Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Mar-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\nwc18\1styearlab\nwc18_clf5_opt_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- ClF5 optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. -0.22785 F 0. 0. 1.34179 F 0. 1.56998 -0.22785 F -1.56998 0. -0.22785 F 1.56998 0. -0.22785 F 0. -1.56998 -0.22785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5696 estimate D2E/DX2 ! ! R2 R(1,3) 1.57 estimate D2E/DX2 ! ! R3 R(1,4) 1.57 estimate D2E/DX2 ! ! R4 R(1,5) 1.57 estimate D2E/DX2 ! ! R5 R(1,6) 1.57 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 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(4,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A9 L(3,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A10 L(4,1,5,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! A12 L(4,1,5,2,-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(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,5) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.227850 2 9 0 0.000000 0.000000 1.341786 3 9 0 0.000000 1.569977 -0.227850 4 9 0 -1.569977 0.000000 -0.227850 5 9 0 1.569977 0.000000 -0.227850 6 9 0 0.000000 -1.569977 -0.227850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.569636 0.000000 3 F 1.569977 2.220042 0.000000 4 F 1.569977 2.220042 2.220283 0.000000 5 F 1.569977 2.220042 2.220283 3.139955 0.000000 6 F 1.569977 2.220042 3.139955 2.220283 2.220283 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 0.000000 0.000000 0.227850 2 9 0 0.000000 0.000000 -1.341786 3 9 0 0.000000 1.569977 0.227850 4 9 0 1.569977 0.000000 0.227850 5 9 0 -1.569977 0.000000 0.227850 6 9 0 0.000000 -1.569977 0.227850 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7821958 3.7821958 2.6980702 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 439.6155057618 Hartrees. 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. NBasis= 94 RedAO= T EigKep= 2.16D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (E) (E) (B1) (B2) (E) (E) (B1) (A2) (A1) (B2) (B2) (E) (E) (A1) (E) (E) (E) (E) (B1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (B2) (B2) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.926426498 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (E) (E) (B1) (B2) (B1) (E) (E) (A1) (A2) (B2) (B2) (A1) (E) (E) (E) (E) (E) (E) (B1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (B2) (B2) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.95801 -24.80605 -24.73728 -24.73727 -24.73727 Alpha occ. eigenvalues -- -24.73727 -9.82095 -7.58482 -7.58482 -7.57359 Alpha occ. eigenvalues -- -1.42819 -1.27140 -1.26844 -1.26844 -1.20820 Alpha occ. eigenvalues -- -0.89564 -0.68144 -0.68144 -0.67893 -0.53518 Alpha occ. eigenvalues -- -0.53518 -0.53445 -0.50351 -0.48153 -0.44719 Alpha occ. eigenvalues -- -0.44719 -0.44329 -0.44058 -0.44058 -0.40324 Alpha occ. eigenvalues -- -0.30502 Alpha virt. eigenvalues -- -0.09683 0.03766 0.03766 0.32476 0.38658 Alpha virt. eigenvalues -- 0.38658 0.39305 0.51910 0.54628 0.54628 Alpha virt. eigenvalues -- 0.85343 0.90934 1.06793 1.07410 1.07866 Alpha virt. eigenvalues -- 1.08904 1.08904 1.12025 1.13202 1.13202 Alpha virt. eigenvalues -- 1.18878 1.25002 1.25002 1.27839 1.39048 Alpha virt. eigenvalues -- 1.40736 1.40736 1.42764 1.44597 1.66177 Alpha virt. eigenvalues -- 1.66177 1.68454 1.70554 1.79396 1.80238 Alpha virt. eigenvalues -- 1.80238 1.83185 1.83661 1.94511 1.95452 Alpha virt. eigenvalues -- 1.96404 1.97388 1.97388 1.98722 1.98722 Alpha virt. eigenvalues -- 2.02245 2.02245 2.02291 2.08384 2.11649 Alpha virt. eigenvalues -- 2.11649 2.23525 2.50884 2.50884 2.69604 Alpha virt. eigenvalues -- 2.81907 3.04107 3.90777 3.91408 4.57543 Alpha virt. eigenvalues -- 4.86748 4.86748 6.30748 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.95801 -24.80605 -24.73728 -24.73727 -24.73727 1 1 Cl 1S 0.99602 0.00000 -0.00001 0.00000 0.00000 2 2S 0.01520 0.00004 -0.00002 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00016 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00015 0.00013 0.00001 0.00000 0.00000 6 3S -0.02082 -0.00029 -0.00123 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00049 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00004 -0.00045 -0.00004 0.00000 0.00000 10 4S 0.00003 -0.00140 -0.00058 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00175 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00056 0.00056 -0.00016 0.00000 0.00000 14 5XX 0.00778 0.00015 0.00110 -0.00078 0.00000 15 5YY 0.00778 0.00015 0.00110 0.00078 0.00000 16 5ZZ 0.00770 0.00083 0.00029 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00006 0.99295 0.00004 0.00000 0.00000 21 2S -0.00033 0.01943 0.00021 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00001 0.00067 0.00001 0.00000 0.00000 25 3S 0.00147 0.01595 -0.00043 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00031 -0.00009 -0.00012 0.00000 0.00000 29 4XX -0.00022 -0.00820 0.00005 0.00010 0.00000 30 4YY -0.00022 -0.00820 0.00005 -0.00010 0.00000 31 4ZZ -0.00038 -0.00850 0.00005 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.00002 -0.00003 0.49651 0.49650 0.00000 36 2S -0.00008 -0.00006 0.01002 0.00987 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 38 2PY -0.00001 0.00000 -0.00032 -0.00031 0.00000 39 2PZ 0.00001 -0.00002 -0.00003 -0.00003 0.00000 40 3S 0.00060 0.00040 0.00719 0.00741 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 42 3PY -0.00014 -0.00006 0.00025 0.00016 0.00000 43 3PZ -0.00008 0.00011 0.00003 0.00001 0.00000 44 4XX -0.00004 -0.00003 -0.00400 -0.00391 0.00000 45 4YY -0.00025 -0.00007 -0.00419 -0.00421 0.00000 46 4ZZ -0.00005 -0.00014 -0.00390 -0.00401 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00011 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00002 -0.00010 -0.00001 0.00000 0.00000 50 4 F 1S -0.00002 -0.00003 0.49651 -0.49650 0.70204 51 2S -0.00008 -0.00006 0.01002 -0.00987 0.01333 52 2PX -0.00001 0.00000 -0.00032 0.00031 -0.00037 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00001 -0.00002 -0.00003 0.00003 -0.00004 55 3S 0.00060 0.00040 0.00719 -0.00741 0.01276 56 3PX -0.00014 -0.00006 0.00025 -0.00016 -0.00023 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ -0.00008 0.00011 0.00003 -0.00001 0.00001 59 4XX -0.00025 -0.00007 -0.00419 0.00421 -0.00621 60 4YY -0.00004 -0.00003 -0.00400 0.00391 -0.00612 61 4ZZ -0.00005 -0.00014 -0.00390 0.00401 -0.00612 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00002 -0.00010 -0.00001 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S -0.00002 -0.00003 0.49651 -0.49650 -0.70204 66 2S -0.00008 -0.00006 0.01002 -0.00987 -0.01333 67 2PX 0.00001 0.00000 0.00032 -0.00031 -0.00037 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00001 -0.00002 -0.00003 0.00003 0.00004 70 3S 0.00060 0.00040 0.00719 -0.00741 -0.01276 71 3PX 0.00014 0.00006 -0.00025 0.00016 -0.00023 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ -0.00008 0.00011 0.00003 -0.00001 -0.00001 74 4XX -0.00025 -0.00007 -0.00419 0.00421 0.00621 75 4YY -0.00004 -0.00003 -0.00400 0.00391 0.00612 76 4ZZ -0.00005 -0.00014 -0.00390 0.00401 0.00612 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00002 0.00010 0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S -0.00002 -0.00003 0.49651 0.49650 0.00000 81 2S -0.00008 -0.00006 0.01002 0.00987 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 83 2PY 0.00001 0.00000 0.00032 0.00031 0.00000 84 2PZ 0.00001 -0.00002 -0.00003 -0.00003 0.00000 85 3S 0.00060 0.00040 0.00719 0.00741 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 87 3PY 0.00014 0.00006 -0.00025 -0.00016 0.00000 88 3PZ -0.00008 0.00011 0.00003 0.00001 0.00000 89 4XX -0.00004 -0.00003 -0.00400 -0.00391 0.00000 90 4YY -0.00025 -0.00007 -0.00419 -0.00421 0.00000 91 4ZZ -0.00005 -0.00014 -0.00390 -0.00401 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 -0.00011 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ -0.00002 0.00010 0.00001 0.00000 0.00000 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -24.73727 -9.82095 -7.58482 -7.58482 -7.57359 1 1 Cl 1S 0.00000 -0.28488 0.00000 0.00000 -0.00698 2 2S 0.00000 1.02333 0.00000 0.00000 0.02634 3 2PX 0.00000 0.00000 0.99081 0.00000 0.00000 4 2PY -0.00016 0.00000 0.00000 0.99081 0.00000 5 2PZ 0.00000 -0.02357 0.00000 0.00000 0.99099 6 3S 0.00000 0.06389 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03029 0.00000 0.00000 8 3PY 0.00049 0.00000 0.00000 0.03029 0.00000 9 3PZ 0.00000 -0.00289 0.00000 0.00000 0.02836 10 4S 0.00000 -0.00835 0.00000 0.00000 -0.01131 11 4PX 0.00000 0.00000 -0.00201 0.00000 0.00000 12 4PY -0.00175 0.00000 0.00000 -0.00201 0.00000 13 4PZ 0.00000 0.00047 0.00000 0.00000 -0.00116 14 5XX 0.00000 -0.01183 0.00000 0.00000 0.00280 15 5YY 0.00000 -0.01183 0.00000 0.00000 0.00280 16 5ZZ 0.00000 -0.01322 0.00000 0.00000 -0.00341 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00187 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1.99323 51 2S 0.95797 52 2PX 0.93596 53 2PY 1.18714 54 2PZ 1.17633 55 3S 0.97793 56 3PX 0.55658 57 3PY 0.74443 58 3PZ 0.74680 59 4XX 0.04036 60 4YY 0.00631 61 4ZZ 0.00627 62 4XY 0.00488 63 4XZ 0.00530 64 4YZ 0.00028 65 5 F 1S 1.99323 66 2S 0.95797 67 2PX 0.93596 68 2PY 1.18714 69 2PZ 1.17633 70 3S 0.97793 71 3PX 0.55658 72 3PY 0.74443 73 3PZ 0.74680 74 4XX 0.04036 75 4YY 0.00631 76 4ZZ 0.00627 77 4XY 0.00488 78 4XZ 0.00530 79 4YZ 0.00028 80 6 F 1S 1.99323 81 2S 0.95797 82 2PX 1.18714 83 2PY 0.93596 84 2PZ 1.17633 85 3S 0.97793 86 3PX 0.74443 87 3PY 0.55658 88 3PZ 0.74680 89 4XX 0.00631 90 4YY 0.04036 91 4ZZ 0.00627 92 4XY 0.00488 93 4XZ 0.00028 94 4YZ 0.00530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 15.243595 0.143915 -0.003501 -0.003501 -0.003501 -0.003501 2 F 0.143915 9.241819 -0.029580 -0.029580 -0.029580 -0.029580 3 F -0.003501 -0.029580 9.392049 -0.011017 -0.011017 0.002836 4 F -0.003501 -0.029580 -0.011017 9.392049 0.002836 -0.011017 5 F -0.003501 -0.029580 -0.011017 0.002836 9.392049 -0.011017 6 F -0.003501 -0.029580 0.002836 -0.011017 -0.011017 9.392049 Mulliken charges: 1 1 Cl 1.626493 2 F -0.267413 3 F -0.339770 4 F -0.339770 5 F -0.339770 6 F -0.339770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.626493 2 F -0.267413 3 F -0.339770 4 F -0.339770 5 F -0.339770 6 F -0.339770 Electronic spatial extent (au): = 466.8874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1211 Tot= 0.1211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9801 YY= -37.9801 ZZ= -34.7677 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0708 YY= -1.0708 ZZ= 2.1416 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4129 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1840 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1840 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.8078 YYYY= -165.8078 ZZZZ= -79.1422 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.8615 XXZZ= -40.4899 YYZZ= -40.4899 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.396155057618D+02 E-N=-3.159456139720D+03 KE= 9.552737826790D+02 Symmetry A1 KE= 6.452387796678D+02 Symmetry A2 KE= 1.273294072995D+01 Symmetry B1 KE= 1.486510311406D+02 Symmetry B2 KE= 1.486510311406D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.958010 136.912929 2 (A1)--O -24.806053 37.081085 3 (A1)--O -24.737276 37.081583 4 (B2)--O -24.737274 37.082062 5 (E)--O -24.737271 37.077416 6 (E)--O -24.737271 37.077416 7 (A1)--O -9.820948 21.595604 8 (E)--O -7.584823 20.546501 9 (E)--O -7.584823 20.546501 10 (A1)--O -7.573587 20.563649 11 (A1)--O -1.428189 3.159915 12 (A1)--O -1.271404 3.871805 13 (E)--O -1.268437 3.642837 14 (E)--O -1.268437 3.642837 15 (B2)--O -1.208196 4.050599 16 (A1)--O -0.895639 4.311077 17 (E)--O -0.681443 3.258973 18 (E)--O -0.681443 3.258973 19 (A1)--O -0.678926 3.064345 20 (E)--O -0.535184 2.990523 21 (E)--O -0.535184 2.990523 22 (B1)--O -0.534454 2.722944 23 (B2)--O -0.503507 3.308687 24 (A1)--O -0.481533 3.160954 25 (E)--O -0.447192 3.326820 26 (E)--O -0.447192 3.326820 27 (B2)--O -0.443293 3.345938 28 (E)--O -0.440581 3.482445 29 (E)--O -0.440581 3.482445 30 (A2)--O -0.403237 3.643526 31 (A1)--O -0.305022 4.029156 32 (A1)--V -0.096828 4.964307 33 (E)--V 0.037663 5.160785 34 (E)--V 0.037663 5.160785 35 (A1)--V 0.324761 2.350541 36 (E)--V 0.386579 2.047443 37 (E)--V 0.386579 2.047443 38 (A1)--V 0.393050 2.131425 39 (B1)--V 0.519101 3.194529 40 (E)--V 0.546285 3.176953 41 (E)--V 0.546285 3.176953 42 (A1)--V 0.853429 3.167873 43 (B2)--V 0.909340 3.374118 44 (B2)--V 1.067934 3.775356 45 (A1)--V 1.074102 3.964972 46 (B1)--V 1.078657 4.120394 47 (E)--V 1.089042 4.130605 48 (E)--V 1.089042 4.130605 49 (A1)--V 1.120253 4.139407 50 (E)--V 1.132022 4.145695 51 (E)--V 1.132022 4.145695 52 (B2)--V 1.188776 4.461859 53 (E)--V 1.250016 4.293977 54 (E)--V 1.250016 4.293977 55 (A1)--V 1.278390 3.697500 56 (A2)--V 1.390484 4.313477 57 (E)--V 1.407360 4.051043 58 (E)--V 1.407360 4.051043 59 (A1)--V 1.427637 3.583888 60 (B2)--V 1.445971 3.321076 61 (E)--V 1.661766 2.764606 62 (E)--V 1.661766 2.764606 63 (B1)--V 1.684542 2.718351 64 (B2)--V 1.705539 2.917779 65 (B1)--V 1.793955 2.848642 66 (E)--V 1.802378 2.848126 67 (E)--V 1.802378 2.848126 68 (A1)--V 1.831846 3.018902 69 (A2)--V 1.836613 2.860718 70 (B2)--V 1.945107 3.487178 71 (B2)--V 1.954520 3.127511 72 (A1)--V 1.964035 3.810368 73 (E)--V 1.973876 3.507448 74 (E)--V 1.973876 3.507448 75 (E)--V 1.987219 3.611248 76 (E)--V 1.987219 3.611248 77 (E)--V 2.022454 3.434332 78 (E)--V 2.022454 3.434332 79 (B1)--V 2.022913 3.440483 80 (A2)--V 2.083841 3.723471 81 (E)--V 2.116494 3.776362 82 (E)--V 2.116494 3.776362 83 (A1)--V 2.235253 5.269653 84 (E)--V 2.508845 6.343458 85 (E)--V 2.508845 6.343458 86 (A1)--V 2.696041 6.333699 87 (A1)--V 2.819066 6.179240 88 (B2)--V 3.041075 5.794391 89 (B2)--V 3.907775 10.889468 90 (A1)--V 3.914079 10.971873 91 (A1)--V 4.575427 13.727271 92 (E)--V 4.867476 13.767262 93 (E)--V 4.867476 13.767262 94 (A1)--V 6.307475 17.167796 Total kinetic energy from orbitals= 9.552737826790D+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: ClF5 optimisation Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.49722 2 Cl 1 S Cor( 2S) 1.99993 -11.15637 3 Cl 1 S Val( 3S) 1.73349 -0.94179 4 Cl 1 S Ryd( 4S) 0.02262 0.89736 5 Cl 1 S Ryd( 5S) 0.00004 4.27859 6 Cl 1 px Cor( 2p) 1.99998 -7.57752 7 Cl 1 px Val( 3p) 0.80673 -0.36521 8 Cl 1 px Ryd( 4p) 0.01162 0.51950 9 Cl 1 py Cor( 2p) 1.99998 -7.57752 10 Cl 1 py Val( 3p) 0.80673 -0.36521 11 Cl 1 py Ryd( 4p) 0.01162 0.51950 12 Cl 1 pz Cor( 2p) 1.99997 -7.56929 13 Cl 1 pz Val( 3p) 1.22440 -0.43349 14 Cl 1 pz Ryd( 4p) 0.01843 0.41893 15 Cl 1 dxy Ryd( 3d) 0.02816 0.66517 16 Cl 1 dxz Ryd( 3d) 0.02300 0.66512 17 Cl 1 dyz Ryd( 3d) 0.02300 0.66512 18 Cl 1 dx2y2 Ryd( 3d) 0.04612 0.95569 19 Cl 1 dz2 Ryd( 3d) 0.04734 0.90061 20 F 2 S Cor( 1S) 1.99997 -24.62676 21 F 2 S Val( 2S) 1.94044 -1.36879 22 F 2 S Ryd( 3S) 0.00684 1.35115 23 F 2 S Ryd( 4S) 0.00016 3.51949 24 F 2 px Val( 2p) 1.96529 -0.50355 25 F 2 px Ryd( 3p) 0.00054 1.33417 26 F 2 py Val( 2p) 1.96529 -0.50355 27 F 2 py Ryd( 3p) 0.00054 1.33417 28 F 2 pz Val( 2p) 1.49124 -0.51719 29 F 2 pz Ryd( 3p) 0.00023 3.11687 30 F 2 dxy Ryd( 3d) 0.00009 1.74631 31 F 2 dxz Ryd( 3d) 0.00263 1.85054 32 F 2 dyz Ryd( 3d) 0.00263 1.85054 33 F 2 dx2y2 Ryd( 3d) 0.00010 1.82790 34 F 2 dz2 Ryd( 3d) 0.00300 2.29873 35 F 3 S Cor( 1S) 1.99997 -24.54786 36 F 3 S Val( 2S) 1.93141 -1.31885 37 F 3 S Ryd( 3S) 0.00078 1.67572 38 F 3 S Ryd( 4S) 0.00042 3.29810 39 F 3 px Val( 2p) 1.95886 -0.45058 40 F 3 px Ryd( 3p) 0.00033 1.36192 41 F 3 py Val( 2p) 1.60453 -0.46844 42 F 3 py Ryd( 3p) 0.00048 2.73567 43 F 3 pz Val( 2p) 1.95009 -0.45143 44 F 3 pz Ryd( 3p) 0.00020 1.37580 45 F 3 dxy Ryd( 3d) 0.00233 1.88880 46 F 3 dxz Ryd( 3d) 0.00006 1.78808 47 F 3 dyz Ryd( 3d) 0.00239 1.89232 48 F 3 dx2y2 Ryd( 3d) 0.00193 2.23343 49 F 3 dz2 