=-504.7207292|RMSD=0. 000e+000|RMSF=3.157e-006|ZeroPoint=0.0102719|Thermal=0.0178147|Dipole= 0.,0.,0.|DipoleDeriv=2.6092436,0.,0.,0.,2.6092556,0.,0.,0.,2.7196811,- 0.486921,0.,0.,0.,-0.5603264,0.,0.,0.,-0.5570216,-0.5191866,0.,0.,0.,- 0.519188,-0.0000002,0.,-0.0000111,-0.524305,-0.5419749,0.0317844,0.,0. 0317849,-0.5052745,0.,0.,0.,-0.5570232,-0.5419749,-0.0317844,0.,-0.031 7849,-0.5052745,0.,0.,0.,-0.5570232,-0.5191866,0.,0.,0.,-0.519188,0.00 00002,0.,0.0000111,-0.524305|Polar=27.1981154,0.,27.1981089,0.,0.,30.9 178005|PG=D03H [O(Sb1),C3(F1.F1),3C2(F1)]|NImag=0||0.43893333,0.,0.438 92928,0.,0.,0.50709147,-0.02479950,0.,0.,0.00800960,0.,-0.23599219,0., 0.,0.24387054,0.,0.,-0.02603002,0.,0.,0.02866547,-0.02387011,0.,0.,0.0 0544808,0.,0.,0.02070572,0.,-0.02386949,-0.00000017,0.,-0.00465018,0.0 1256656,0.,0.02070578,0.,-0.00000273,-0.21450031,0.,0.00206319,-0.0046 7771,0.,0.00000031,0.23339025,-0.18319541,0.09145030,0.,0.00294679,0.0 0095085,0.,-0.00212536,0.00437253,0.00178594,0.18490531,0.09144994,-0. 07759837,0.,0.00292151,0.00071109,0.,0.00437254,0.00292361,-0.00103106 ,-0.10213079,0.06697483,0.,0.,-0.02603022,0.,0.,0.00335999,0.01088289, -0.00628325,-0.00467759,0.,0.,0.02866547,-0.18319541,-0.09145031,0.,0. 00294679,-0.00095085,0.,-0.00212536,-0.00437253,-0.00178594,-0.0004067 7,-0.00098533,0.,0.18490531,-0.09144994,-0.07759837,0.,-0.00292151,0.0 0071109,0.,-0.00437254,0.00292361,-0.00103106,0.00098533,0.00406464,0. ,0.10213079,0.06697483,0.,0.,-0.02603022,0.,0.,0.00335999,-0.01088289, -0.00628325,-0.00467759,0.,0.,0.00335999,0.,0.,0.02866547,-0.02387011, 0.,0.,0.00544808,0.,0.,0.00196652,0.,0.,-0.00212536,0.00437254,-0.0108 8289,-0.00212536,-0.00437254,0.01088289,0.02070572,0.,-0.02386949,0.00 000017,0.,-0.00465018,-0.01256656,0.,0.00196648,0.00000025,0.00437253, 0.00292361,0.00628325,-0.00437253,0.00292361,0.00628325,0.,0.02070578, 0.,0.00000273,-0.21450031,0.,-0.00206319,-0.00467771,0.,-0.00000025,-0 .00485729,-0.00178594,0.00103106,-0.00467759,0.00178594,0.00103106,-0. 00467759,0.,-0.00000031,0.23339025||0.,0.,0.,0.,-0.00000263,0.,0.,0.,0 .00000891,-0.00000228,0.00000132,0.,0.00000228,0.00000132,0.,0.,0.,-0. 00000891|||@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 11:14:39 2019.