Ryd( 3d) 0.00069 1.98350 50 F 4 S Cor( 1S) 1.99997 -24.54786 51 F 4 S Val( 2S) 1.93141 -1.31885 52 F 4 S Ryd( 3S) 0.00078 1.67572 53 F 4 S Ryd( 4S) 0.00042 3.29810 54 F 4 px Val( 2p) 1.60453 -0.46844 55 F 4 px Ryd( 3p) 0.00048 2.73567 56 F 4 py Val( 2p) 1.95886 -0.45058 57 F 4 py Ryd( 3p) 0.00033 1.36192 58 F 4 pz Val( 2p) 1.95009 -0.45143 59 F 4 pz Ryd( 3p) 0.00020 1.37580 60 F 4 dxy Ryd( 3d) 0.00233 1.88880 61 F 4 dxz Ryd( 3d) 0.00239 1.89232 62 F 4 dyz Ryd( 3d) 0.00006 1.78808 63 F 4 dx2y2 Ryd( 3d) 0.00193 2.23343 64 F 4 dz2 Ryd( 3d) 0.00069 1.98350 65 F 5 S Cor( 1S) 1.99997 -24.54786 66 F 5 S Val( 2S) 1.93141 -1.31885 67 F 5 S Ryd( 3S) 0.00078 1.67572 68 F 5 S Ryd( 4S) 0.00042 3.29810 69 F 5 px Val( 2p) 1.60453 -0.46844 70 F 5 px Ryd( 3p) 0.00048 2.73567 71 F 5 py Val( 2p) 1.95886 -0.45058 72 F 5 py Ryd( 3p) 0.00033 1.36192 73 F 5 pz Val( 2p) 1.95009 -0.45143 74 F 5 pz Ryd( 3p) 0.00020 1.37580 75 F 5 dxy Ryd( 3d) 0.00233 1.88880 76 F 5 dxz Ryd( 3d) 0.00239 1.89232 77 F 5 dyz Ryd( 3d) 0.00006 1.78808 78 F 5 dx2y2 Ryd( 3d) 0.00193 2.23343 79 F 5 dz2 Ryd( 3d) 0.00069 1.98350 80 F 6 S Cor( 1S) 1.99997 -24.54786 81 F 6 S Val( 2S) 1.93141 -1.31885 82 F 6 S Ryd( 3S) 0.00078 1.67572 83 F 6 S Ryd( 4S) 0.00042 3.29810 84 F 6 px Val( 2p) 1.95886 -0.45058 85 F 6 px Ryd( 3p) 0.00033 1.36192 86 F 6 py Val( 2p) 1.60453 -0.46844 87 F 6 py Ryd( 3p) 0.00048 2.73567 88 F 6 pz Val( 2p) 1.95009 -0.45143 89 F 6 pz Ryd( 3p) 0.00020 1.37580 90 F 6 dxy Ryd( 3d) 0.00233 1.88880 91 F 6 dxz Ryd( 3d) 0.00006 1.78808 92 F 6 dyz Ryd( 3d) 0.00239 1.89232 93 F 6 dx2y2 Ryd( 3d) 0.00193 2.23343 94 F 6 dz2 Ryd( 3d) 0.00069 1.98350 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 2.19685 9.99985 4.57135 0.23194 14.80315 F 2 -0.37900 1.99997 7.36226 0.01677 9.37900 F 3 -0.45446 1.99997 7.44489 0.00960 9.45446 F 4 -0.45446 1.99997 7.44489 0.00960 9.45446 F 5 -0.45446 1.99997 7.44489 0.00960 9.45446 F 6 -0.45446 1.99997 7.44489 0.00960 9.45446 ======================================================================= * Total * 0.00000 19.99972 41.71316 0.28712 62.00000 Natural Population -------------------------------------------------------- Core 19.99972 ( 99.9986% of 20) Valence 41.71316 ( 99.3170% of 42) Natural Minimal Basis 61.71288 ( 99.5369% of 62) Natural Rydberg Basis 0.28712 ( 0.4631% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.73)3p( 2.84)4S( 0.02)3d( 0.17)4p( 0.04) F 2 [core]2S( 1.94)2p( 5.42)3S( 0.01)3d( 0.01) F 3 [core]2S( 1.93)2p( 5.51)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.51)3d( 0.01) F 5 [core]2S( 1.93)2p( 5.51)3d( 0.01) F 6 [core]2S( 1.93)2p( 5.51)3d( 0.01) 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 60.93098 1.06902 10 5 0 16 5 5 0.08 2(2) 1.90 60.93098 1.06902 10 5 0 16 5 5 0.08 3(1) 1.80 60.93098 1.06902 10 5 0 16 0 5 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99972 ( 99.999% of 20) Valence Lewis 40.93125 ( 97.455% of 42) ================== ============================ Total Lewis 60.93098 ( 98.276% of 62) ----------------------------------------------------- Valence non-Lewis 0.94819 ( 1.529% of 62) Rydberg non-Lewis 0.12084 ( 0.195% of 62) ================== ============================ Total non-Lewis 1.06902 ( 1.724% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.82598) BD ( 1)Cl 1 - F 2 ( 23.87%) 0.4885*Cl 1 s( 13.77%)p 3.97( 54.60%)d 2.30( 31.63%) 0.0000 0.0000 0.3531 0.1139 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6901 0.2643 0.0000 0.0000 0.0000 0.0000 0.5624 ( 76.13%) 0.8725* F 2 s( 10.05%)p 8.93( 89.75%)d 0.02( 0.20%) 0.0000 0.3170 -0.0058 -0.0005 0.0000 0.0000 0.0000 0.0000 0.9474 0.0060 0.0000 0.0000 0.0000 0.0000 0.0443 2. (1.88176) BD ( 1)Cl 1 - F 3 ( 20.20%) 0.4494*Cl 1 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 -0.1798 0.1520 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.7049 0.0430 0.0000 0.2564 0.1545 0.0000 0.0000 0.0355 0.5000 0.3241 ( 79.80%) 0.8933* F 3 s( 13.37%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 -0.3653 -0.0126 -0.0053 0.0000 0.0000 0.9222 0.0051 0.1197 0.0008 0.0000 0.0000 -0.0110 0.0331 0.0200 3. (1.88176) BD ( 1)Cl 1 - F 4 ( 20.20%) 0.4494*Cl 1 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 -0.1798 0.1520 -0.0006 0.0000 -0.7049 0.0430 0.0000 0.0000 0.0000 0.0000 0.2564 0.1545 0.0000 0.0355 0.0000 -0.5000 0.3241 ( 79.80%) 0.8933* F 4 s( 13.37%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 -0.3653 -0.0126 -0.0053 0.9222 0.0051 0.0000 0.0000 0.1197 0.0008 0.0000 -0.0110 0.0000 -0.0331 0.0200 4. (1.88176) BD ( 1)Cl 1 - F 5 ( 20.20%) 0.4494*Cl 1 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 0.1798 -0.1520 0.0006 0.0000 -0.7049 0.0430 0.0000 0.0000 0.0000 0.0000 -0.2564 -0.1545 0.0000 0.0355 0.0000 0.5000 -0.3241 ( 79.80%) 0.8933* F 5 s( 13.37%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 0.3653 0.0126 0.0053 0.9222 0.0051 0.0000 0.0000 -0.1197 -0.0008 0.0000 -0.0110 0.0000 0.0331 -0.0200 5. (1.88176) BD ( 1)Cl 1 - F 6 ( 20.20%) 0.4494*Cl 1 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 0.1798 -0.1520 0.0006 0.0000 0.0000 0.0000 0.0000 -0.7049 0.0430 0.0000 -0.2564 -0.1545 0.0000 0.0000 0.0355 -0.5000 -0.3241 ( 79.80%) 0.8933* F 6 s( 13.37%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 0.3653 0.0126 0.0053 0.0000 0.0000 0.9222 0.0051 -0.1197 -0.0008 0.0000 0.0000 -0.0110 -0.0331 -0.0200 6. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99993) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99997) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 11. (1.99997) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99997) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99997) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99997) CR ( 1) F 6 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99581) LP ( 1)Cl 1 s( 74.43%)p 0.34( 25.38%)d 0.00( 0.19%) 0.0000 0.0000 0.8622 0.0296 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5011 0.0512 0.0000 0.0000 0.0000 0.0000 0.0435 17. (1.99695) LP ( 1) F 2 s( 89.94%)p 0.11( 10.06%)d 0.00( 0.00%) 0.0000 0.9483 -0.0020 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.3172 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0013 18. (1.96773) LP ( 2) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0351 0.0000 0.0000 0.0000 19. (1.96773) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0351 0.0000 0.0000 20. (1.99620) LP ( 1) F 3 s( 77.79%)p 0.29( 22.20%)d 0.00( 0.01%) 0.0000 0.8820 -0.0037 -0.0017 0.0000 0.0000 0.3846 -0.0002 -0.2722 0.0005 0.0000 0.0000 0.0090 0.0035 0.0029 21. (1.96108) LP ( 2) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0335 -0.0018 0.0000 0.0000 0.0000 22. (1.95522) LP ( 3) F 3 s( 8.85%)p10.29( 91.05%)d 0.01( 0.10%) -0.0001 0.2975 -0.0012 -0.0004 0.0000 0.0000 -0.0063 0.0013 0.9542 -0.0003 0.0000 0.0000 -0.0312 -0.0015 -0.0030 23. (1.99620) LP ( 1) F 4 s( 77.79%)p 0.29( 22.20%)d 0.00( 0.01%) 0.0000 0.8820 -0.0037 -0.0017 0.3846 -0.0002 0.0000 0.0000 -0.2722 0.0005 0.0000 0.0090 0.0000 -0.0035 0.0029 24. (1.96108) LP ( 2) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0028 0.0000 0.0000 -0.0335 0.0000 -0.0018 0.0000 0.0000 25. (1.95522) LP ( 3) F 4 s( 8.85%)p10.29( 91.05%)d 0.01( 0.10%) -0.0001 0.2975 -0.0012 -0.0004 -0.0063 0.0013 0.0000 0.0000 0.9542 -0.0003 0.0000 -0.0312 0.0000 0.0015 -0.0030 26. (1.99620) LP ( 1) F 5 s( 77.79%)p 0.29( 22.20%)d 0.00( 0.01%) 0.0000 0.8820 -0.0037 -0.0017 -0.3846 0.0002 0.0000 0.0000 -0.2722 0.0005 0.0000 -0.0090 0.0000 -0.0035 0.0029 27. (1.96108) LP ( 2) F 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0028 0.0000 0.0000 0.0335 0.0000 -0.0018 0.0000 0.0000 28. (1.95522) LP ( 3) F 5 s( 8.85%)p10.29( 91.05%)d 0.01( 0.10%) -0.0001 0.2975 -0.0012 -0.0004 0.0063 -0.0013 0.0000 0.0000 0.9542 -0.0003 0.0000 0.0312 0.0000 0.0015 -0.0030 29. (1.99620) LP ( 1) F 6 s( 77.79%)p 0.29( 22.20%)d 0.00( 0.01%) 0.0000 0.8820 -0.0037 -0.0017 0.0000 0.0000 -0.3846 0.0002 -0.2722 0.0005 0.0000 0.0000 -0.0090 0.0035 0.0029 30. (1.96108) LP ( 2) F 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0335 -0.0018 0.0000 0.0000 0.0000 31. (1.95522) LP ( 3) F 6 s( 8.85%)p10.29( 91.05%)d 0.01( 0.10%) -0.0001 0.2975 -0.0012 -0.0004 0.0000 0.0000 0.0063 -0.0013 0.9542 -0.0003 0.0000 0.0000 0.0312 -0.0015 -0.0030 32. (0.02816) RY*( 1)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 33. (0.02168) RY*( 2)Cl 1 s( 0.00%)p 1.00( 2.47%)d39.46( 97.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0586 0.1459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9876 0.0000 0.0000 0.0000 34. (0.02168) RY*( 3)Cl 1 s( 0.00%)p 1.00( 2.47%)d39.46( 97.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0586 0.1459 0.0000 0.0000 0.0000 0.0000 0.0000 0.9876 0.0000 0.0000 35. (0.01069) RY*( 4)Cl 1 s( 0.00%)p 1.00( 97.78%)d 0.02( 2.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0527 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1490 0.0000 0.0000 36. (0.01069) RY*( 5)Cl 1 s( 0.00%)p 1.00( 97.78%)d 0.02( 2.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0527 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1490 0.0000 0.0000 0.0000 37. (0.00810) RY*( 6)Cl 1 s( 56.15%)p 0.78( 43.66%)d 0.00( 0.19%) 0.0000 0.0000 0.0501 0.7474 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0670 -0.6573 0.0000 0.0000 0.0000 0.0000 0.0437 38. (0.00086) RY*( 7)Cl 1 s( 33.64%)p 1.20( 40.47%)d 0.77( 25.90%) 0.0000 0.0000 0.0103 0.5768 0.0593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0721 0.6320 0.0000 0.0000 0.0000 0.0000 -0.5089 39. (0.00003) RY*( 8)Cl 1 s( 99.85%)p 0.00( 0.06%)d 0.00( 0.08%) 40. (0.00703) RY*( 1) F 2 s( 99.76%)p 0.00( 0.01%)d 0.00( 0.23%) 0.0000 0.0043 0.9988 0.0023 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0477 41. (0.00071) RY*( 2) F 2 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 0.0000 0.0000 0.0000 0.0000 -0.0160 0.8582 0.0000 0.0000 0.0000 0.0000 0.0000 0.5130 0.0000 0.0000 0.0000 42. (0.00071) RY*( 3) F 2 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.8582 0.0000 0.0000 0.0000 0.0000 0.5130 0.0000 0.0000 43. (0.00033) RY*( 4) F 2 s( 44.06%)p 0.91( 40.24%)d 0.36( 15.70%) 0.0000 -0.0054 0.0232 0.6633 0.0000 0.0000 0.0000 0.0000 -0.0203 0.6340 0.0000 0.0000 0.0000 0.0000 0.3963 44. (0.00010) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 45. (0.00009) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00006) RY*( 7) F 2 s( 20.95%)p 2.79( 58.37%)d 0.99( 20.68%) 47. (0.00002) RY*( 8) F 2 s( 0.00%)p 1.00( 26.44%)d 2.78( 73.56%) 48. (0.00001) RY*( 9) F 2 s( 35.25%)p 0.04( 1.56%)d 1.79( 63.20%) 49. (0.00002) RY*(10) F 2 s( 0.00%)p 1.00( 26.44%)d 2.78( 73.56%) 50. (0.00095) RY*( 1) F 3 s( 37.35%)p 1.30( 48.74%)d 0.37( 13.91%) 0.0000 -0.0004 -0.1103 0.6011 0.0000 0.0000 0.0011 -0.6769 0.0116 0.1706 0.0000 0.0000 0.3129 0.2006 -0.0318 51. (0.00066) RY*( 2) F 3 s( 70.58%)p 0.04( 3.11%)d 0.37( 26.31%) 0.0000 0.0039 0.8295 -0.1331 0.0000 0.0000 -0.0063 -0.0013 0.0058 0.1762 0.0000 0.0000 0.1495 0.4817 0.0933 52. (0.00043) RY*( 3) F 3 s( 0.00%)p 1.00( 71.55%)d 0.40( 28.45%) 0.0000 0.0000 0.0000 0.0000 -0.0155 0.8457 0.0000 0.0000 0.0000 0.0000 -0.5295 -0.0639 0.0000 0.0000 0.0000 53. (0.00022) RY*( 4) F 3 s( 1.16%)p55.70( 64.79%)d29.27( 34.05%) 0.0000 -0.0031 0.0781 0.0743 0.0000 0.0000 0.0120 0.0251 -0.0132 0.8043 0.0000 0.0000 -0.4000 -0.2126 -0.3678 54. (0.00008) RY*( 5) F 3 s( 28.80%)p 0.09( 2.68%)d 2.38( 68.52%) 55. (0.00006) RY*( 6) F 3 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 56. (0.00003) RY*( 7) F 3 s( 14.66%)p 0.18( 2.64%)d 5.64( 82.70%) 57. (0.00001) RY*( 8) F 3 s( 5.48%)p 6.77( 37.06%)d10.49( 57.47%) 58. (0.00002) RY*( 9) F 3 s( 0.00%)p 1.00( 28.51%)d 2.51( 71.49%) 59. (0.00001) RY*(10) F 3 s( 41.96%)p 0.98( 41.27%)d 0.40( 16.77%) 60. (0.00095) RY*( 1) F 4 s( 37.35%)p 1.30( 48.74%)d 0.37( 13.91%) 0.0000 -0.0004 -0.1103 0.6011 0.0011 -0.6769 0.0000 0.0000 0.0116 0.1706 0.0000 0.3129 0.0000 -0.2006 -0.0318 61. (0.00066) RY*( 2) F 4 s( 70.58%)p 0.04( 3.11%)d 0.37( 26.31%) 0.0000 0.0039 0.8295 -0.1331 -0.0063 -0.0013 0.0000 0.0000 0.0058 0.1762 0.0000 0.1495 0.0000 -0.4817 0.0933 62. (0.00043) RY*( 3) F 4 s( 0.00%)p 1.00( 71.55%)d 0.40( 28.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 0.8457 0.0000 0.0000 -0.5295 0.0000 -0.0639 0.0000 0.0000 63. (0.00022) RY*( 4) F 4 s( 1.16%)p55.70( 64.79%)d29.27( 34.05%) 0.0000 -0.0031 0.0781 0.0743 0.0120 0.0251 0.0000 0.0000 -0.0132 0.8043 0.0000 -0.4000 0.0000 0.2126 -0.3678 64. (0.00008) RY*( 5) F 4 s( 28.80%)p 0.09( 2.68%)d 2.38( 68.52%) 65. (0.00006) RY*( 6) F 4 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 66. (0.00003) RY*( 7) F 4 s( 14.66%)p 0.18( 2.64%)d 5.64( 82.70%) 67. (0.00001) RY*( 8) F 4 s( 41.96%)p 0.98( 41.27%)d 0.40( 16.77%) 68. (0.00002) RY*( 9) F 4 s( 0.00%)p 1.00( 28.51%)d 2.51( 71.49%) 69. (0.00001) RY*(10) F 4 s( 5.48%)p 6.77( 37.06%)d10.49( 57.47%) 70. (0.00095) RY*( 1) F 5 s( 37.35%)p 1.30( 48.74%)d 0.37( 13.91%) 0.0000 -0.0004 -0.1103 0.6011 -0.0011 0.6769 0.0000 0.0000 0.0116 0.1706 0.0000 -0.3129 0.0000 -0.2006 -0.0318 71. (0.00066) RY*( 2) F 5 s( 70.58%)p 0.04( 3.11%)d 0.37( 26.31%) 0.0000 0.0039 0.8295 -0.1331 0.0063 0.0013 0.0000 0.0000 0.0058 0.1762 0.0000 -0.1495 0.0000 -0.4817 0.0933 72. (0.00043) RY*( 3) F 5 s( 0.00%)p 1.00( 71.55%)d 0.40( 28.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 0.8457 0.0000 0.0000 0.5295 0.0000 -0.0639 0.0000 0.0000 73. (0.00022) RY*( 4) F 5 s( 1.16%)p55.70( 64.79%)d29.27( 34.05%) 0.0000 -0.0031 0.0781 0.0743 -0.0120 -0.0251 0.0000 0.0000 -0.0132 0.8043 0.0000 0.4000 0.0000 0.2126 -0.3678 74. (0.00008) RY*( 5) F 5 s( 28.80%)p 0.09( 2.68%)d 2.38( 68.52%) 75. (0.00006) RY*( 6) F 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 76. (0.00003) RY*( 7) F 5 s( 14.66%)p 0.18( 2.64%)d 5.64( 82.70%) 77. (0.00001) RY*( 8) F 5 s( 41.96%)p 0.98( 41.27%)d 0.40( 16.77%) 78. (0.00002) RY*( 9) F 5 s( 0.00%)p 1.00( 28.51%)d 2.51( 71.49%) 79. (0.00001) RY*(10) F 5 s( 5.48%)p 6.77( 37.06%)d10.49( 57.47%) 80. (0.00095) RY*( 1) F 6 s( 37.35%)p 1.30( 48.74%)d 0.37( 13.91%) 0.0000 -0.0004 -0.1103 0.6011 0.0000 0.0000 -0.0011 0.6769 0.0116 0.1706 0.0000 0.0000 -0.3129 0.2006 -0.0318 81. (0.00066) RY*( 2) F 6 s( 70.58%)p 0.04( 3.11%)d 0.37( 26.31%) 0.0000 0.0039 0.8295 -0.1331 0.0000 0.0000 0.0063 0.0013 0.0058 0.1762 0.0000 0.0000 -0.1495 0.4817 0.0933 82. (0.00043) RY*( 3) F 6 s( 0.00%)p 1.00( 71.55%)d 0.40( 28.45%) 0.0000 0.0000 0.0000 0.0000 -0.0155 0.8457 0.0000 0.0000 0.0000 0.0000 0.5295 -0.0639 0.0000 0.0000 0.0000 83. (0.00022) RY*( 4) F 6 s( 1.16%)p55.70( 64.79%)d29.27( 34.05%) 0.0000 -0.0031 0.0781 0.0743 0.0000 0.0000 -0.0120 -0.0251 -0.0132 0.8043 0.0000 0.0000 0.4000 -0.2126 -0.3678 84. (0.00008) RY*( 5) F 6 s( 28.80%)p 0.09( 2.68%)d 2.38( 68.52%) 85. (0.00006) RY*( 6) F 6 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 86. (0.00003) RY*( 7) F 6 s( 14.66%)p 0.18( 2.64%)d 5.64( 82.70%) 87. (0.00001) RY*( 8) F 6 s( 5.48%)p 6.77( 37.06%)d10.49( 57.47%) 88. (0.00002) RY*( 9) F 6 s( 0.00%)p 1.00( 28.51%)d 2.51( 71.49%) 89. (0.00001) RY*(10) F 6 s( 41.96%)p 0.98( 41.27%)d 0.40( 16.77%) 90. (0.19841) BD*( 1)Cl 1 - F 2 ( 76.13%) 0.8725*Cl 1 s( 13.77%)p 3.97( 54.60%)d 2.30( 31.63%) 0.0000 0.0000 0.3531 0.1139 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6901 0.2643 0.0000 0.0000 0.0000 0.0000 0.5624 ( 23.87%) -0.4885* F 2 s( 10.05%)p 8.93( 89.75%)d 0.02( 0.20%) 0.0000 0.3170 -0.0058 -0.0005 0.0000 0.0000 0.0000 0.0000 0.9474 0.0060 0.0000 0.0000 0.0000 0.0000 0.0443 91. (0.18745) BD*( 1)Cl 1 - F 3 ( 79.80%) 0.8933*Cl 1 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 -0.1798 0.1520 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.7049 0.0430 0.0000 0.2564 0.1545 0.0000 0.0000 0.0355 0.5000 0.3241 ( 20.20%) -0.4494* F 3 s( 13.37%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 -0.3653 -0.0126 -0.0053 0.0000 0.0000 0.9222 0.0051 0.1197 0.0008 0.0000 0.0000 -0.0110 0.0331 0.0200 92. (0.18745) BD*( 1)Cl 1 - F 4 ( 79.80%) 0.8933*Cl 1 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 -0.1798 0.1520 -0.0006 0.0000 -0.7049 0.0430 0.0000 0.0000 0.0000 0.0000 0.2564 0.1545 0.0000 0.0355 0.0000 -0.5000 0.3241 ( 20.20%) -0.4494* F 4 s( 13.37%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 -0.3653 -0.0126 -0.0053 0.9222 0.0051 0.0000 0.0000 0.1197 0.0008 0.0000 -0.0110 0.0000 -0.0331 0.0200 93. (0.18745) BD*( 1)Cl 1 - F 5 ( 79.80%) 0.8933*Cl 1 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 0.1798 -0.1520 0.0006 0.0000 -0.7049 0.0430 0.0000 0.0000 0.0000 0.0000 -0.2564 -0.1545 0.0000 0.0355 0.0000 0.5000 -0.3241 ( 20.20%) -0.4494* F 5 s( 13.37%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 0.3653 0.0126 0.0053 0.9222 0.0051 0.0000 0.0000 -0.1197 -0.0008 0.0000 -0.0110 0.0000 0.0331 -0.0200 94. (0.18745) BD*( 1)Cl 1 - F 6 ( 79.80%) 0.8933*Cl 1 s( 5.54%)p10.62( 58.83%)d 6.43( 35.63%) 0.0000 0.0000 0.1798 -0.1520 0.0006 0.0000 0.0000 0.0000 0.0000 -0.7049 0.0430 0.0000 -0.2564 -0.1545 0.0000 0.0000 0.0355 -0.5000 -0.3241 ( 20.20%) -0.4494* F 6 s( 13.37%)p 6.47( 86.47%)d 0.01( 0.16%) 0.0000 0.3653 0.0126 0.0053 0.0000 0.0000 0.9222 0.0051 -0.1197 -0.0008 0.0000 0.0000 -0.0110 -0.0331 -0.0200 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 90.0 90.0 121.8 90.0 31.8 97.4 270.0 7.4 3. BD ( 1)Cl 1 - F 4 90.0 0.0 121.8 0.0 31.8 97.4 180.0 7.4 4. BD ( 1)Cl 1 - F 5 90.0 180.0 121.8 180.0 31.8 97.4 0.0 7.4 5. BD ( 1)Cl 1 - F 6 90.0 270.0 121.8 270.0 31.8 97.4 90.0 7.4 16. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 21. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 3 -- -- 0.3 270.0 -- -- -- -- 24. LP ( 2) F 4 -- -- 90.0 90.0 -- -- -- -- 25. LP ( 3) F 4 -- -- 0.3 180.0 -- -- -- -- 27. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 28. LP ( 3) F 5 -- -- 0.3 0.0 -- -- -- -- 30. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) F 6 -- -- 0.3 90.0 -- -- -- -- 91. BD*( 1)Cl 1 - F 3 90.0 90.0 121.8 90.0 31.8 97.4 270.0 7.4 92. BD*( 1)Cl 1 - F 4 90.0 0.0 121.8 0.0 31.8 97.4 180.0 7.4 93. BD*( 1)Cl 1 - F 5 90.0 180.0 121.8 180.0 31.8 97.4 0.0 7.4 94. BD*( 1)Cl 1 - F 6 90.0 270.0 121.8 270.0 31.8 97.4 90.0 7.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 37. RY*( 6)Cl 1 0.71 1.61 0.031 1. BD ( 1)Cl 1 - F 2 / 38. RY*( 7)Cl 1 0.96 1.57 0.036 1. BD ( 1)Cl 1 - F 2 / 40. RY*( 1) F 2 4.57 2.15 0.092 1. BD ( 1)Cl 1 - F 2 / 43. RY*( 4) F 2 1.12 3.40 0.058 1. BD ( 1)Cl 1 - F 2 / 46. RY*( 7) F 2 1.50 4.10 0.073 1. BD ( 1)Cl 1 - F 2 / 53. RY*( 4) F 3 0.66 2.52 0.038 1. BD ( 1)Cl 1 - F 2 / 63. RY*( 4) F 4 0.66 2.52 0.038 1. BD ( 1)Cl 1 - F 2 / 73. RY*( 4) F 5 0.66 2.52 0.038 1. BD ( 1)Cl 1 - F 2 / 83. RY*( 4) F 6 0.66 2.52 0.038 1. BD ( 1)Cl 1 - F 2 / 90. BD*( 1)Cl 1 - F 2 2.30 0.99 0.043 1. BD ( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 40.10 1.09 0.187 1. BD ( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 40.10 1.09 0.187 1. BD ( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 40.10 1.09 0.187 1. BD ( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 40.10 1.09 0.187 2. BD ( 1)Cl 1 - F 3 / 38. RY*( 7)Cl 1 0.53 1.51 0.026 2. BD ( 1)Cl 1 - F 3 / 40. RY*( 1) F 2 1.32 2.09 0.048 2. BD ( 1)Cl 1 - F 3 / 90. BD*( 1)Cl 1 - F 2 25.08 0.93 0.139 2. BD ( 1)Cl 1 - F 3 / 91. BD*( 1)Cl 1 - F 3 3.30 1.03 0.053 2. BD ( 1)Cl 1 - F 3 / 92. BD*( 1)Cl 1 - F 4 9.38 1.03 0.089 2. BD ( 1)Cl 1 - F 3 / 93. BD*( 1)Cl 1 - F 5 9.38 1.03 0.089 2. BD ( 1)Cl 1 - F 3 / 94. BD*( 1)Cl 1 - F 6 81.43 1.03 0.263 3. BD ( 1)Cl 1 - F 4 / 38. RY*( 7)Cl 1 0.53 1.51 0.026 3. BD ( 1)Cl 1 - F 4 / 40. RY*( 1) F 2 1.32 2.09 0.048 3. BD ( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 25.08 0.93 0.139 3. BD ( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 9.38 1.03 0.089 3. BD ( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 4 3.30 1.03 0.053 3. BD ( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 81.43 1.03 0.263 3. BD ( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 9.38 1.03 0.089 4. BD ( 1)Cl 1 - F 5 / 38. RY*( 7)Cl 1 0.53 1.51 0.026 4. BD ( 1)Cl 1 - F 5 / 40. RY*( 1) F 2 1.32 2.09 0.048 4. BD ( 1)Cl 1 - F 5 / 90. BD*( 1)Cl 1 - F 2 25.08 0.93 0.139 4. BD ( 1)Cl 1 - F 5 / 91. BD*( 1)Cl 1 - F 3 9.38 1.03 0.089 4. BD ( 1)Cl 1 - F 5 / 92. BD*( 1)Cl 1 - F 4 81.43 1.03 0.263 4. BD ( 1)Cl 1 - F 5 / 93. BD*( 1)Cl 1 - F 5 3.30 1.03 0.053 4. BD ( 1)Cl 1 - F 5 / 94. BD*( 1)Cl 1 - F 6 9.38 1.03 0.089 5. BD ( 1)Cl 1 - F 6 / 38. RY*( 7)Cl 1 0.53 1.51 0.026 5. BD ( 1)Cl 1 - F 6 / 40. RY*( 1) F 2 1.32 2.09 0.048 5. BD ( 1)Cl 1 - F 6 / 90. BD*( 1)Cl 1 - F 2 25.08 0.93 0.139 5. BD ( 1)Cl 1 - F 6 / 91. BD*( 1)Cl 1 - F 3 81.43 1.03 0.263 5. BD ( 1)Cl 1 - F 6 / 92. BD*( 1)Cl 1 - F 4 9.38 1.03 0.089 5. BD ( 1)Cl 1 - F 6 / 93. BD*( 1)Cl 1 - F 5 9.38 1.03 0.089 5. BD ( 1)Cl 1 - F 6 / 94. BD*( 1)Cl 1 - F 6 3.30 1.03 0.053 7. CR ( 2)Cl 1 / 90. BD*( 1)Cl 1 - F 2 2.14 11.32 0.146 11. CR ( 1) F 2 / 37. RY*( 6)Cl 1 0.53 25.41 0.104 11. CR ( 1) F 2 / 91. BD*( 1)Cl 1 - F 3 0.87 24.89 0.138 11. CR ( 1) F 2 / 92. BD*( 1)Cl 1 - F 4 0.87 24.89 0.138 11. CR ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 0.87 24.89 0.138 11. CR ( 1) F 2 / 94. BD*( 1)Cl 1 - F 6 0.87 24.89 0.138 12. CR ( 1) F 3 / 35. RY*( 4)Cl 1 0.80 25.08 0.127 12. CR ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 3.15 24.81 0.262 13. CR ( 1) F 4 / 36. RY*( 5)Cl 1 0.80 25.08 0.127 13. CR ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 3.15 24.81 0.262 14. CR ( 1) F 5 / 36. RY*( 5)Cl 1 0.80 25.08 0.127 14. CR ( 1) F 5 / 92. BD*( 1)Cl 1 - F 4 3.15 24.81 0.262 15. CR ( 1) F 6 / 35. RY*( 4)Cl 1 0.80 25.08 0.127 15. CR ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 3.15 24.81 0.262 16. LP ( 1)Cl 1 / 40. RY*( 1) F 2 0.52 2.14 0.030 16. LP ( 1)Cl 1 / 90. BD*( 1)Cl 1 - F 2 7.41 0.98 0.080 17. LP ( 1) F 2 / 37. RY*( 6)Cl 1 3.23 2.05 0.073 17. LP ( 1) F 2 / 91. BD*( 1)Cl 1 - F 3 1.99 1.53 0.052 17. LP ( 1) F 2 / 92. BD*( 1)Cl 1 - F 4 1.99 1.53 0.052 17. LP ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 1.99 1.53 0.052 17. LP ( 1) F 2 / 94. BD*( 1)Cl 1 - F 6 1.99 1.53 0.052 18. LP ( 2) F 2 / 33. RY*( 2)Cl 1 3.55 1.16 0.057 18. LP ( 2) F 2 / 36. RY*( 5)Cl 1 0.70 1.04 0.024 18. LP ( 2) F 2 / 92. BD*( 1)Cl 1 - F 4 3.84 0.77 0.050 18. LP ( 2) F 2 / 93. BD*( 1)Cl 1 - F 5 3.84 0.77 0.050 19. LP ( 3) F 2 / 34. RY*( 3)Cl 1 3.55 1.16 0.057 19. LP ( 3) F 2 / 35. RY*( 4)Cl 1 0.70 1.04 0.024 19. LP ( 3) F 2 / 91. BD*( 1)Cl 1 - F 3 3.84 0.77 0.050 19. LP ( 3) F 2 / 94. BD*( 1)Cl 1 - F 6 3.84 0.77 0.050 20. LP ( 1) F 3 / 35. RY*( 4)Cl 1 3.56 1.65 0.068 20. LP ( 1) F 3 / 90. BD*( 1)Cl 1 - F 2 0.57 1.28 0.025 20. LP ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 7.71 1.38 0.096 21. LP ( 2) F 3 / 32. RY*( 1)Cl 1 5.15 1.12 0.068 21. LP ( 2) F 3 / 92. BD*( 1)Cl 1 - F 4 3.88 0.71 0.049 21. LP ( 2) F 3 / 93. BD*( 1)Cl 1 - F 5 3.88 0.71 0.049 22. LP ( 3) F 3 / 34. RY*( 3)Cl 1 5.79 1.18 0.074 22. LP ( 3) F 3 / 90. BD*( 1)Cl 1 - F 2 1.97 0.69 0.034 22. LP ( 3) F 3 / 94. BD*( 1)Cl 1 - F 6 5.41 0.79 0.061 23. LP ( 1) F 4 / 36. RY*( 5)Cl 1 3.56 1.65 0.068 23. LP ( 1) F 4 / 90. BD*( 1)Cl 1 - F 2 0.57 1.28 0.025 23. LP ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 7.71 1.38 0.096 24. LP ( 2) F 4 / 32. RY*( 1)Cl 1 5.15 1.12 0.068 24. LP ( 2) F 4 / 91. BD*( 1)Cl 1 - F 3 3.88 0.71 0.049 24. LP ( 2) F 4 / 94. BD*( 1)Cl 1 - F 6 3.88 0.71 0.049 25. LP ( 3) F 4 / 33. RY*( 2)Cl 1 5.79 1.18 0.074 25. LP ( 3) F 4 / 90. BD*( 1)Cl 1 - F 2 1.97 0.69 0.034 25. LP ( 3) F 4 / 93. BD*( 1)Cl 1 - F 5 5.41 0.79 0.061 26. LP ( 1) F 5 / 36. RY*( 5)Cl 1 3.56 1.65 0.068 26. LP ( 1) F 5 / 90. BD*( 1)Cl 1 - F 2 0.57 1.28 0.025 26. LP ( 1) F 5 / 92. BD*( 1)Cl 1 - F 4 7.71 1.38 0.096 27. LP ( 2) F 5 / 32. RY*( 1)Cl 1 5.15 1.12 0.068 27. LP ( 2) F 5 / 91. BD*( 1)Cl 1 - F 3 3.88 0.71 0.049 27. LP ( 2) F 5 / 94. BD*( 1)Cl 1 - F 6 3.88 0.71 0.049 28. LP ( 3) F 5 / 33. RY*( 2)Cl 1 5.79 1.18 0.074 28. LP ( 3) F 5 / 90. BD*( 1)Cl 1 - F 2 1.97 0.69 0.034 28. LP ( 3) F 5 / 92. BD*( 1)Cl 1 - F 4 5.41 0.79 0.061 29. LP ( 1) F 6 / 35. RY*( 4)Cl 1 3.56 1.65 0.068 29. LP ( 1) F 6 / 90. BD*( 1)Cl 1 - F 2 0.57 1.28 0.025 29. LP ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 7.71 1.38 0.096 30. LP ( 2) F 6 / 32. RY*( 1)Cl 1 5.15 1.12 0.068 30. LP ( 2) F 6 / 92. BD*( 1)Cl 1 - F 4 3.88 0.71 0.049 30. LP ( 2) F 6 / 93. BD*( 1)Cl 1 - F 5 3.88 0.71 0.049 31. LP ( 3) F 6 / 34. RY*( 3)Cl 1 5.79 1.18 0.074 31. LP ( 3) F 6 / 90. BD*( 1)Cl 1 - F 2 1.97 0.69 0.034 31. LP ( 3) F 6 / 91. BD*( 1)Cl 1 - F 3 5.41 0.79 0.061 90. BD*( 1)Cl 1 - F 2 / 38. RY*( 7)Cl 1 8.92 0.58 0.204 90. BD*( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 77.45 0.10 0.178 90. BD*( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 77.45 0.10 0.178 90. BD*( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 77.45 0.10 0.178 90. BD*( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 77.45 0.10 0.178 91. BD*( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 1.41 0.52 0.078 91. BD*( 1)Cl 1 - F 3 / 38. RY*( 7)Cl 1 1.19 0.48 0.070 91. BD*( 1)Cl 1 - F 3 / 40. RY*( 1) F 2 1.62 1.06 0.119 91. BD*( 1)Cl 1 - F 3 / 51. RY*( 2) F 3 0.74 1.60 0.100 92. BD*( 1)Cl 1 - F 4 / 37. RY*( 6)Cl 1 1.41 0.52 0.078 92. BD*( 1)Cl 1 - F 4 / 38. RY*( 7)Cl 1 1.19 0.48 0.070 92. BD*( 1)Cl 1 - F 4 / 40. RY*( 1) F 2 1.62 1.06 0.119 92. BD*( 1)Cl 1 - F 4 / 61. RY*( 2) F 4 0.74 1.60 0.100 93. BD*( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 1.41 0.52 0.078 93. BD*( 1)Cl 1 - F 5 / 38. RY*( 7)Cl 1 1.19 0.48 0.070 93. BD*( 1)Cl 1 - F 5 / 40. RY*( 1) F 2 1.62 1.06 0.119 93. BD*( 1)Cl 1 - F 5 / 71. RY*( 2) F 5 0.74 1.60 0.100 94. BD*( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 1.41 0.52 0.078 94. BD*( 1)Cl 1 - F 6 / 38. RY*( 7)Cl 1 1.19 0.48 0.070 94. BD*( 1)Cl 1 - F 6 / 40. RY*( 1) F 2 1.62 1.06 0.119 94. BD*( 1)Cl 1 - F 6 / 81. RY*( 2) F 6 0.74 1.60 0.100 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Cl) 1. BD ( 1)Cl 1 - F 2 1.82598 -0.82309 91(g),92(g),93(g),94(g) 40(g),90(g),46(g),43(g) 38(g),37(g),53(v),63(v) 73(v),83(v) 2. BD ( 1)Cl 1 - F 3 1.88176 -0.76808 94(g),90(g),92(g),93(g) 91(g),40(v),38(g) 3. BD ( 1)Cl 1 - F 4 1.88176 -0.76808 93(g),90(g),91(g),94(g) 92(g),40(v),38(g) 4. BD ( 1)Cl 1 - F 5 1.88176 -0.76808 92(g),90(g),91(g),94(g) 93(g),40(v),38(g) 5. BD ( 1)Cl 1 - F 6 1.88176 -0.76808 91(g),90(g),92(g),93(g) 94(g),40(v),38(g) 6. CR ( 1)Cl 1 2.00000 -100.49722 7. CR ( 2)Cl 1 1.99993 -11.15627 90(g) 8. CR ( 3)Cl 1 1.99998 -7.57751 9. CR ( 4)Cl 1 1.99998 -7.57751 10. CR ( 5)Cl 1 1.99997 -7.56927 11. CR ( 1) F 2 1.99997 -24.62689 91(v),92(v),93(v),94(v) 37(v) 12. CR ( 1) F 3 1.99997 -24.54812 94(v),35(v) 13. CR ( 1) F 4 1.99997 -24.54812 93(v),36(v) 14. CR ( 1) F 5 1.99997 -24.54812 92(v),36(v) 15. CR ( 1) F 6 1.99997 -24.54812 91(v),35(v) 16. LP ( 1)Cl 1 1.99581 -0.81802 90(g),40(v) 17. LP ( 1) F 2 1.99695 -1.26374 37(v),91(v),92(v),93(v) 94(v) 18. LP ( 2) F 2 1.96773 -0.50538 92(v),93(v),33(v),36(v) 19. LP ( 3) F 2 1.96773 -0.50538 91(v),94(v),34(v),35(v) 20. LP ( 1) F 3 1.99620 -1.11380 94(v),35(v),90(v) 21. LP ( 2) F 3 1.96108 -0.45214 32(v),92(v),93(v) 22. LP ( 3) F 3 1.95522 -0.52713 34(v),94(v),90(v) 23. LP ( 1) F 4 1.99620 -1.11380 93(v),36(v),90(v) 24. LP ( 2) F 4 1.96108 -0.45214 32(v),91(v),94(v) 25. LP ( 3) F 4 1.95522 -0.52713 33(v),93(v),90(v) 26. LP ( 1) F 5 1.99620 -1.11380 92(v),36(v),90(v) 27. LP ( 2) F 5 1.96108 -0.45214 32(v),91(v),94(v) 28. LP ( 3) F 5 1.95522 -0.52713 33(v),92(v),90(v) 29. LP ( 1) F 6 1.99620 -1.11380 91(v),35(v),90(v) 30. LP ( 2) F 6 1.96108 -0.45214 32(v),92(v),93(v) 31. LP ( 3) F 6 1.95522 -0.52713 34(v),91(v),90(v) 32. RY*( 1)Cl 1 0.02816 0.66517 33. RY*( 2)Cl 1 0.02168 0.65163 34. RY*( 3)Cl 1 0.02168 0.65163 35. RY*( 4)Cl 1 0.01069 0.53263 36. RY*( 5)Cl 1 0.01069 0.53263 37. RY*( 6)Cl 1 0.00810 0.78615 38. RY*( 7)Cl 1 0.00086 0.74561 39. RY*( 8)Cl 1 0.00003 4.28216 40. RY*( 1) F 2 0.00703 1.32305 41. RY*( 2) F 2 0.00071 1.58965 42. RY*( 3) F 2 0.00071 1.58965 43. RY*( 4) F 2 0.00033 2.57942 44. RY*( 5) F 2 0.00010 1.82790 45. RY*( 6) F 2 0.00009 1.74631 46. RY*( 7) F 2 0.00006 3.27726 47. RY*( 8) F 2 0.00002 1.59689 48. RY*( 9) F 2 0.00001 3.10866 49. RY*( 10) F 2 0.00002 1.59689 50. RY*( 1) F 3 0.00095 1.99443 51. RY*( 2) F 3 0.00066 1.86550 52. RY*( 3) F 3 0.00043 1.61674 53. RY*( 4) F 3 0.00022 1.69942 54. RY*( 5) F 3 0.00008 2.16182 55. RY*( 6) F 3 0.00006 1.79097 56. RY*( 7) F 3 0.00003 2.39700 57. RY*( 8) F 3 0.00001 1.98030 58. RY*( 9) F 3 0.00002 1.63265 59. RY*( 10) F 3 0.00001 3.10106 60. RY*( 1) F 4 0.00095 1.99443 61. RY*( 2) F 4 0.00066 1.86550 62. RY*( 3) F 4 0.00043 1.61674 63. RY*( 4) F 4 0.00022 1.69942 64. RY*( 5) F 4 0.00008 2.16182 65. RY*( 6) F 4 0.00006 1.79097 66. RY*( 7) F 4 0.00003 2.39700 67. RY*( 8) F 4 0.00001 3.10105 68. RY*( 9) F 4 0.00002 1.63265 69. RY*( 10) F 4 0.00001 1.98030 70. RY*( 1) F 5 0.00095 1.99443 71. RY*( 2) F 5 0.00066 1.86550 72. RY*( 3) F 5 0.00043 1.61674 73. RY*( 4) F 5 0.00022 1.69942 74. RY*( 5) F 5 0.00008 2.16182 75. RY*( 6) F 5 0.00006 1.79097 76. RY*( 7) F 5 0.00003 2.39700 77. RY*( 8) F 5 0.00001 3.10105 78. RY*( 9) F 5 0.00002 1.63265 79. RY*( 10) F 5 0.00001 1.98030 80. RY*( 1) F 6 0.00095 1.99443 81. RY*( 2) F 6 0.00066 1.86550 82. RY*( 3) F 6 0.00043 1.61674 83. RY*( 4) F 6 0.00022 1.69942 84. RY*( 5) F 6 0.00008 2.16182 85. RY*( 6) F 6 0.00006 1.79097 86. RY*( 7) F 6 0.00003 2.39700 87. RY*( 8) F 6 0.00001 1.98030 88. RY*( 9) F 6 0.00002 1.63265 89. RY*( 10) F 6 0.00001 3.10106 90. BD*( 1)Cl 1 - F 2 0.19841 0.16267 91(g),92(g),93(g),94(g) 38(g) 91. BD*( 1)Cl 1 - F 3 0.18745 0.26215 94(g),92(g),93(g),90(g) 40(v),37(g),38(g),51(g) 92. BD*( 1)Cl 1 - F 4 0.18745 0.26215 93(g),91(g),94(g),90(g) 40(v),37(g),38(g),61(g) 93. BD*( 1)Cl 1 - F 5 0.18745 0.26215 92(g),91(g),94(g),90(g) 40(v),37(g),38(g),71(g) 94. BD*( 1)Cl 1 - F 6 0.18745 0.26215 91(g),92(g),93(g),90(g) 40(v),37(g),38(g),81(g) ------------------------------- Total Lewis 60.93098 ( 98.2758%) Valence non-Lewis 0.94819 ( 1.5293%) Rydberg non-Lewis 0.12084 ( 0.1949%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.150500266 2 9 0.000000000 0.000000000 0.044344479 3 9 0.000000000 0.100778481 0.026538947 4 9 -0.100778481 0.000000000 0.026538947 5 9 0.100778481 0.000000000 0.026538947 6 9 0.000000000 -0.100778481 0.026538947 ------------------------------------------------------------------- Cartesian Forces: Max 0.150500266 RMS 0.061490394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100778481 RMS 0.048419738 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.07280 0.07817 0.13545 0.13545 0.13545 Eigenvalues --- 0.16537 0.25000 0.57491 0.57491 0.57491 Eigenvalues --- 0.57491 0.57568 RFO step: Lambda=-9.89838006D-02 EMin= 7.27990304D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.06097090 RMS(Int)= 0.00392957 Iteration 2 RMS(Cart)= 0.00335841 RMS(Int)= 0.00204696 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00204693 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00204693 ClnCor: largest displacement from symmetrization is 3.44D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96618 0.04434 0.00000 0.03936 0.03913 3.00531 R2 2.96683 0.10078 0.00000 0.08956 0.09568 3.06250 R3 2.96683 0.10078 0.00000 0.08956 0.09568 3.06250 R4 2.96683 0.10078 0.00000 0.08956 0.09568 3.06250 R5 2.96683 0.10078 0.00000 0.08956 0.09568 3.06250 A1 1.57080 -0.01125 0.00000 -0.05177 -0.06413 1.50666 A2 1.57080 -0.01968 0.00000 -0.06654 -0.06413 1.50666 A3 1.57080 -0.01968 0.00000 -0.06654 -0.06413 1.50666 A4 1.57080 -0.03374 0.00000 -0.08733 -0.06413 1.50666 A5 1.57080 0.00000 0.00000 0.00000 -0.00411 1.56669 A6 1.57080 0.00000 0.00000 0.00000 -0.00411 1.56669 A7 1.57080 0.00000 0.00000 0.00000 -0.00411 1.56669 A8 1.57080 0.00000 0.00000 0.00000 -0.00411 1.56669 A9 3.14159 -0.04499 0.00000 -0.13910 -0.12827 3.01333 A10 3.14159 -0.03937 0.00000 -0.13308 -0.12827 3.01333 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 -0.01125 0.00000 -0.05177 -0.06400 1.50679 D2 -1.57080 0.01125 0.00000 0.05177 0.06400 -1.50679 D3 1.57080 -0.01968 0.00000 -0.06654 -0.06400 1.50679 D4 -1.57080 0.01968 0.00000 0.06654 0.06400 -1.50679 Item Value Threshold Converged? Maximum Force 0.100778 0.000450 NO RMS Force 0.048420 0.000300 NO Maximum Displacement 0.144784 0.001800 NO RMS Displacement 0.059636 0.001200 NO Predicted change in Energy=-4.694792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.304467 2 9 0 0.000000 0.000000 1.285876 3 9 0 0.000000 1.617276 -0.200603 4 9 0 -1.617276 0.000000 -0.200603 5 9 0 1.617276 0.000000 -0.200603 6 9 0 0.000000 -1.617276 -0.200603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.590343 0.000000 3 F 1.620607 2.196634 0.000000 4 F 1.620607 2.196634 2.287173 0.000000 5 F 1.620607 2.196634 2.287173 3.234551 0.000000 6 F 1.620607 2.196634 3.234551 2.287173 2.287173 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 0.000000 0.000000 0.291164 2 9 0 0.000000 0.000000 -1.299179 3 9 0 0.000000 1.617276 0.187300 4 9 0 1.617276 0.000000 0.187300 5 9 0 -1.617276 0.000000 0.187300 6 9 0 0.000000 -1.617276 0.187300 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6867341 3.6867341 2.5425648 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 430.2655712596 Hartrees. 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. NBasis= 94 RedAO= T EigKep= 1.93D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\nwc18\1styearlab\nwc18_clf5_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 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=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.967605605 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.068314134 2 9 0.000000000 0.000000000 0.040576298 3 9 0.000000000 0.048924482 0.006934459 4 9 -0.048924482 0.000000000 0.006934459 5 9 0.048924482 0.000000000 0.006934459 6 9 0.000000000 -0.048924482 0.006934459 ------------------------------------------------------------------- Cartesian Forces: Max 0.068314134 RMS 0.029888704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049268327 RMS 0.023400836 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.12D-02 DEPred=-4.69D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6727D-01 Trust test= 8.77D-01 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07488 0.12253 0.12746 0.13567 0.14296 Eigenvalues --- 0.18350 0.24954 0.41910 0.57491 0.57491 Eigenvalues --- 0.57491 0.60223 RFO step: Lambda=-1.24627824D-02 EMin= 7.48780312D-02 Quartic linear search produced a step of 0.80276. Iteration 1 RMS(Cart)= 0.06615519 RMS(Int)= 0.00148635 Iteration 2 RMS(Cart)= 0.00046484 RMS(Int)= 0.00143677 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00143677 ClnCor: largest displacement from symmetrization is 4.09D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00531 0.04058 0.03141 0.08518 0.11624 3.12155 R2 3.06250 0.04927 0.07680 0.06506 0.13535 3.19785 R3 3.06250 0.04927 0.07680 0.06506 0.13535 3.19785 R4 3.06250 0.04927 0.07680 0.06506 0.13535 3.19785 R5 3.06250 0.04927 0.07680 0.06506 0.13535 3.19785 A1 1.50666 -0.00166 -0.05148 0.03006 -0.00648 1.50019 A2 1.50666 -0.00289 -0.05148 0.04908 -0.00648 1.50019 A3 1.50666 -0.00289 -0.05148 0.04908 -0.00648 1.50019 A4 1.50666 -0.00495 -0.05148 0.07191 -0.00648 1.50019 A5 1.56669 -0.00032 -0.00330 0.00692 -0.00087 1.56582 A6 1.56669 -0.00032 -0.00330 0.00692 -0.00087 1.56582 A7 1.56669 -0.00047 -0.00330 0.00588 -0.00087 1.56582 A8 1.56669 -0.00047 -0.00330 0.00588 -0.00087 1.56582 A9 3.01333 -0.00661 -0.10297 0.10196 -0.01295 3.00038 A10 3.01333 -0.00579 -0.10297 0.09816 -0.01295 3.00038 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00007 0.00000 -0.00373 0.00000 3.14159 D1 1.50679 -0.00164 -0.05138 0.02967 -0.00643 1.50036 D2 -1.50679 0.00164 0.05138 -0.02967 0.00643 -1.50036 D3 1.50679 -0.00287 -0.05138 0.04881 -0.00643 1.50036 D4 -1.50679 0.00287 0.05138 -0.04881 0.00643 -1.50036 Item Value Threshold Converged? Maximum Force 0.049268 0.000450 NO RMS Force 0.023401 0.000300 NO Maximum Displacement 0.133677 0.001800 NO RMS Displacement 0.061723 0.001200 NO Predicted change in Energy=-1.452699D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.319488 2 9 0 0.000000 0.000000 1.332364 3 9 0 0.000000 1.688014 -0.200102 4 9 0 -1.688014 0.000000 -0.200102 5 9 0 1.688014 0.000000 -0.200102 6 9 0 0.000000 -1.688014 -0.200102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.651853 0.000000 3 F 1.692231 2.279878 0.000000 4 F 1.692231 2.279878 2.387213 0.000000 5 F 1.692231 2.279878 2.387213 3.376029 0.000000 6 F 1.692231 2.279878 3.376029 2.387213 2.387213 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 0.000000 0.000000 0.309107 2 9 0 0.000000 0.000000 -1.342746 3 9 0 0.000000 1.688014 0.189720 4 9 0 1.688014 0.000000 0.189720 5 9 0 -1.688014 0.000000 0.189720 6 9 0 0.000000 -1.688014 0.189720 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4010007 3.4010007 2.3339297 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 412.8097443374 Hartrees. 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. NBasis= 94 RedAO= T EigKep= 2.20D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\nwc18\1styearlab\nwc18_clf5_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 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=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.983507444 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.007269174 2 9 0.000000000 0.000000000 -0.000393559 3 9 0.000000000 0.003399609 0.001915683 4 9 -0.003399609 0.000000000 0.001915683 5 9 0.003399609 0.000000000 0.001915683 6 9 0.000000000 -0.003399609 0.001915683 ------------------------------------------------------------------- Cartesian Forces: Max 0.007269174 RMS 0.002515557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003526289 RMS 0.001956947 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.59D-02 DEPred=-1.45D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 8.4853D-01 8.8721D-01 Trust test= 1.09D+00 RLast= 2.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07483 0.11979 0.12664 0.13532 0.14368 Eigenvalues --- 0.18729 0.24944 0.33977 0.57491 0.57491 Eigenvalues --- 0.57491 0.59728 RFO step: Lambda=-1.77104886D-04 EMin= 7.48319006D-02 Quartic linear search produced a step of 0.08420. Iteration 1 RMS(Cart)= 0.00773380 RMS(Int)= 0.00007035 Iteration 2 RMS(Cart)= 0.00006112 RMS(Int)= 0.00003590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003590 ClnCor: largest displacement from symmetrization is 1.15D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12155 -0.00039 0.00979 -0.00369 0.00609 3.12764 R2 3.19785 0.00353 0.01140 -0.00032 0.01132 3.20917 R3 3.19785 0.00353 0.01140 -0.00032 0.01132 3.20917 R4 3.19785 0.00353 0.01140 -0.00032 0.01132 3.20917 R5 3.19785 0.00353 0.01140 -0.00032 0.01132 3.20917 A1 1.50019 -0.00077 -0.00055 -0.00779 -0.00876 1.49143 A2 1.50019 -0.00133 -0.00055 -0.00834 -0.00876 1.49143 A3 1.50019 -0.00133 -0.00055 -0.00834 -0.00876 1.49143 A4 1.50019 -0.00228 -0.00055 -0.00896 -0.00876 1.49143 A5 1.56582 -0.00016 -0.00007 -0.00114 -0.00131 1.56451 A6 1.56582 -0.00016 -0.00007 -0.00114 -0.00131 1.56451 A7 1.56582 -0.00024 -0.00007 -0.00121 -0.00131 1.56451 A8 1.56582 -0.00024 -0.00007 -0.00121 -0.00131 1.56451 A9 3.00038 -0.00304 -0.00109 -0.01675 -0.01751 2.98286 A10 3.00038 -0.00267 -0.00109 -0.01667 -0.01751 2.98286 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00003 0.00000 0.00001 0.00000 3.14159 D1 1.50036 -0.00076 -0.00054 -0.00773 -0.00868 1.49168 D2 -1.50036 0.00076 0.00054 0.00773 0.00868 -1.49168 D3 1.50036 -0.00132 -0.00054 -0.00827 -0.00868 1.49168 D4 -1.50036 0.00132 0.00054 0.00827 0.00868 -1.49168 Item Value Threshold Converged? Maximum Force 0.003526 0.000450 NO RMS Force 0.001957 0.000300 NO Maximum Displacement 0.020522 0.001800 NO RMS Displacement 0.007691 0.001200 NO Predicted change in Energy=-1.496002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.330348 2 9 0 0.000000 0.000000 1.324729 3 9 0 0.000000 1.692874 -0.195710 4 9 0 -1.692874 0.000000 -0.195710 5 9 0 1.692874 0.000000 -0.195710 6 9 0 0.000000 -1.692874 -0.195710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.655077 0.000000 3 F 1.698220 2.275425 0.000000 4 F 1.698220 2.275425 2.394086 0.000000 5 F 1.698220 2.275425 2.394086 3.385748 0.000000 6 F 1.698220 2.275425 3.385748 2.394086 2.394086 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 0.000000 0.000000 0.318430 2 9 0 0.000000 0.000000 -1.336647 3 9 0 0.000000 1.692874 0.183792 4 9 0 1.692874 0.000000 0.183792 5 9 0 -1.692874 0.000000 0.183792 6 9 0 0.000000 -1.692874 0.183792 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3930057 3.3930057 2.3205490 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.9074671950 Hartrees. 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. NBasis= 94 RedAO= T EigKep= 2.18D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\nwc18\1styearlab\nwc18_clf5_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 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=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.983657303 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.001986840 2 9 0.000000000 0.000000000 -0.000396262 3 9 0.000000000 0.000153730 -0.000397645 4 9 -0.000153730 0.000000000 -0.000397645 5 9 0.000153730 0.000000000 -0.000397645 6 9 0.000000000 -0.000153730 -0.000397645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986840 RMS 0.000518093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746560 RMS 0.000312685 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.50D-04 DEPred=-1.50D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 1.4270D+00 1.2650D-01 Trust test= 1.00D+00 RLast= 4.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07479 0.12552 0.12668 0.13927 0.14464 Eigenvalues --- 0.21436 0.24930 0.26615 0.57491 0.57491 Eigenvalues --- 0.57491 0.59386 RFO step: Lambda=-5.82830629D-06 EMin= 7.47891316D-02 Quartic linear search produced a step of -0.11204. Iteration 1 RMS(Cart)= 0.00146364 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 2.00D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12764 -0.00040 -0.00068 -0.00036 -0.00104 3.12660 R2 3.20917 0.00012 -0.00127 0.00179 0.00048 3.20965 R3 3.20917 0.00012 -0.00127 0.00179 0.00048 3.20965 R4 3.20917 0.00012 -0.00127 0.00179 0.00048 3.20965 R5 3.20917 0.00012 -0.00127 0.00179 0.00048 3.20965 A1 1.49143 0.00019 0.00098 0.00082 0.00187 1.49330 A2 1.49143 0.00033 0.00098 0.00091 0.00187 1.49330 A3 1.49143 0.00033 0.00098 0.00091 0.00187 1.49330 A4 1.49143 0.00056 0.00098 0.00102 0.00187 1.49330 A5 1.56451 0.00005 0.00015 0.00014 0.00029 1.56480 A6 1.56451 0.00005 0.00015 0.00014 0.00029 1.56480 A7 1.56451 0.00007 0.00015 0.00015 0.00029 1.56480 A8 1.56451 0.00007 0.00015 0.00015 0.00029 1.56480 A9 2.98286 0.00075 0.00196 0.00184 0.00374 2.98660 A10 2.98286 0.00065 0.00196 0.00182 0.00374 2.98660 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00001 0.00000 -0.00001 0.00000 3.14159 D1 1.49168 0.00019 0.00097 0.00081 0.00185 1.49353 D2 -1.49168 -0.00019 -0.00097 -0.00081 -0.00185 -1.49353 D3 1.49168 0.00032 0.00097 0.00090 0.00185 1.49353 D4 -1.49168 -0.00032 -0.00097 -0.00090 -0.00185 -1.49353 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.004190 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-5.261498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.328131 2 9 0 0.000000 0.000000 1.326395 3 9 0 0.000000 1.693377 -0.196640 4 9 0 -1.693377 0.000000 -0.196640 5 9 0 1.693377 0.000000 -0.196640 6 9 0 0.000000 -1.693377 -0.196640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.654526 0.000000 3 F 1.698475 2.277534 0.000000 4 F 1.698475 2.277534 2.394797 0.000000 5 F 1.698475 2.277534 2.394797 3.386755 0.000000 6 F 1.698475 2.277534 3.386755 2.394797 2.394797 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 0.000000 0.000000 0.316523 2 9 0 0.000000 0.000000 -1.338003 3 9 0 0.000000 1.693377 0.185032 4 9 0 1.693377 0.000000 0.185032 5 9 0 -1.693377 0.000000 0.185032 6 9 0 0.000000 -1.693377 0.185032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3901364 3.3901364 2.3191699 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.7965293314 Hartrees. 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. NBasis= 94 RedAO= T EigKep= 2.19D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\nwc18\1styearlab\nwc18_clf5_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -958.983662966 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000602997 2 9 0.000000000 0.000000000 -0.000625877 3 9 0.000000000 0.000095814 0.000005720 4 9 -0.000095814 0.000000000 0.000005720 5 9 0.000095814 0.000000000 0.000005720 6 9 0.000000000 -0.000095814 0.000005720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625877 RMS 0.000209786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625877 RMS 0.000142861 Search for a local minimum. Step number 5 out of a maximum of 31 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 4 5 DE= -5.66D-06 DEPred=-5.26D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-03 DXNew= 1.4270D+00 2.2867D-02 Trust test= 1.08D+00 RLast= 7.62D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.07472 0.12200 0.12576 0.13630 0.14444 Eigenvalues --- 0.20243 0.24933 0.27782 0.57491 0.57491 Eigenvalues --- 0.57491 0.60576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.00762400D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09169 -0.09169 Iteration 1 RMS(Cart)= 0.00023879 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 1.26D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12660 -0.00063 -0.00010 -0.00116 -0.00126 3.12534 R2 3.20965 0.00010 0.00004 0.00022 0.00026 3.20991 R3 3.20965 0.00010 0.00004 0.00022 0.00026 3.20991 R4 3.20965 0.00010 0.00004 0.00022 0.00026 3.20991 R5 3.20965 0.00010 0.00004 0.00022 0.00026 3.20991 A1 1.49330 0.00000 0.00017 0.00004 0.00022 1.49352 A2 1.49330 0.00000 0.00017 0.00005 0.00022 1.49352 A3 1.49330 0.00000 0.00017 0.00005 0.00022 1.49352 A4 1.49330 0.00000 0.00017 0.00005 0.00022 1.49352 A5 1.56480 0.00000 0.00003 0.00001 0.00003 1.56484 A6 1.56480 0.00000 0.00003 0.00001 0.00003 1.56484 A7 1.56480 0.00000 0.00003 0.00001 0.00003 1.56484 A8 1.56480 0.00000 0.00003 0.00001 0.00003 1.56484 A9 2.98660 0.00000 0.00034 0.00009 0.00043 2.98704 A10 2.98660 0.00000 0.00034 0.00009 0.00043 2.98704 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.49353 0.00000 0.00017 0.00004 0.00021 1.49375 D2 -1.49353 0.00000 -0.00017 -0.00004 -0.00021 -1.49375 D3 1.49353 0.00000 0.00017 0.00005 0.00021 1.49375 D4 -1.49353 0.00000 -0.00017 -0.00005 -0.00021 -1.49375 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-4.469616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.327780 2 9 0 0.000000 0.000000 1.326079 3 9 0 0.000000 1.693544 -0.196646 4 9 0 -1.693544 0.000000 -0.196646 5 9 0 1.693544 0.000000 -0.196646 6 9 0 0.000000 -1.693544 -0.196646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.653860 0.000000 3 F 1.698614 2.277451 0.000000 4 F 1.698614 2.277451 2.395033 0.000000 5 F 1.698614 2.277451 2.395033 3.387089 0.000000 6 F 1.698614 2.277451 3.387089 2.395033 2.395033 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 0.000000 0.000000 0.316219 2 9 0 0.000000 0.000000 -1.337641 3 9 0 0.000000 1.693544 0.185085 4 9 0 1.693544 0.000000 0.185085 5 9 0 -1.693544 0.000000 0.185085 6 9 0 0.000000 -1.693544 0.185085 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3901860 3.3901860 2.3187126 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.7938427417 Hartrees. 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. NBasis= 94 RedAO= T EigKep= 2.19D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\nwc18\1styearlab\nwc18_clf5_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -958.983663663 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000294676 2 9 0.000000000 0.000000000 -0.000397655 3 9 0.000000000 0.000055443 0.000025745 4 9 -0.000055443 0.000000000 0.000025745 5 9 0.000055443 0.000000000 0.000025745 6 9 0.000000000 -0.000055443 0.000025745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397655 RMS 0.000120164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397655 RMS 0.000091621 Search for a local minimum. Step number 6 out of a maximum of 31 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 4 5 6 DE= -6.98D-07 DEPred=-4.47D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.62D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.07473 0.11993 0.12579 0.13512 0.14442 Eigenvalues --- 0.17388 0.24933 0.27487 0.35263 0.57491 Eigenvalues --- 0.57491 0.57491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.60414009D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.59549 -1.73872 0.14323 Iteration 1 RMS(Cart)= 0.00037381 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 1.90D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12534 -0.00040 -0.00186 0.00000 -0.00186 3.12348 R2 3.20991 0.00006 0.00035 0.00000 0.00035 3.21026 R3 3.20991 0.00006 0.00035 0.00000 0.00035 3.21026 R4 3.20991 0.00006 0.00035 0.00000 0.00035 3.21026 R5 3.20991 0.00006 0.00035 0.00000 0.00035 3.21026 A1 1.49352 -0.00001 0.00008 0.00000 0.00008 1.49360 A2 1.49352 -0.00002 0.00008 0.00000 0.00008 1.49360 A3 1.49352 -0.00002 0.00008 0.00000 0.00008 1.49360 A4 1.49352 -0.00003 0.00008 0.00000 0.00008 1.49360 A5 1.56484 0.00000 0.00001 0.00000 0.00001 1.56485 A6 1.56484 0.00000 0.00001 0.00000 0.00001 1.56485 A7 1.56484 0.00000 0.00001 0.00000 0.00001 1.56485 A8 1.56484 0.00000 0.00001 0.00000 0.00001 1.56485 A9 2.98704 -0.00004 0.00016 0.00000 0.00016 2.98719 A10 2.98704 -0.00003 0.00016 0.00000 0.00016 2.98719 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.49375 -0.00001 0.00008 0.00000 0.00008 1.49383 D2 -1.49375 0.00001 -0.00008 0.00000 -0.00008 -1.49383 D3 1.49375 -0.00002 0.00008 0.00000 0.00008 1.49383 D4 -1.49375 0.00002 -0.00008 0.00000 -0.00008 -1.49383 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001403 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-3.812809D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6539 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.6986 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.6986 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.6986 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.6986 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 85.5723 -DE/DX = 0.0 ! ! A2 A(2,1,4) 85.5723 -DE/DX = 0.0 ! ! A3 A(2,1,5) 85.5723 -DE/DX = 0.0 ! ! A4 A(2,1,6) 85.5723 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.6585 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.6585 -DE/DX = 0.0 ! ! A7 A(4,1,6) 89.6585 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.6585 -DE/DX = 0.0 ! ! A9 L(3,1,6,2,-1) 171.1446 -DE/DX = 0.0 ! ! A10 L(4,1,5,2,-1) 171.1446 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(4,1,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 85.5855 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -85.5855 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) 85.5855 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -85.5855 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.327780 2 9 0 0.000000 0.000000 1.326079 3 9 0 0.000000 1.693544 -0.196646 4 9 0 -1.693544 0.000000 -0.196646 5 9 0 1.693544 0.000000 -0.196646 6 9 0 0.000000 -1.693544 -0.196646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.653860 0.000000 3 F 1.698614 2.277451 0.000000 4 F 1.698614 2.277451 2.395033 0.000000 5 F 1.698614 2.277451 2.395033 3.387089 0.000000 6 F 1.698614 2.277451 3.387089 2.395033 2.395033 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 0.000000 0.000000 0.316219 2 9 0 0.000000 0.000000 -1.337641 3 9 0 0.000000 1.693544 0.185085 4 9 0 1.693544 0.000000 0.185085 5 9 0 -1.693544 0.000000 0.185085 6 9 0 0.000000 -1.693544 0.185085 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3901860 3.3901860 2.3187126 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.96235 -24.79113 -24.74130 -24.74130 -24.74130 Alpha occ. eigenvalues -- -24.74130 -9.82803 -7.59105 -7.59105 -7.58385 Alpha occ. eigenvalues -- -1.35468 -1.22807 -1.22425 -1.22425 -1.18778 Alpha occ. eigenvalues -- -0.93080 -0.65789 -0.65789 -0.65243 -0.50603 Alpha occ. eigenvalues -- -0.50603 -0.49500 -0.47917 -0.45590 -0.43565 Alpha occ. eigenvalues -- -0.43565 -0.43442 -0.42492 -0.42492 -0.40590 Alpha occ. eigenvalues -- -0.37278 Alpha virt. eigenvalues -- -0.16347 -0.08650 -0.08650 0.30503 0.36999 Alpha virt. eigenvalues -- 0.36999 0.44833 0.49982 0.55208 0.55208 Alpha virt. eigenvalues -- 0.74752 0.75451 1.02867 1.04953 1.09067 Alpha virt. eigenvalues -- 1.09067 1.09103 1.12123 1.12326 1.12326 Alpha virt. eigenvalues -- 1.17115 1.24786 1.24786 1.27844 1.36305 Alpha virt. eigenvalues -- 1.40035 1.40035 1.44682 1.46929 1.70960 Alpha virt. eigenvalues -- 1.71550 1.71550 1.73292 1.79424 1.79424 Alpha virt. eigenvalues -- 1.81383 1.82010 1.82520 1.84397 1.84397 Alpha virt. eigenvalues -- 1.87753 1.88936 1.88936 1.93294 1.93578 Alpha virt. eigenvalues -- 1.95401 1.95464 1.95824 1.95824 2.04435 Alpha virt. eigenvalues -- 2.07034 2.07034 2.24832 2.24832 2.57100 Alpha virt. eigenvalues -- 2.70813 2.88196 3.79146 3.83183 4.32123 Alpha virt. eigenvalues -- 4.32123 4.38079 6.41085 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.96235 -24.79113 -24.74130 -24.74130 -24.74130 1 1 Cl 1S 0.99603 -0.00001 -0.00002 0.00000 0.00000 2 2S 0.01521 0.00001 -0.00001 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00012 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00012 0.00011 0.00003 0.00000 0.00000 6 3S -0.02052 -0.00060 -0.00149 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00023 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00002 -0.00022 -0.00007 0.00000 0.00000 10 4S -0.00020 -0.00040 0.00029 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00140 12 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0.00000 -0.00040 0.00000 0.00000 89 4XX -0.00001 0.00022 0.00000 0.00000 0.00000 90 4YY -0.00016 -0.00010 0.00000 0.00000 0.00000 91 4ZZ -0.00004 0.00001 0.00000 0.00000 0.00000 92 4XY 0.00004 0.00022 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 94 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00078 77 4XY 0.00000 0.00143 78 4XZ 0.00000 0.00000 0.00136 79 4YZ 0.00000 0.00000 0.00000 0.00004 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.08795 81 2S 0.00000 0.00000 0.00000 0.00000 -0.05261 82 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00001 -0.00004 0.00000 0.00000 -0.04171 86 3PX 0.00001 0.00022 0.00000 0.00000 0.00000 87 3PY -0.00004 0.00004 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00040 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00058 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00040 92 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.55900 82 2PX 0.00000 0.87707 83 2PY 0.00000 0.00000 0.62526 84 2PZ 0.00000 0.00000 0.00000 0.87412 85 3S 0.45452 0.00000 0.00000 0.00000 0.67615 86 3PX 0.00000 0.30563 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.22207 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.30733 0.00000 89 4XX 0.00122 0.00000 0.00000 0.00000 -0.00062 90 4YY 0.00863 0.00000 0.00000 0.00000 0.01167 91 4ZZ 0.00138 0.00000 0.00000 0.00000 -0.00047 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PX 0.42879 87 3PY 0.00000 0.32045 88 3PZ 0.00000 0.00000 0.43413 89 4XX 0.00000 0.00000 0.00000 0.00073 90 4YY 0.00000 0.00000 0.00000 0.00001 0.00424 91 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00003 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 4ZZ 0.00078 92 4XY 0.00000 0.00143 93 4XZ 0.00000 0.00000 0.00004 94 4YZ 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 Cl 1S 1.99874 2 2S 1.99117 3 2PX 1.98833 4 2PY 1.98833 5 2PZ 1.99019 6 3S 1.70749 7 3PX 0.87446 8 3PY 0.87446 9 3PZ 1.05271 10 4S 0.17851 11 4PX 0.08354 12 4PY 0.08354 13 4PZ 0.22010 14 5XX 0.05755 15 5YY 0.05755 16 5ZZ 0.05783 17 5XY 0.04563 18 5XZ 0.03690 19 5YZ 0.03690 20 2 F 1S 1.99344 21 2S 0.96911 22 2PX 1.21975 23 2PY 1.21975 24 2PZ 0.80330 25 3S 1.00480 26 3PX 0.74245 27 3PY 0.74245 28 3PZ 0.52516 29 4XX 0.00338 30 4YY 0.00338 31 4ZZ 0.03998 32 4XY 0.00030 33 4XZ 0.00427 34 4YZ 0.00427 35 3 F 1S 1.99336 36 2S 0.95818 37 2PX 1.18912 38 2PY 0.87846 39 2PZ 1.18610 40 3S 1.00944 41 3PX 0.75261 42 3PY 0.58166 43 3PZ 0.75218 44 4XX 0.00302 45 4YY 0.03572 46 4ZZ 0.00330 47 4XY 0.00345 48 4XZ 0.00014 49 4YZ 0.00332 50 4 F 1S 1.99336 51 2S 0.95818 52 2PX 0.87846 53 2PY 1.18912 54 2PZ 1.18610 55 3S 1.00944 56 3PX 0.58166 57 3PY 0.75261 58 3PZ 0.75218 59 4XX 0.03572 60 4YY 0.00302 61 4ZZ 0.00330 62 4XY 0.00345 63 4XZ 0.00332 64 4YZ 0.00014 65 5 F 1S 1.99336 66 2S 0.95818 67 2PX 0.87846 68 2PY 1.18912 69 2PZ 1.18610 70 3S 1.00944 71 3PX 0.58166 72 3PY 0.75261 73 3PZ 0.75218 74 4XX 0.03572 75 4YY 0.00302 76 4ZZ 0.00330 77 4XY 0.00345 78 4XZ 0.00332 79 4YZ 0.00014 80 6 F 1S 1.99336 81 2S 0.95818 82 2PX 1.18912 83 2PY 0.87846 84 2PZ 1.18610 85 3S 1.00944 86 3PX 0.75261 87 3PY 0.58166 88 3PZ 0.75218 89 4XX 0.00302 90 4YY 0.03572 91 4ZZ 0.00330 92 4XY 0.00345 93 4XZ 0.00014 94 4YZ 0.00332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 14.946235 0.108734 0.067236 0.067236 0.067236 0.067236 2 F 0.108734 9.259531 -0.023119 -0.023119 -0.023119 -0.023119 3 F 0.067236 -0.023119 9.323341 -0.009223 -0.009223 0.001063 4 F 0.067236 -0.023119 -0.009223 9.323341 0.001063 -0.009223 5 F 0.067236 -0.023119 -0.009223 0.001063 9.323341 -0.009223 6 F 0.067236 -0.023119 0.001063 -0.009223 -0.009223 9.323341 Mulliken charges: 1 1 Cl 1.676088 2 F -0.275788 3 F -0.350075 4 F -0.350075 5 F -0.350075 6 F -0.350075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.676088 2 F -0.275788 3 F -0.350075 4 F -0.350075 5 F -0.350075 6 F -0.350075 Electronic spatial extent (au): = 519.9366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8378 Tot= 0.8378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8481 YY= -38.8481 ZZ= -34.2621 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5287 YY= -1.5287 ZZ= 3.0573 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1170 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5815 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5815 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.1470 YYYY= -190.1470 ZZZZ= -78.4357 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.9865 XXZZ= -44.7839 YYZZ= -44.7839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.117938427417D+02 E-N=-3.103731278222D+03 KE= 9.542025498622D+02 Symmetry A1 KE= 6.444747565027D+02 Symmetry A2 KE= 1.273681681731D+01 Symmetry B1 KE= 1.484954882711D+02 Symmetry B2 KE= 1.484954882711D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.962352 136.913406 2 (A1)--O -24.791130 37.083992 3 (A1)--O -24.741304 37.087462 4 (B2)--O -24.741304 37.084372 5 (E)--O -24.741301 37.081528 6 (E)--O -24.741301 37.081528 7 (A1)--O -9.828032 21.595208 8 (E)--O -7.591053 20.556781 9 (E)--O -7.591053 20.556781 10 (A1)--O -7.583850 20.567565 11 (A1)--O -1.354676 3.196470 12 (A1)--O -1.228066 3.908416 13 (E)--O -1.224247 3.713565 14 (E)--O -1.224247 3.713565 15 (B2)--O -1.187782 4.019314 16 (A1)--O -0.930800 4.303160 17 (E)--O -0.657892 3.093673 18 (E)--O -0.657892 3.093673 19 (A1)--O -0.652430 2.964089 20 (E)--O -0.506025 3.006905 21 (E)--O -0.506025 3.006905 22 (B1)--O -0.495003 2.823129 23 (B2)--O -0.479169 3.234583 24 (A1)--O -0.455896 3.213148 25 (E)--O -0.435648 3.302347 26 (E)--O -0.435648 3.302347 27 (B2)--O -0.434424 3.314244 28 (E)--O -0.424924 3.492945 29 (E)--O -0.424924 3.492945 30 (A2)--O -0.405900 3.545279 31 (A1)--O -0.372784 3.751951 32 (A1)--V -0.163472 4.555621 33 (E)--V -0.086495 4.688975 34 (E)--V -0.086495 4.688975 35 (A1)--V 0.305031 2.392105 36 (E)--V 0.369990 2.154195 37 (E)--V 0.369990 2.154195 38 (A1)--V 0.448332 2.227540 39 (B1)--V 0.499819 3.058899 40 (E)--V 0.552079 3.028729 41 (E)--V 0.552079 3.028729 42 (A1)--V 0.747525 3.295146 43 (B2)--V 0.754512 3.492155 44 (B2)--V 1.028675 3.183887 45 (A1)--V 1.049529 3.430012 46 (E)--V 1.090665 4.206459 47 (E)--V 1.090665 4.206459 48 (B1)--V 1.091030 4.189094 49 (A1)--V 1.121226 4.338817 50 (E)--V 1.123262 4.015044 51 (E)--V 1.123262 4.015044 52 (B2)--V 1.171153 4.510550 53 (E)--V 1.247862 4.385326 54 (E)--V 1.247862 4.385326 55 (A1)--V 1.278436 4.151454 56 (A2)--V 1.363046 4.482671 57 (E)--V 1.400352 4.208245 58 (E)--V 1.400352 4.208245 59 (B2)--V 1.446818 3.399190 60 (A1)--V 1.469294 3.341922 61 (B2)--V 1.709604 2.828277 62 (E)--V 1.715498 2.792372 63 (E)--V 1.715498 2.792372 64 (B1)--V 1.732917 2.754104 65 (E)--V 1.794243 2.997671 66 (E)--V 1.794243 2.997671 67 (A1)--V 1.813828 2.922997 68 (B1)--V 1.820102 2.842617 69 (A2)--V 1.825205 2.826781 70 (E)--V 1.843974 3.219843 71 (E)--V 1.843974 3.219843 72 (B2)--V 1.877526 3.095370 73 (E)--V 1.889364 3.280005 74 (E)--V 1.889364 3.280005 75 (A2)--V 1.932938 3.310273 76 (B1)--V 1.935776 3.211577 77 (B2)--V 1.954007 3.195933 78 (A1)--V 1.954642 3.672912 79 (E)--V 1.958243 3.219241 80 (E)--V 1.958243 3.219241 81 (A1)--V 2.044349 4.919542 82 (E)--V 2.070342 3.693704 83 (E)--V 2.070342 3.693704 84 (E)--V 2.248319 5.332370 85 (E)--V 2.248319 5.332370 86 (A1)--V 2.570996 5.503477 87 (B2)--V 2.708133 5.214913 88 (A1)--V 2.881963 6.828625 89 (B2)--V 3.791458 10.850719 90 (A1)--V 3.831829 10.841882 91 (E)--V 4.321229 12.507640 92 (E)--V 4.321229 12.507640 93 (A1)--V 4.380794 13.800615 94 (A1)--V 6.410848 16.811206 Total kinetic energy from orbitals= 9.542025498622D+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: ClF5 optimisation Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -101.19776 2 Cl 1 S Cor( 2S) 1.99995 -10.50744 3 Cl 1 S Val( 3S) 1.81021 -0.99258 4 Cl 1 S Ryd( 4S) 0.01213 1.08399 5 Cl 1 S Ryd( 5S) 0.00001 4.14095 6 Cl 1 px Cor( 2p) 1.99998 -7.58691 7 Cl 1 px Val( 3p) 0.90799 -0.42667 8 Cl 1 px Ryd( 4p) 0.00837 0.51220 9 Cl 1 py Cor( 2p) 1.99998 -7.58691 10 Cl 1 py Val( 3p) 0.90799 -0.42667 11 Cl 1 py Ryd( 4p) 0.00837 0.51220 12 Cl 1 pz Cor( 2p) 1.99998 -7.58105 13 Cl 1 pz Val( 3p) 1.21796 -0.46699 14 Cl 1 pz Ryd( 4p) 0.01216 0.40682 15 Cl 1 dxy Ryd( 3d) 0.01842 0.64209 16 Cl 1 dxz Ryd( 3d) 0.01496 0.64828 17 Cl 1 dyz Ryd( 3d) 0.01496 0.64828 18 Cl 1 dx2y2 Ryd( 3d) 0.03543 0.83356 19 Cl 1 dz2 Ryd( 3d) 0.03301 0.81114 20 F 2 S Cor( 1S) 1.99998 -24.61470 21 F 2 S Val( 2S) 1.95725 -1.35390 22 F 2 S Ryd( 3S) 0.00422 1.25044 23 F 2 S Ryd( 4S) 0.00008 3.47548 24 F 2 px Val( 2p) 1.97229 -0.47995 25 F 2 px Ryd( 3p) 0.00063 1.26477 26 F 2 py Val( 2p) 1.97229 -0.47995 27 F 2 py Ryd( 3p) 0.00063 1.26477 28 F 2 pz Val( 2p) 1.42031 -0.48252 29 F 2 pz Ryd( 3p) 0.00025 3.01430 30 F 2 dxy Ryd( 3d) 0.00007 1.77248 31 F 2 dxz Ryd( 3d) 0.00193 1.83492 32 F 2 dyz Ryd( 3d) 0.00193 1.83492 33 F 2 dx2y2 Ryd( 3d) 0.00008 1.84126 34 F 2 dz2 Ryd( 3d) 0.00274 2.18139 35 F 3 S Cor( 1S) 1.99999 -24.56889 36 F 3 S Val( 2S) 1.95547 -1.30877 37 F 3 S Ryd( 3S) 0.00079 1.35286 38 F 3 S Ryd( 4S) 0.00020 3.49683 39 F 3 px Val( 2p) 1.96164 -0.43817 40 F 3 px Ryd( 3p) 0.00049 1.29186 41 F 3 py Val( 2p) 1.53153 -0.44227 42 F 3 py Ryd( 3p) 0.00041 2.51291 43 F 3 pz Val( 2p) 1.95954 -0.43906 44 F 3 pz Ryd( 3p) 0.00019 1.32016 45 F 3 dxy Ryd( 3d) 0.00162 1.85516 46 F 3 dxz Ryd( 3d) 0.00004 1.80642 47 F 3 dyz Ryd( 3d) 0.00154 1.86699 48 F 3 dx2y2 Ryd( 3d) 0.00178 2.08517 49 F 3 dz2 Ryd( 3d) 0.00065 1.92590 50 F 4 S Cor( 1S) 1.99999 -24.56889 51 F 4 S Val( 2S) 1.95547 -1.30877 52 F 4 S Ryd( 3S) 0.00079 1.35286 53 F 4 S Ryd( 4S) 0.00020 3.49683 54 F 4 px Val( 2p) 1.53153 -0.44227 55 F 4 px Ryd( 3p) 0.00041 2.51291 56 F 4 py Val( 2p) 1.96164 -0.43817 57 F 4 py Ryd( 3p) 0.00049 1.29186 58 F 4 pz Val( 2p) 1.95954 -0.43906 59 F 4 pz Ryd( 3p) 0.00019 1.32016 60 F 4 dxy Ryd( 3d) 0.00162 1.85516 61 F 4 dxz Ryd( 3d) 0.00154 1.86699 62 F 4 dyz Ryd( 3d) 0.00004 1.80642 63 F 4 dx2y2 Ryd( 3d) 0.00178 2.08517 64 F 4 dz2 Ryd( 3d) 0.00065 1.92590 65 F 5 S Cor( 1S) 1.99999 -24.56889 66 F 5 S Val( 2S) 1.95547 -1.30877 67 F 5 S Ryd( 3S) 0.00079 1.35286 68 F 5 S Ryd( 4S) 0.00020 3.49683 69 F 5 px Val( 2p) 1.53153 -0.44227 70 F 5 px Ryd( 3p) 0.00041 2.51291 71 F 5 py Val( 2p) 1.96164 -0.43817 72 F 5 py Ryd( 3p) 0.00049 1.29186 73 F 5 pz Val( 2p) 1.95954 -0.43906 74 F 5 pz Ryd( 3p) 0.00019 1.32016 75 F 5 dxy Ryd( 3d) 0.00162 1.85516 76 F 5 dxz Ryd( 3d) 0.00154 1.86699 77 F 5 dyz Ryd( 3d) 0.00004 1.80642 78 F 5 dx2y2 Ryd( 3d) 0.00178 2.08517 79 F 5 dz2 Ryd( 3d) 0.00065 1.92590 80 F 6 S Cor( 1S) 1.99999 -24.56889 81 F 6 S Val( 2S) 1.95547 -1.30877 82 F 6 S Ryd( 3S) 0.00079 1.35286 83 F 6 S Ryd( 4S) 0.00020 3.49683 84 F 6 px Val( 2p) 1.96164 -0.43817 85 F 6 px Ryd( 3p) 0.00049 1.29186 86 F 6 py Val( 2p) 1.53153 -0.44227 87 F 6 py Ryd( 3p) 0.00041 2.51291 88 F 6 pz Val( 2p) 1.95954 -0.43906 89 F 6 pz Ryd( 3p) 0.00019 1.32016 90 F 6 dxy Ryd( 3d) 0.00162 1.85516 91 F 6 dxz Ryd( 3d) 0.00004 1.80642 92 F 6 dyz Ryd( 3d) 0.00154 1.86699 93 F 6 dx2y2 Ryd( 3d) 0.00178 2.08517 94 F 6 dz2 Ryd( 3d) 0.00065 1.92590 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.99816 9.99988 4.84414 0.15782 15.00184 F 2 -0.33468 1.99998 7.32214 0.01256 9.33468 F 3 -0.41587 1.99999 7.40818 0.00770 9.41587 F 4 -0.41587 1.99999 7.40818 0.00770 9.41587 F 5 -0.41587 1.99999 7.40818 0.00770 9.41587 F 6 -0.41587 1.99999 7.40818 0.00770 9.41587 ======================================================================= * Total * 0.00000 19.99980 41.79901 0.20119 62.00000 Natural Population -------------------------------------------------------- Core 19.99980 ( 99.9990% of 20) Valence 41.79901 ( 99.5214% of 42) Natural Minimal Basis 61.79881 ( 99.6755% of 62) Natural Rydberg Basis 0.20119 ( 0.3245% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.81)3p( 3.03)4S( 0.01)3d( 0.12)4p( 0.03) F 2 [core]2S( 1.96)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 5 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 6 [core]2S( 1.96)2p( 5.45)3d( 0.01) 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 60.80309 1.19691 10 5 0 16 5 5 0.12 2(2) 1.90 60.80309 1.19691 10 5 0 16 5 5 0.12 3(1) 1.80 60.80309 1.19691 10 5 0 16 1 5 0.12 4(2) 1.80 60.80309 1.19691 10 5 0 16 1 5 0.12 5(1) 1.70 60.80309 1.19691 10 5 0 16 0 5 0.12 6(2) 1.70 60.80309 1.19691 10 5 0 16 0 5 0.12 7(1) 1.60 60.80309 1.19691 10 5 0 16 0 5 0.12 8(2) 1.60 60.80309 1.19691 10 5 0 16 0 5 0.12 9(1) 1.50 60.80309 1.19691 10 5 0 16 0 5 0.12 10(2) 1.50 60.80309 1.19691 10 5 0 16 0 5 0.12 11(1) 1.80 60.80309 1.19691 10 5 0 16 1 5 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99980 ( 99.999% of 20) Valence Lewis 40.80328 ( 97.151% of 42) ================== ============================ Total Lewis 60.80309 ( 98.069% of 62) ----------------------------------------------------- Valence non-Lewis 1.11254 ( 1.794% of 62) Rydberg non-Lewis 0.08437 ( 0.136% of 62) ================== ============================ Total non-Lewis 1.19691 ( 1.931% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.79510) BD ( 1)Cl 1 - F 2 ( 26.21%) 0.5119*Cl 1 s( 11.02%)p 5.09( 56.07%)d 2.99( 32.91%) 0.0000 0.0000 0.3205 0.0863 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7088 0.2416 0.0000 0.0000 0.0000 0.0000 0.5736 ( 73.79%) 0.8590* F 2 s( 6.53%)p14.27( 93.27%)d 0.03( 0.19%) 0.0000 0.2555 -0.0088 0.0019 0.0000 0.0000 0.0000 0.0000 0.9657 0.0097 0.0000 0.0000 0.0000 0.0000 0.0437 2. (1.84600) BD ( 1)Cl 1 - F 3 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 -0.1511 0.1216 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 0.2727 0.1459 0.0000 0.0000 0.0269 0.5000 0.3416 ( 78.29%) 0.8848* F 3 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 -0.2827 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0198 -0.0015 0.0000 0.0000 0.0008 0.0337 0.0204 3. (1.84600) BD ( 1)Cl 1 - F 4 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 -0.1511 0.1216 -0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 0.2727 0.1459 0.0000 0.0269 0.0000 -0.5000 0.3416 ( 78.29%) 0.8848* F 4 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 -0.2827 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0198 -0.0015 0.0000 0.0008 0.0000 -0.0337 0.0204 4. (1.84600) BD ( 1)Cl 1 - F 5 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 0.1511 -0.1216 0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 -0.2727 -0.1459 0.0000 0.0269 0.0000 0.5000 -0.3416 ( 78.29%) 0.8848* F 5 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 0.2827 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0198 0.0015 0.0000 0.0008 0.0000 0.0337 -0.0204 5. (1.84600) BD ( 1)Cl 1 - F 6 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 0.1511 -0.1216 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 -0.2727 -0.1459 0.0000 0.0000 0.0269 -0.5000 -0.3416 ( 78.29%) 0.8848* F 6 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0198 0.0015 0.0000 0.0000 0.0008 -0.0337 -0.0204 6. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99995) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99828) LP ( 1)Cl 1 s( 80.54%)p 0.24( 19.40%)d 0.00( 0.06%) 0.0000 0.0000 0.8972 0.0215 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4393 0.0318 0.0000 0.0000 0.0000 0.0000 0.0249 17. (1.99774) LP ( 1) F 2 s( 93.45%)p 0.07( 6.55%)d 0.00( 0.00%) 0.0000 0.9667 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2558 0.0005 0.0000 0.0000 0.0000 0.0000 0.0020 18. (1.97401) LP ( 2) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0293 0.0000 0.0000 0.0000 19. (1.97401) LP ( 3) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0293 0.0000 0.0000 20. (1.99792) LP ( 1) F 3 s( 87.14%)p 0.15( 12.85%)d 0.00( 0.00%) 0.0000 0.9335 -0.0021 -0.0006 0.0000 0.0000 0.2707 -0.0016 -0.2351 0.0007 0.0000 0.0000 0.0060 -0.0007 -0.0006 21. (1.96309) LP ( 2) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0022 0.0000 0.0000 0.0000 22. (1.95901) LP ( 3) F 3 s( 4.85%)p19.61( 95.08%)d 0.01( 0.07%) 0.0000 0.2202 -0.0022 -0.0013 0.0000 0.0000 0.0849 0.0027 0.9714 -0.0024 0.0000 0.0000 -0.0260 0.0012 0.0032 23. (1.99792) LP ( 1) F 4 s( 87.14%)p 0.15( 12.85%)d 0.00( 0.00%) 0.0000 0.9335 -0.0021 -0.0006 0.2707 -0.0016 0.0000 0.0000 -0.2351 0.0007 0.0000 0.0060 0.0000 0.0007 -0.0006 24. (1.96309) LP ( 2) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 -0.0268 0.0000 0.0022 0.0000 0.0000 25. (1.95901) LP ( 3) F 4 s( 4.85%)p19.61( 95.08%)d 0.01( 0.07%) 0.0000 0.2202 -0.0022 -0.0013 0.0849 0.0027 0.0000 0.0000 0.9714 -0.0024 0.0000 -0.0260 0.0000 -0.0012 0.0032 26. (1.99792) LP ( 1) F 5 s( 87.14%)p 0.15( 12.85%)d 0.00( 0.00%) 0.0000 0.9335 -0.0021 -0.0006 -0.2707 0.0016 0.0000 0.0000 -0.2351 0.0007 0.0000 -0.0060 0.0000 0.0007 -0.0006 27. (1.96309) LP ( 2) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0268 0.0000 0.0022 0.0000 0.0000 28. (1.95901) LP ( 3) F 5 s( 4.85%)p19.61( 95.08%)d 0.01( 0.07%) 0.0000 0.2202 -0.0022 -0.0013 -0.0849 -0.0027 0.0000 0.0000 0.9714 -0.0024 0.0000 0.0260 0.0000 -0.0012 0.0032 29. (1.99792) LP ( 1) F 6 s( 87.14%)p 0.15( 12.85%)d 0.00( 0.00%) 0.0000 0.9335 -0.0021 -0.0006 0.0000 0.0000 -0.2707 0.0016 -0.2351 0.0007 0.0000 0.0000 -0.0060 -0.0007 -0.0006 30. (1.96309) LP ( 2) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0268 0.0022 0.0000 0.0000 0.0000 31. (1.95901) LP ( 3) F 6 s( 4.85%)p19.61( 95.08%)d 0.01( 0.07%) 0.0000 0.2202 -0.0022 -0.0013 0.0000 0.0000 -0.0849 -0.0027 0.9714 -0.0024 0.0000 0.0000 0.0260 0.0012 0.0032 32. (0.01842) RY*( 1)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 33. (0.01491) RY*( 2)Cl 1 s( 0.00%)p 1.00( 13.05%)d 6.66( 86.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0494 0.3579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9324 0.0000 0.0000 0.0000 34. (0.01491) RY*( 3)Cl 1 s( 0.00%)p 1.00( 13.05%)d 6.66( 86.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0494 0.3579 0.0000 0.0000 0.0000 0.0000 0.0000 0.9324 0.0000 0.0000 35. (0.00726) RY*( 4)Cl 1 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9330 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3593 0.0000 0.0000 36. (0.00726) RY*( 5)Cl 1 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3593 0.0000 0.0000 0.0000 37. (0.00594) RY*( 6)Cl 1 s( 26.67%)p 2.58( 68.84%)d 0.17( 4.48%) 0.0000 0.0000 0.0285 0.5154 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.8290 0.0000 0.0000 0.0000 0.0000 0.2117 38. (0.00037) RY*( 7)Cl 1 s( 67.10%)p 0.26( 17.27%)d 0.23( 15.63%) 0.0000 0.0000 0.0143 0.8094 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0759 0.4086 0.0000 0.0000 0.0000 0.0000 -0.3953 39. (0.00000) RY*( 8)Cl 1 s( 99.62%)p 0.00( 0.14%)d 0.00( 0.24%) 40. (0.00450) RY*( 1) F 2 s( 99.88%)p 0.00( 0.01%)d 0.00( 0.11%) 0.0000 0.0039 0.9994 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0095 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0326 41. (0.00077) RY*( 2) F 2 s( 0.00%)p 1.00( 76.67%)d 0.30( 23.33%) 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8755 0.0000 0.0000 0.0000 0.0000 0.0000 0.4830 0.0000 0.0000 0.0000 42. (0.00077) RY*( 3) F 2 s( 0.00%)p 1.00( 76.67%)d 0.30( 23.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8755 0.0000 0.0000 0.0000 0.0000 0.4830 0.0000 0.0000 43. (0.00019) RY*( 4) F 2 s( 29.97%)p 1.63( 48.88%)d 0.71( 21.14%) 0.0000 -0.0081 0.0163 0.5472 0.0000 0.0000 0.0000 0.0000 -0.0266 0.6987 0.0000 0.0000 0.0000 0.0000 0.4598 44. (0.00008) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00007) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00006) RY*( 7) F 2 s( 0.00%)p 1.00( 23.41%)d 3.27( 76.59%) 47. (0.00006) RY*( 8) F 2 s( 0.00%)p 1.00( 23.41%)d 3.27( 76.59%) 48. (0.00002) RY*( 9) F 2 s( 27.31%)p 1.87( 51.18%)d 0.79( 21.51%) 49. (0.00001) RY*(10) F 2 s( 42.84%)p 0.00( 0.11%)d 1.33( 57.05%) 50. (0.00068) RY*( 1) F 3 s( 84.08%)p 0.11( 9.10%)d 0.08( 6.82%) 0.0000 0.0039 0.8805 -0.2559 0.0000 0.0000 -0.0049 0.3006 -0.0020 0.0255 0.0000 0.0000 -0.0637 0.2122 0.1383 51. (0.00064) RY*( 2) F 3 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 -0.5463 -0.0338 0.0000 0.0000 0.0000 52. (0.00047) RY*( 3) F 3 s( 32.16%)p 1.26( 40.55%)d 0.85( 27.29%) 0.0000 0.0005 0.3231 0.4661 0.0000 0.0000 0.0015 -0.6340 0.0146 -0.0574 0.0000 0.0000 0.4592 0.2477 0.0261 53. (0.00021) RY*( 4) F 3 s( 3.11%)p25.39( 79.07%)d 5.72( 17.82%) 0.0000 -0.0016 0.0623 0.1651 0.0000 0.0000 0.0056 -0.1389 -0.0053 0.8783 0.0000 0.0000 -0.3296 0.0937 -0.2465 54. (0.00008) RY*( 5) F 3 s( 27.78%)p 0.02( 0.66%)d 2.58( 71.56%) 55. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 15.81%)d 5.32( 84.19%) 56. (0.00003) RY*( 7) F 3 s( 12.97%)p 0.47( 6.04%)d 6.25( 80.99%) 57. (0.00002) RY*( 8) F 3 s( 0.00%)p 1.00( 14.22%)d 6.03( 85.78%) 58. (0.00000) RY*( 9) F 3 s( 35.88%)p 1.32( 47.50%)d 0.46( 16.62%) 59. (0.00001) RY*(10) F 3 s( 4.03%)p 4.29( 17.30%)d19.52( 78.67%) 60. (0.00068) RY*( 1) F 4 s( 84.08%)p 0.11( 9.10%)d 0.08( 6.82%) 0.0000 0.0039 0.8805 -0.2559 -0.0049 0.3006 0.0000 0.0000 -0.0020 0.0255 0.0000 -0.0637 0.0000 -0.2122 0.1383 61. (0.00064) RY*( 2) F 4 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 -0.5463 0.0000 -0.0338 0.0000 0.0000 62. (0.00047) RY*( 3) F 4 s( 32.16%)p 1.26( 40.55%)d 0.85( 27.29%) 0.0000 0.0005 0.3231 0.4661 0.0015 -0.6340 0.0000 0.0000 0.0146 -0.0574 0.0000 0.4592 0.0000 -0.2477 0.0261 63. (0.00021) RY*( 4) F 4 s( 3.11%)p25.39( 79.07%)d 5.72( 17.82%) 0.0000 -0.0016 0.0623 0.1651 0.0056 -0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 -0.3296 0.0000 -0.0937 -0.2465 64. (0.00008) RY*( 5) F 4 s( 27.78%)p 0.02( 0.66%)d 2.58( 71.56%) 65. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 15.81%)d 5.32( 84.19%) 66. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 14.22%)d 6.03( 85.78%) 67. (0.00003) RY*( 8) F 4 s( 12.97%)p 0.47( 6.04%)d 6.25( 80.99%) 68. (0.00000) RY*( 9) F 4 s( 35.88%)p 1.32( 47.50%)d 0.46( 16.62%) 69. (0.00001) RY*(10) F 4 s( 4.03%)p 4.29( 17.30%)d19.52( 78.67%) 70. (0.00068) RY*( 1) F 5 s( 84.08%)p 0.11( 9.10%)d 0.08( 6.82%) 0.0000 0.0039 0.8805 -0.2559 0.0049 -0.3006 0.0000 0.0000 -0.0020 0.0255 0.0000 0.0637 0.0000 -0.2122 0.1383 71. (0.00064) RY*( 2) F 5 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.5463 0.0000 -0.0338 0.0000 0.0000 72. (0.00047) RY*( 3) F 5 s( 32.16%)p 1.26( 40.55%)d 0.85( 27.29%) 0.0000 0.0005 0.3231 0.4661 -0.0015 0.6340 0.0000 0.0000 0.0146 -0.0574 0.0000 -0.4592 0.0000 -0.2477 0.0261 73. (0.00021) RY*( 4) F 5 s( 3.11%)p25.39( 79.07%)d 5.72( 17.82%) 0.0000 -0.0016 0.0623 0.1651 -0.0056 0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 0.3296 0.0000 -0.0937 -0.2465 74. (0.00008) RY*( 5) F 5 s( 27.78%)p 0.02( 0.66%)d 2.58( 71.56%) 75. (0.00005) RY*( 6) F 5 s( 0.00%)p 1.00( 15.81%)d 5.32( 84.19%) 76. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 14.22%)d 6.03( 85.78%) 77. (0.00003) RY*( 8) F 5 s( 12.97%)p 0.47( 6.04%)d 6.25( 80.99%) 78. (0.00000) RY*( 9) F 5 s( 35.88%)p 1.32( 47.50%)d 0.46( 16.62%) 79. (0.00001) RY*(10) F 5 s( 4.03%)p 4.29( 17.30%)d19.52( 78.67%) 80. (0.00068) RY*( 1) F 6 s( 84.08%)p 0.11( 9.10%)d 0.08( 6.82%) 0.0000 0.0039 0.8805 -0.2559 0.0000 0.0000 0.0049 -0.3006 -0.0020 0.0255 0.0000 0.0000 0.0637 0.2122 0.1383 81. (0.00064) RY*( 2) F 6 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 0.5463 -0.0338 0.0000 0.0000 0.0000 82. (0.00047) RY*( 3) F 6 s( 32.16%)p 1.26( 40.55%)d 0.85( 27.29%) 0.0000 0.0005 0.3231 0.4661 0.0000 0.0000 -0.0015 0.6340 0.0146 -0.0574 0.0000 0.0000 -0.4592 0.2477 0.0261 83. (0.00021) RY*( 4) F 6 s( 3.11%)p25.39( 79.07%)d 5.72( 17.82%) 0.0000 -0.0016 0.0623 0.1651 0.0000 0.0000 -0.0056 0.1389 -0.0053 0.8783 0.0000 0.0000 0.3296 0.0937 -0.2465 84. (0.00008) RY*( 5) F 6 s( 27.78%)p 0.02( 0.66%)d 2.58( 71.56%) 85. (0.00005) RY*( 6) F 6 s( 0.00%)p 1.00( 15.81%)d 5.32( 84.19%) 86. (0.00003) RY*( 7) F 6 s( 12.97%)p 0.47( 6.04%)d 6.25( 80.99%) 87. (0.00002) RY*( 8) F 6 s( 0.00%)p 1.00( 14.22%)d 6.03( 85.78%) 88. (0.00000) RY*( 9) F 6 s( 35.88%)p 1.32( 47.50%)d 0.46( 16.62%) 89. (0.00001) RY*(10) F 6 s( 4.03%)p 4.29( 17.30%)d19.52( 78.67%) 90. (0.22026) BD*( 1)Cl 1 - F 2 ( 73.79%) 0.8590*Cl 1 s( 11.02%)p 5.09( 56.07%)d 2.99( 32.91%) 0.0000 0.0000 0.3205 0.0863 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7088 0.2416 0.0000 0.0000 0.0000 0.0000 0.5736 ( 26.21%) -0.5119* F 2 s( 6.53%)p14.27( 93.27%)d 0.03( 0.19%) 0.0000 0.2555 -0.0088 0.0019 0.0000 0.0000 0.0000 0.0000 0.9657 0.0097 0.0000 0.0000 0.0000 0.0000 0.0437 91. (0.22307) BD*( 1)Cl 1 - F 3 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 -0.1511 0.1216 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 0.2727 0.1459 0.0000 0.0000 0.0269 0.5000 0.3416 ( 21.71%) -0.4659* F 3 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 -0.2827 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0198 -0.0015 0.0000 0.0000 0.0008 0.0337 0.0204 92. (0.22307) BD*( 1)Cl 1 - F 4 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 -0.1511 0.1216 -0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 0.2727 0.1459 0.0000 0.0269 0.0000 -0.5000 0.3416 ( 21.71%) -0.4659* F 4 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 -0.2827 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0198 -0.0015 0.0000 0.0008 0.0000 -0.0337 0.0204 93. (0.22307) BD*( 1)Cl 1 - F 5 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 0.1511 -0.1216 0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 -0.2727 -0.1459 0.0000 0.0269 0.0000 0.5000 -0.3416 ( 21.71%) -0.4659* F 5 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 0.2827 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0198 0.0015 0.0000 0.0008 0.0000 0.0337 -0.0204 94. (0.22307) BD*( 1)Cl 1 - F 6 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 0.1511 -0.1216 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 -0.2727 -0.1459 0.0000 0.0000 0.0269 -0.5000 -0.3416 ( 21.71%) -0.4659* F 6 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0198 0.0015 0.0000 0.0000 0.0008 -0.0337 -0.0204 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 94.4 90.0 121.7 90.0 27.2 88.7 270.0 3.2 3. BD ( 1)Cl 1 - F 4 94.4 0.0 121.7 0.0 27.2 88.7 180.0 3.2 4. BD ( 1)Cl 1 - F 5 94.4 180.0 121.7 180.0 27.2 88.7 0.0 3.2 5. BD ( 1)Cl 1 - F 6 94.4 270.0 121.7 270.0 27.2 88.7 90.0 3.2 18. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 21. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 3 -- -- 5.2 90.0 -- -- -- -- 24. LP ( 2) F 4 -- -- 90.0 90.0 -- -- -- -- 25. LP ( 3) F 4 -- -- 5.2 0.0 -- -- -- -- 27. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 28. LP ( 3) F 5 -- -- 5.2 180.0 -- -- -- -- 30. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) F 6 -- -- 5.2 270.0 -- -- -- -- 91. BD*( 1)Cl 1 - F 3 94.4 90.0 121.7 90.0 27.2 88.7 270.0 3.2 92. BD*( 1)Cl 1 - F 4 94.4 0.0 121.7 0.0 27.2 88.7 180.0 3.2 93. BD*( 1)Cl 1 - F 5 94.4 180.0 121.7 180.0 27.2 88.7 0.0 3.2 94. BD*( 1)Cl 1 - F 6 94.4 270.0 121.7 270.0 27.2 88.7 90.0 3.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 37. RY*( 6)Cl 1 2.19 1.44 0.053 1. BD ( 1)Cl 1 - F 2 / 40. RY*( 1) F 2 5.55 1.95 0.098 1. BD ( 1)Cl 1 - F 2 / 43. RY*( 4) F 2 2.42 3.31 0.084 1. BD ( 1)Cl 1 - F 2 / 48. RY*( 9) F 2 1.36 3.87 0.068 1. BD ( 1)Cl 1 - F 2 / 90. BD*( 1)Cl 1 - F 2 6.26 0.81 0.064 1. BD ( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 44.29 0.87 0.176 1. BD ( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 44.29 0.87 0.176 1. BD ( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 44.29 0.87 0.176 1. BD ( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 44.29 0.87 0.176 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 2. BD ( 1)Cl 1 - F 3 / 40. RY*( 1) F 2 1.71 1.88 0.053 2. BD ( 1)Cl 1 - F 3 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.136 2. BD ( 1)Cl 1 - F 3 / 91. BD*( 1)Cl 1 - F 3 7.55 0.80 0.070 2. BD ( 1)Cl 1 - F 3 / 92. BD*( 1)Cl 1 - F 4 8.41 0.80 0.074 2. BD ( 1)Cl 1 - F 3 / 93. BD*( 1)Cl 1 - F 5 8.41 0.80 0.074 2. BD ( 1)Cl 1 - F 3 / 94. BD*( 1)Cl 1 - F 6 94.71 0.80 0.249 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 3. BD ( 1)Cl 1 - F 4 / 40. RY*( 1) F 2 1.71 1.88 0.053 3. BD ( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.136 3. BD ( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 8.41 0.80 0.074 3. BD ( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 4 7.55 0.80 0.070 3. BD ( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 94.71 0.80 0.249 3. BD ( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 8.41 0.80 0.074 4. BD ( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 4. BD ( 1)Cl 1 - F 5 / 40. RY*( 1) F 2 1.71 1.88 0.053 4. BD ( 1)Cl 1 - F 5 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.136 4. BD ( 1)Cl 1 - F 5 / 91. BD*( 1)Cl 1 - F 3 8.41 0.80 0.074 4. BD ( 1)Cl 1 - F 5 / 92. BD*( 1)Cl 1 - F 4 94.71 0.80 0.249 4. BD ( 1)Cl 1 - F 5 / 93. BD*( 1)Cl 1 - F 5 7.55 0.80 0.070 4. BD ( 1)Cl 1 - F 5 / 94. BD*( 1)Cl 1 - F 6 8.41 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 5. BD ( 1)Cl 1 - F 6 / 40. RY*( 1) F 2 1.71 1.88 0.053 5. BD ( 1)Cl 1 - F 6 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.136 5. BD ( 1)Cl 1 - F 6 / 91. BD*( 1)Cl 1 - F 3 94.71 0.80 0.249 5. BD ( 1)Cl 1 - F 6 / 92. BD*( 1)Cl 1 - F 4 8.41 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 93. BD*( 1)Cl 1 - F 5 8.41 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 94. BD*( 1)Cl 1 - F 6 7.55 0.80 0.070 7. CR ( 2)Cl 1 / 90. BD*( 1)Cl 1 - F 2 1.24 10.61 0.109 11. CR ( 1) F 2 / 91. BD*( 1)Cl 1 - F 3 0.64 24.77 0.120 11. CR ( 1) F 2 / 92. BD*( 1)Cl 1 - F 4 0.64 24.77 0.120 11. CR ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 0.64 24.77 0.120 11. CR ( 1) F 2 / 94. BD*( 1)Cl 1 - F 6 0.64 24.77 0.120 12. CR ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 1.92 24.72 0.206 13. CR ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 1.92 24.72 0.206 14. CR ( 1) F 5 / 92. BD*( 1)Cl 1 - F 4 1.92 24.72 0.206 15. CR ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 1.92 24.72 0.206 16. LP ( 1)Cl 1 / 90. BD*( 1)Cl 1 - F 2 6.38 1.01 0.076 17. LP ( 1) F 2 / 37. RY*( 6)Cl 1 2.83 2.02 0.068 17. LP ( 1) F 2 / 91. BD*( 1)Cl 1 - F 3 1.62 1.44 0.046 17. LP ( 1) F 2 / 92. BD*( 1)Cl 1 - F 4 1.62 1.44 0.046 17. LP ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 1.62 1.44 0.046 17. LP ( 1) F 2 / 94. BD*( 1)Cl 1 - F 6 1.62 1.44 0.046 18. LP ( 2) F 2 / 33. RY*( 2)Cl 1 2.10 1.07 0.042 18. LP ( 2) F 2 / 36. RY*( 5)Cl 1 1.04 1.05 0.030 18. LP ( 2) F 2 / 92. BD*( 1)Cl 1 - F 4 2.38 0.64 0.037 18. LP ( 2) F 2 / 93. BD*( 1)Cl 1 - F 5 2.38 0.64 0.037 19. LP ( 3) F 2 / 34. RY*( 3)Cl 1 2.10 1.07 0.042 19. LP ( 3) F 2 / 35. RY*( 4)Cl 1 1.04 1.05 0.030 19. LP ( 3) F 2 / 91. BD*( 1)Cl 1 - F 3 2.38 0.64 0.037 19. LP ( 3) F 2 / 94. BD*( 1)Cl 1 - F 6 2.38 0.64 0.037 20. LP ( 1) F 3 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 20. LP ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 5.62 1.34 0.082 21. LP ( 2) F 3 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 21. LP ( 2) F 3 / 92. BD*( 1)Cl 1 - F 4 2.53 0.59 0.036 21. LP ( 2) F 3 / 93. BD*( 1)Cl 1 - F 5 2.53 0.59 0.036 22. LP ( 3) F 3 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 22. LP ( 3) F 3 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 22. LP ( 3) F 3 / 94. BD*( 1)Cl 1 - F 6 3.10 0.64 0.042 23. LP ( 1) F 4 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 23. LP ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 5.62 1.34 0.082 24. LP ( 2) F 4 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 24. LP ( 2) F 4 / 91. BD*( 1)Cl 1 - F 3 2.53 0.59 0.036 24. LP ( 2) F 4 / 94. BD*( 1)Cl 1 - F 6 2.53 0.59 0.036 25. LP ( 3) F 4 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 25. LP ( 3) F 4 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 25. LP ( 3) F 4 / 93. BD*( 1)Cl 1 - F 5 3.10 0.64 0.042 26. LP ( 1) F 5 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 26. LP ( 1) F 5 / 92. BD*( 1)Cl 1 - F 4 5.62 1.34 0.082 27. LP ( 2) F 5 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 27. LP ( 2) F 5 / 91. BD*( 1)Cl 1 - F 3 2.53 0.59 0.036 27. LP ( 2) F 5 / 94. BD*( 1)Cl 1 - F 6 2.53 0.59 0.036 28. LP ( 3) F 5 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 28. LP ( 3) F 5 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 28. LP ( 3) F 5 / 92. BD*( 1)Cl 1 - F 4 3.10 0.64 0.042 29. LP ( 1) F 6 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 29. LP ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 5.62 1.34 0.082 30. LP ( 2) F 6 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 30. LP ( 2) F 6 / 92. BD*( 1)Cl 1 - F 4 2.53 0.59 0.036 30. LP ( 2) F 6 / 93. BD*( 1)Cl 1 - F 5 2.53 0.59 0.036 31. LP ( 3) F 6 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 31. LP ( 3) F 6 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 31. LP ( 3) F 6 / 91. BD*( 1)Cl 1 - F 3 3.10 0.64 0.042 90. BD*( 1)Cl 1 - F 2 / 38. RY*( 7)Cl 1 4.09 0.80 0.153 90. BD*( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 167.37 0.05 0.179 90. BD*( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 167.37 0.05 0.179 90. BD*( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 167.37 0.05 0.179 90. BD*( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 167.37 0.05 0.179 91. BD*( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 91. BD*( 1)Cl 1 - F 3 / 40. RY*( 1) F 2 1.88 1.09 0.120 91. BD*( 1)Cl 1 - F 3 / 43. RY*( 4) F 2 0.75 2.45 0.114 92. BD*( 1)Cl 1 - F 4 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 92. BD*( 1)Cl 1 - F 4 / 40. RY*( 1) F 2 1.88 1.09 0.120 92. BD*( 1)Cl 1 - F 4 / 43. RY*( 4) F 2 0.75 2.45 0.114 93. BD*( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 93. BD*( 1)Cl 1 - F 5 / 40. RY*( 1) F 2 1.88 1.09 0.120 93. BD*( 1)Cl 1 - F 5 / 43. RY*( 4) F 2 0.75 2.45 0.114 94. BD*( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 94. BD*( 1)Cl 1 - F 6 / 40. RY*( 1) F 2 1.88 1.09 0.120 94. BD*( 1)Cl 1 - F 6 / 43. RY*( 4) F 2 0.75 2.45 0.114 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Cl) 1. BD ( 1)Cl 1 - F 2 1.79510 -0.71134 91(g),92(g),93(g),94(g) 90(g),40(g),43(g),37(g) 48(g) 2. BD ( 1)Cl 1 - F 3 1.84600 -0.64133 94(g),90(g),92(g),93(g) 91(g),40(v),37(g) 3. BD ( 1)Cl 1 - F 4 1.84600 -0.64133 93(g),90(g),91(g),94(g) 92(g),40(v),37(g) 4. BD ( 1)Cl 1 - F 5 1.84600 -0.64133 92(g),90(g),91(g),94(g) 93(g),40(v),37(g) 5. BD ( 1)Cl 1 - F 6 1.84600 -0.64133 91(g),90(g),92(g),93(g) 94(g),40(v),37(g) 6. CR ( 1)Cl 1 2.00000 -101.19776 7. CR ( 2)Cl 1 1.99995 -10.50734 90(g) 8. CR ( 3)Cl 1 1.99998 -7.58691 9. CR ( 4)Cl 1 1.99998 -7.58691 10. CR ( 5)Cl 1 1.99998 -7.58104 11. CR ( 1) F 2 1.99998 -24.61477 91(v),92(v),93(v),94(v) 12. CR ( 1) F 3 1.99999 -24.56899 94(v) 13. CR ( 1) F 4 1.99999 -24.56899 93(v) 14. CR ( 1) F 5 1.99999 -24.56899 92(v) 15. CR ( 1) F 6 1.99999 -24.56899 91(v) 16. LP ( 1)Cl 1 1.99828 -0.90807 90(g) 17. LP ( 1) F 2 1.99774 -1.28388 37(v),91(v),92(v),93(v) 94(v) 18. LP ( 2) F 2 1.97401 -0.48130 92(v),93(v),33(v),36(v) 19. LP ( 3) F 2 1.97401 -0.48130 91(v),94(v),34(v),35(v) 20. LP ( 1) F 3 1.99792 -1.18582 94(v),35(v),90(v) 21. LP ( 2) F 3 1.96309 -0.43930 32(v),92(v),93(v) 22. LP ( 3) F 3 1.95901 -0.48176 34(v),94(v),90(v) 23. LP ( 1) F 4 1.99792 -1.18582 93(v),36(v),90(v) 24. LP ( 2) F 4 1.96309 -0.43930 32(v),91(v),94(v) 25. LP ( 3) F 4 1.95901 -0.48176 33(v),93(v),90(v) 26. LP ( 1) F 5 1.99792 -1.18582 92(v),36(v),90(v) 27. LP ( 2) F 5 1.96309 -0.43930 32(v),91(v),94(v) 28. LP ( 3) F 5 1.95901 -0.48176 33(v),92(v),90(v) 29. LP ( 1) F 6 1.99792 -1.18582 91(v),35(v),90(v) 30. LP ( 2) F 6 1.96309 -0.43930 32(v),92(v),93(v) 31. LP ( 3) F 6 1.95901 -0.48176 34(v),91(v),90(v) 32. RY*( 1)Cl 1 0.01842 0.64209 33. RY*( 2)Cl 1 0.01491 0.58613 34. RY*( 3)Cl 1 0.01491 0.58613 35. RY*( 4)Cl 1 0.00726 0.57319 36. RY*( 5)Cl 1 0.00726 0.57319 37. RY*( 6)Cl 1 0.00594 0.73265 38. RY*( 7)Cl 1 0.00037 0.89575 39. RY*( 8)Cl 1 0.00000 4.14442 40. RY*( 1) F 2 0.00450 1.24197 41. RY*( 2) F 2 0.00077 1.48573 42. RY*( 3) F 2 0.00077 1.48573 43. RY*( 4) F 2 0.00019 2.60078 44. RY*( 5) F 2 0.00008 1.84126 45. RY*( 6) F 2 0.00007 1.77248 46. RY*( 7) F 2 0.00006 1.61531 47. RY*( 8) F 2 0.00006 1.61531 48. RY*( 9) F 2 0.00002 3.16099 49. RY*( 10) F 2 0.00001 2.92016 50. RY*( 1) F 3 0.00068 1.33089 51. RY*( 2) F 3 0.00064 1.54324 52. RY*( 3) F 3 0.00047 2.11601 53. RY*( 4) F 3 0.00021 1.50419 54. RY*( 5) F 3 0.00008 2.15031 55. RY*( 6) F 3 0.00005 1.69977 56. RY*( 7) F 3 0.00003 2.23501 57. RY*( 8) F 3 0.00002 1.71155 58. RY*( 9) F 3 0.00000 3.32751 59. RY*( 10) F 3 0.00001 1.90119 60. RY*( 1) F 4 0.00068 1.33089 61. RY*( 2) F 4 0.00064 1.54324 62. RY*( 3) F 4 0.00047 2.11601 63. RY*( 4) F 4 0.00021 1.50419 64. RY*( 5) F 4 0.00008 2.15031 65. RY*( 6) F 4 0.00005 1.69977 66. RY*( 7) F 4 0.00002 1.71155 67. RY*( 8) F 4 0.00003 2.23501 68. RY*( 9) F 4 0.00000 3.32751 69. RY*( 10) F 4 0.00001 1.90119 70. RY*( 1) F 5 0.00068 1.33089 71. RY*( 2) F 5 0.00064 1.54324 72. RY*( 3) F 5 0.00047 2.11601 73. RY*( 4) F 5 0.00021 1.50419 74. RY*( 5) F 5 0.00008 2.15031 75. RY*( 6) F 5 0.00005 1.69977 76. RY*( 7) F 5 0.00002 1.71155 77. RY*( 8) F 5 0.00003 2.23501 78. RY*( 9) F 5 0.00000 3.32751 79. RY*( 10) F 5 0.00001 1.90119 80. RY*( 1) F 6 0.00068 1.33089 81. RY*( 2) F 6 0.00064 1.54324 82. RY*( 3) F 6 0.00047 2.11601 83. RY*( 4) F 6 0.00021 1.50419 84. RY*( 5) F 6 0.00008 2.15031 85. RY*( 6) F 6 0.00005 1.69977 86. RY*( 7) F 6 0.00003 2.23501 87. RY*( 8) F 6 0.00002 1.71155 88. RY*( 9) F 6 0.00000 3.32751 89. RY*( 10) F 6 0.00001 1.90119 90. BD*( 1)Cl 1 - F 2 0.22026 0.10064 91(g),92(g),93(g),94(g) 38(g) 91. BD*( 1)Cl 1 - F 3 0.22307 0.15384 94(g),92(g),93(g),90(g) 37(g),40(v),43(v) 92. BD*( 1)Cl 1 - F 4 0.22307 0.15384 93(g),94(g),91(g),90(g) 37(g),40(v),43(v) 93. BD*( 1)Cl 1 - F 5 0.22307 0.15384 92(g),94(g),91(g),90(g) 37(g),40(v),43(v) 94. BD*( 1)Cl 1 - F 6 0.22307 0.15384 91(g),92(g),93(g),90(g) 37(g),40(v),43(v) ------------------------------- Total Lewis 60.80309 ( 98.0695%) Valence non-Lewis 1.11254 ( 1.7944%) Rydberg non-Lewis 0.08437 ( 0.1361%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-027|FOpt|RB3LYP|6-31G(d,p)|Cl1F5|NWC18| 21-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||ClF5 optimisation||0,1|Cl,0.,0.,-0.3277 803314|F,0.,0.,1.3260792613|F,0.,1.6935443976,-0.1966458918|F,-1.69354 43976,0.,-0.1966458918|F,1.6935443976,0.,-0.1966458918|F,0.,-1.6935443 976,-0.1966458918||Version=EM64W-G09RevD.01|State=1-A1|HF=-958.9836637 |RMSD=2.468e-009|RMSF=1.202e-004|Dipole=0.,0.,-0.3296257|Quadrupole=-1 .1365317,-1.1365317,2.2730635,0.,0.,0.|PG=C04V [C4(F1Cl1),2SGV(F2)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:39:24 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\nwc18\1styearlab\nwc18_clf5_opt_pop.chk" ----------------- ClF5 optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,-0.3277803314 F,0,0.,0.,1.3260792613 F,0,0.,1.6935443976,-0.1966458918 F,0,-1.6935443976,0.,-0.1966458918 F,0,1.6935443976,0.,-0.1966458918 F,0,0.,-1.6935443976,-0.1966458918 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6539 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6986 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6986 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6986 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.6986 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 85.5723 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 85.5723 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 85.5723 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 85.5723 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 89.6585 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 89.6585 calculate D2E/DX2 analytically ! ! A7 A(4,1,6) 89.6585 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 89.6585 calculate D2E/DX2 analytically ! ! A9 L(3,1,6,2,-1) 171.1446 calculate D2E/DX2 analytically ! ! A10 L(4,1,5,2,-1) 171.1446 calculate D2E/DX2 analytically ! ! A11 L(3,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A12 L(4,1,5,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 85.5855 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -85.5855 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,4) 85.5855 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) -85.5855 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 17 0 0.000000 0.000000 -0.327780 2 9 0 0.000000 0.000000 1.326079 3 9 0 0.000000 1.693544 -0.196646 4 9 0 -1.693544 0.000000 -0.196646 5 9 0 1.693544 0.000000 -0.196646 6 9 0 0.000000 -1.693544 -0.196646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.653860 0.000000 3 F 1.698614 2.277451 0.000000 4 F 1.698614 2.277451 2.395033 0.000000 5 F 1.698614 2.277451 2.395033 3.387089 0.000000 6 F 1.698614 2.277451 3.387089 2.395033 2.395033 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 0.000000 0.000000 0.316219 2 9 0 0.000000 0.000000 -1.337641 3 9 0 0.000000 1.693544 0.185085 4 9 0 1.693544 0.000000 0.185085 5 9 0 -1.693544 0.000000 0.185085 6 9 0 0.000000 -1.693544 0.185085 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3901860 3.3901860 2.3187126 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.7938427417 Hartrees. 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. NBasis= 94 RedAO= T EigKep= 2.19D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\nwc18\1styearlab\nwc18_clf5_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -958.983663663 A.U. after 1 cycles NFock= 1 Conv=0.69D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 94 NOA= 31 NOB= 31 NVA= 63 NVB= 63 **** Warning!!: The largest alpha MO coefficient is 0.12951156D+02 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. 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. Keep R1 ints in memory in symmetry-blocked form, NReq=12541515. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.63D-14 8.33D-09 XBig12= 4.37D+01 4.37D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.63D-14 8.33D-09 XBig12= 1.11D+01 7.14D-01. 12 vectors produced by pass 2 Test12= 1.63D-14 8.33D-09 XBig12= 3.90D-01 2.11D-01. 12 vectors produced by pass 3 Test12= 1.63D-14 8.33D-09 XBig12= 9.33D-03 3.37D-02. 12 vectors produced by pass 4 Test12= 1.63D-14 8.33D-09 XBig12= 6.44D-05 2.66D-03. 12 vectors produced by pass 5 Test12= 1.63D-14 8.33D-09 XBig12= 9.01D-07 4.08D-04. 12 vectors produced by pass 6 Test12= 1.63D-14 8.33D-09 XBig12= 1.02D-08 2.52D-05. 6 vectors produced by pass 7 Test12= 1.63D-14 8.33D-09 XBig12= 2.37D-11 1.67D-06. 3 vectors produced by pass 8 Test12= 1.63D-14 8.33D-09 XBig12= 4.59D-14 6.93D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 93 with 12 vectors. Isotropic polarizability for W= 0.000000 28.92 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) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.96235 -24.79113 -24.74130 -24.74130 -24.74130 Alpha occ. eigenvalues -- -24.74130 -9.82803 -7.59105 -7.59105 -7.58385 Alpha occ. eigenvalues -- -1.35468 -1.22807 -1.22425 -1.22425 -1.18778 Alpha occ. eigenvalues -- -0.93080 -0.65789 -0.65789 -0.65243 -0.50603 Alpha occ. eigenvalues -- -0.50603 -0.49500 -0.47917 -0.45590 -0.43565 Alpha occ. eigenvalues -- -0.43565 -0.43442 -0.42492 -0.42492 -0.40590 Alpha occ. eigenvalues -- -0.37278 Alpha virt. eigenvalues -- -0.16347 -0.08650 -0.08650 0.30503 0.36999 Alpha virt. eigenvalues -- 0.36999 0.44833 0.49982 0.55208 0.55208 Alpha virt. eigenvalues -- 0.74752 0.75451 1.02867 1.04953 1.09067 Alpha virt. eigenvalues -- 1.09067 1.09103 1.12123 1.12326 1.12326 Alpha virt. eigenvalues -- 1.17115 1.24786 1.24786 1.27844 1.36305 Alpha virt. eigenvalues -- 1.40035 1.40035 1.44682 1.46929 1.70960 Alpha virt. eigenvalues -- 1.71550 1.71550 1.73292 1.79424 1.79424 Alpha virt. eigenvalues -- 1.81383 1.82010 1.82520 1.84397 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-0.00298 0.00000 -0.00016 -0.00001 88 3PZ 0.00000 0.00000 -0.00040 0.00000 0.00000 89 4XX -0.00001 0.00022 0.00000 0.00000 0.00000 90 4YY -0.00016 -0.00010 0.00000 0.00000 0.00000 91 4ZZ -0.00004 0.00001 0.00000 0.00000 0.00000 92 4XY 0.00004 0.00022 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 94 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00078 62 4XY 0.00000 0.00143 63 4XZ 0.00000 0.00000 0.00136 64 4YZ 0.00000 0.00000 0.00000 0.00004 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.08795 66 2S 0.00000 0.00000 0.00000 0.00000 -0.05261 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00000 0.00000 -0.04171 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00058 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00040 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00040 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 86 3PX 0.00001 0.00022 0.00000 0.00000 0.00000 87 3PY -0.00004 0.00004 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.55900 67 2PX 0.00000 0.62526 68 2PY 0.00000 0.00000 0.87707 69 2PZ 0.00000 0.00000 0.00000 0.87412 70 3S 0.45452 0.00000 0.00000 0.00000 0.67615 71 3PX 0.00000 0.22207 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.30563 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.30733 0.00000 74 4XX 0.00863 0.00000 0.00000 0.00000 0.01167 75 4YY 0.00122 0.00000 0.00000 0.00000 -0.00062 76 4ZZ 0.00138 0.00000 0.00000 0.00000 -0.00047 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00002 82 2PX 0.00000 0.00000 0.00000 0.00000 -0.00019 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00007 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00002 0.00007 -0.00019 0.00000 0.00104 86 3PX -0.00008 -0.00030 -0.00015 0.00000 -0.00212 87 3PY 0.00000 -0.00013 -0.00045 0.00000 0.00133 88 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00004 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 92 4XY 0.00000 0.00000 0.00001 0.00000 -0.00004 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.32045 72 3PY 0.00000 0.42879 73 3PZ 0.00000 0.00000 0.43413 74 4XX 0.00000 0.00000 0.00000 0.00424 75 4YY 0.00000 0.00000 0.00000 0.00001 0.00073 76 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00020 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00008 0.00000 0.00000 0.00000 82 2PX -0.00045 -0.00015 0.00000 0.00000 0.00000 83 2PY -0.00013 -0.00030 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 85 3S 0.00133 -0.00212 0.00000 -0.00004 -0.00002 86 3PX -0.00298 0.00034 0.00000 -0.00010 0.00022 87 3PY -0.00034 -0.00298 0.00000 -0.00016 -0.00001 88 3PZ 0.00000 0.00000 -0.00040 0.00000 0.00000 89 4XX -0.00001 0.00022 0.00000 0.00000 0.00000 90 4YY -0.00016 -0.00010 0.00000 0.00000 0.00000 91 4ZZ -0.00004 0.00001 0.00000 0.00000 0.00000 92 4XY 0.00004 0.00022 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 94 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00078 77 4XY 0.00000 0.00143 78 4XZ 0.00000 0.00000 0.00136 79 4YZ 0.00000 0.00000 0.00000 0.00004 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.08795 81 2S 0.00000 0.00000 0.00000 0.00000 -0.05261 82 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00001 -0.00004 0.00000 0.00000 -0.04171 86 3PX 0.00001 0.00022 0.00000 0.00000 0.00000 87 3PY -0.00004 0.00004 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00040 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00058 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00040 92 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.55900 82 2PX 0.00000 0.87707 83 2PY 0.00000 0.00000 0.62526 84 2PZ 0.00000 0.00000 0.00000 0.87412 85 3S 0.45452 0.00000 0.00000 0.00000 0.67615 86 3PX 0.00000 0.30563 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.22207 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.30733 0.00000 89 4XX 0.00122 0.00000 0.00000 0.00000 -0.00062 90 4YY 0.00863 0.00000 0.00000 0.00000 0.01167 91 4ZZ 0.00138 0.00000 0.00000 0.00000 -0.00047 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PX 0.42879 87 3PY 0.00000 0.32045 88 3PZ 0.00000 0.00000 0.43413 89 4XX 0.00000 0.00000 0.00000 0.00073 90 4YY 0.00000 0.00000 0.00000 0.00001 0.00424 91 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00003 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 4ZZ 0.00078 92 4XY 0.00000 0.00143 93 4XZ 0.00000 0.00000 0.00004 94 4YZ 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 Cl 1S 1.99874 2 2S 1.99117 3 2PX 1.98833 4 2PY 1.98833 5 2PZ 1.99019 6 3S 1.70749 7 3PX 0.87446 8 3PY 0.87446 9 3PZ 1.05271 10 4S 0.17851 11 4PX 0.08354 12 4PY 0.08354 13 4PZ 0.22010 14 5XX 0.05755 15 5YY 0.05755 16 5ZZ 0.05783 17 5XY 0.04563 18 5XZ 0.03690 19 5YZ 0.03690 20 2 F 1S 1.99344 21 2S 0.96911 22 2PX 1.21975 23 2PY 1.21975 24 2PZ 0.80330 25 3S 1.00480 26 3PX 0.74245 27 3PY 0.74245 28 3PZ 0.52516 29 4XX 0.00338 30 4YY 0.00338 31 4ZZ 0.03998 32 4XY 0.00030 33 4XZ 0.00427 34 4YZ 0.00427 35 3 F 1S 1.99336 36 2S 0.95818 37 2PX 1.18912 38 2PY 0.87846 39 2PZ 1.18610 40 3S 1.00944 41 3PX 0.75261 42 3PY 0.58166 43 3PZ 0.75218 44 4XX 0.00302 45 4YY 0.03572 46 4ZZ 0.00330 47 4XY 0.00345 48 4XZ 0.00014 49 4YZ 0.00332 50 4 F 1S 1.99336 51 2S 0.95818 52 2PX 0.87846 53 2PY 1.18912 54 2PZ 1.18610 55 3S 1.00944 56 3PX 0.58166 57 3PY 0.75261 58 3PZ 0.75218 59 4XX 0.03572 60 4YY 0.00302 61 4ZZ 0.00330 62 4XY 0.00345 63 4XZ 0.00332 64 4YZ 0.00014 65 5 F 1S 1.99336 66 2S 0.95818 67 2PX 0.87846 68 2PY 1.18912 69 2PZ 1.18610 70 3S 1.00944 71 3PX 0.58166 72 3PY 0.75261 73 3PZ 0.75218 74 4XX 0.03572 75 4YY 0.00302 76 4ZZ 0.00330 77 4XY 0.00345 78 4XZ 0.00332 79 4YZ 0.00014 80 6 F 1S 1.99336 81 2S 0.95818 82 2PX 1.18912 83 2PY 0.87846 84 2PZ 1.18610 85 3S 1.00944 86 3PX 0.75261 87 3PY 0.58166 88 3PZ 0.75218 89 4XX 0.00302 90 4YY 0.03572 91 4ZZ 0.00330 92 4XY 0.00345 93 4XZ 0.00014 94 4YZ 0.00332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 14.946235 0.108734 0.067236 0.067236 0.067236 0.067236 2 F 0.108734 9.259531 -0.023119 -0.023119 -0.023119 -0.023119 3 F 0.067236 -0.023119 9.323341 -0.009223 -0.009223 0.001063 4 F 0.067236 -0.023119 -0.009223 9.323341 0.001063 -0.009223 5 F 0.067236 -0.023119 -0.009223 0.001063 9.323341 -0.009223 6 F 0.067236 -0.023119 0.001063 -0.009223 -0.009223 9.323341 Mulliken charges: 1 1 Cl 1.676088 2 F -0.275788 3 F -0.350075 4 F -0.350075 5 F -0.350075 6 F -0.350075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.676088 2 F -0.275788 3 F -0.350075 4 F -0.350075 5 F -0.350075 6 F -0.350075 APT charges: 1 1 Cl 2.565842 2 F -0.374172 3 F -0.547917 4 F -0.547917 5 F -0.547917 6 F -0.547917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 2.565842 2 F -0.374172 3 F -0.547917 4 F -0.547917 5 F -0.547917 6 F -0.547917 Electronic spatial extent (au): = 519.9366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8378 Tot= 0.8378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8481 YY= -38.8481 ZZ= -34.2621 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5287 YY= -1.5287 ZZ= 3.0573 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1170 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5815 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5815 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.1470 YYYY= -190.1470 ZZZZ= -78.4357 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.9865 XXZZ= -44.7839 YYZZ= -44.7839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.117938427417D+02 E-N=-3.103731278831D+03 KE= 9.542025499647D+02 Symmetry A1 KE= 6.444747565817D+02 Symmetry A2 KE= 1.273681680604D+01 Symmetry B1 KE= 1.484954882885D+02 Symmetry B2 KE= 1.484954882885D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.962352 136.913406 2 (A1)--O -24.791130 37.083992 3 (A1)--O -24.741304 37.087462 4 (B2)--O -24.741304 37.084372 5 (E)--O -24.741301 37.081528 6 (E)--O -24.741301 37.081528 7 (A1)--O -9.828032 21.595208 8 (E)--O -7.591054 20.556781 9 (E)--O -7.591054 20.556781 10 (A1)--O -7.583850 20.567565 11 (A1)--O -1.354676 3.196470 12 (A1)--O -1.228066 3.908416 13 (E)--O -1.224247 3.713565 14 (E)--O -1.224247 3.713565 15 (B2)--O -1.187782 4.019314 16 (A1)--O -0.930800 4.303160 17 (E)--O -0.657892 3.093673 18 (E)--O -0.657892 3.093673 19 (A1)--O -0.652430 2.964089 20 (E)--O -0.506025 3.006905 21 (E)--O -0.506025 3.006905 22 (B1)--O -0.495003 2.823129 23 (B2)--O -0.479169 3.234583 24 (A1)--O -0.455896 3.213148 25 (E)--O -0.435648 3.302347 26 (E)--O -0.435648 3.302347 27 (B2)--O -0.434424 3.314244 28 (E)--O -0.424924 3.492945 29 (E)--O -0.424924 3.492945 30 (A2)--O -0.405900 3.545279 31 (A1)--O -0.372784 3.751951 32 (A1)--V -0.163472 4.555621 33 (E)--V -0.086495 4.688975 34 (E)--V -0.086495 4.688975 35 (A1)--V 0.305031 2.392105 36 (E)--V 0.369990 2.154195 37 (E)--V 0.369990 2.154195 38 (A1)--V 0.448332 2.227540 39 (B1)--V 0.499819 3.058899 40 (E)--V 0.552079 3.028729 41 (E)--V 0.552079 3.028729 42 (A1)--V 0.747525 3.295146 43 (B2)--V 0.754512 3.492155 44 (B2)--V 1.028675 3.183887 45 (A1)--V 1.049529 3.430012 46 (E)--V 1.090665 4.206459 47 (E)--V 1.090665 4.206459 48 (B1)--V 1.091030 4.189094 49 (A1)--V 1.121226 4.338817 50 (E)--V 1.123262 4.015044 51 (E)--V 1.123262 4.015044 52 (B2)--V 1.171153 4.510550 53 (E)--V 1.247862 4.385326 54 (E)--V 1.247862 4.385326 55 (A1)--V 1.278436 4.151454 56 (A2)--V 1.363046 4.482671 57 (E)--V 1.400352 4.208245 58 (E)--V 1.400352 4.208245 59 (B2)--V 1.446818 3.399190 60 (A1)--V 1.469294 3.341922 61 (B2)--V 1.709604 2.828277 62 (E)--V 1.715498 2.792372 63 (E)--V 1.715498 2.792372 64 (B1)--V 1.732917 2.754104 65 (E)--V 1.794243 2.997671 66 (E)--V 1.794243 2.997671 67 (A1)--V 1.813828 2.922997 68 (B1)--V 1.820102 2.842617 69 (A2)--V 1.825205 2.826781 70 (E)--V 1.843974 3.219843 71 (E)--V 1.843974 3.219843 72 (B2)--V 1.877526 3.095370 73 (E)--V 1.889364 3.280005 74 (E)--V 1.889364 3.280005 75 (A2)--V 1.932938 3.310273 76 (B1)--V 1.935776 3.211577 77 (B2)--V 1.954007 3.195933 78 (A1)--V 1.954642 3.672912 79 (E)--V 1.958243 3.219241 80 (E)--V 1.958243 3.219241 81 (A1)--V 2.044349 4.919542 82 (E)--V 2.070342 3.693704 83 (E)--V 2.070342 3.693704 84 (E)--V 2.248319 5.332370 85 (E)--V 2.248319 5.332370 86 (A1)--V 2.570996 5.503477 87 (B2)--V 2.708133 5.214913 88 (A1)--V 2.881963 6.828625 89 (B2)--V 3.791458 10.850719 90 (A1)--V 3.831829 10.841882 91 (E)--V 4.321229 12.507640 92 (E)--V 4.321229 12.507640 93 (A1)--V 4.380794 13.800615 94 (A1)--V 6.410848 16.811206 Total kinetic energy from orbitals= 9.542025499647D+02 Exact polarizability: 33.241 0.000 33.241 0.000 0.000 20.279 Approx polarizability: 67.313 0.000 67.313 0.000 0.000 33.110 ******************************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: ClF5 optimisation Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -101.19776 2 Cl 1 S Cor( 2S) 1.99995 -10.50744 3 Cl 1 S Val( 3S) 1.81021 -0.99258 4 Cl 1 S Ryd( 4S) 0.01213 1.08399 5 Cl 1 S Ryd( 5S) 0.00001 4.14095 6 Cl 1 px Cor( 2p) 1.99998 -7.58691 7 Cl 1 px Val( 3p) 0.90799 -0.42667 8 Cl 1 px Ryd( 4p) 0.00837 0.51220 9 Cl 1 py Cor( 2p) 1.99998 -7.58691 10 Cl 1 py Val( 3p) 0.90799 -0.42667 11 Cl 1 py Ryd( 4p) 0.00837 0.51220 12 Cl 1 pz Cor( 2p) 1.99998 -7.58105 13 Cl 1 pz Val( 3p) 1.21796 -0.46699 14 Cl 1 pz Ryd( 4p) 0.01216 0.40682 15 Cl 1 dxy Ryd( 3d) 0.01842 0.64209 16 Cl 1 dxz Ryd( 3d) 0.01496 0.64828 17 Cl 1 dyz Ryd( 3d) 0.01496 0.64828 18 Cl 1 dx2y2 Ryd( 3d) 0.03543 0.83356 19 Cl 1 dz2 Ryd( 3d) 0.03301 0.81114 20 F 2 S Cor( 1S) 1.99998 -24.61470 21 F 2 S Val( 2S) 1.95725 -1.35390 22 F 2 S Ryd( 3S) 0.00422 1.25044 23 F 2 S Ryd( 4S) 0.00008 3.47548 24 F 2 px Val( 2p) 1.97229 -0.47995 25 F 2 px Ryd( 3p) 0.00063 1.26477 26 F 2 py Val( 2p) 1.97229 -0.47995 27 F 2 py Ryd( 3p) 0.00063 1.26477 28 F 2 pz Val( 2p) 1.42031 -0.48252 29 F 2 pz Ryd( 3p) 0.00025 3.01430 30 F 2 dxy Ryd( 3d) 0.00007 1.77248 31 F 2 dxz Ryd( 3d) 0.00193 1.83492 32 F 2 dyz Ryd( 3d) 0.00193 1.83492 33 F 2 dx2y2 Ryd( 3d) 0.00008 1.84126 34 F 2 dz2 Ryd( 3d) 0.00274 2.18139 35 F 3 S Cor( 1S) 1.99999 -24.56889 36 F 3 S Val( 2S) 1.95547 -1.30877 37 F 3 S Ryd( 3S) 0.00079 1.35286 38 F 3 S Ryd( 4S) 0.00020 3.49683 39 F 3 px Val( 2p) 1.96164 -0.43817 40 F 3 px Ryd( 3p) 0.00049 1.29186 41 F 3 py Val( 2p) 1.53153 -0.44227 42 F 3 py Ryd( 3p) 0.00041 2.51291 43 F 3 pz Val( 2p) 1.95954 -0.43906 44 F 3 pz Ryd( 3p) 0.00019 1.32016 45 F 3 dxy Ryd( 3d) 0.00162 1.85516 46 F 3 dxz Ryd( 3d) 0.00004 1.80642 47 F 3 dyz Ryd( 3d) 0.00154 1.86699 48 F 3 dx2y2 Ryd( 3d) 0.00178 2.08517 49 F 3 dz2 Ryd( 3d) 0.00065 1.92590 50 F 4 S Cor( 1S) 1.99999 -24.56889 51 F 4 S Val( 2S) 1.95547 -1.30877 52 F 4 S Ryd( 3S) 0.00079 1.35286 53 F 4 S Ryd( 4S) 0.00020 3.49683 54 F 4 px Val( 2p) 1.53153 -0.44227 55 F 4 px Ryd( 3p) 0.00041 2.51291 56 F 4 py Val( 2p) 1.96164 -0.43817 57 F 4 py Ryd( 3p) 0.00049 1.29186 58 F 4 pz Val( 2p) 1.95954 -0.43906 59 F 4 pz Ryd( 3p) 0.00019 1.32016 60 F 4 dxy Ryd( 3d) 0.00162 1.85516 61 F 4 dxz Ryd( 3d) 0.00154 1.86699 62 F 4 dyz Ryd( 3d) 0.00004 1.80642 63 F 4 dx2y2 Ryd( 3d) 0.00178 2.08517 64 F 4 dz2 Ryd( 3d) 0.00065 1.92590 65 F 5 S Cor( 1S) 1.99999 -24.56889 66 F 5 S Val( 2S) 1.95547 -1.30877 67 F 5 S Ryd( 3S) 0.00079 1.35286 68 F 5 S Ryd( 4S) 0.00020 3.49683 69 F 5 px Val( 2p) 1.53153 -0.44227 70 F 5 px Ryd( 3p) 0.00041 2.51291 71 F 5 py Val( 2p) 1.96164 -0.43817 72 F 5 py Ryd( 3p) 0.00049 1.29186 73 F 5 pz Val( 2p) 1.95954 -0.43906 74 F 5 pz Ryd( 3p) 0.00019 1.32016 75 F 5 dxy Ryd( 3d) 0.00162 1.85516 76 F 5 dxz Ryd( 3d) 0.00154 1.86699 77 F 5 dyz Ryd( 3d) 0.00004 1.80642 78 F 5 dx2y2 Ryd( 3d) 0.00178 2.08517 79 F 5 dz2 Ryd( 3d) 0.00065 1.92590 80 F 6 S Cor( 1S) 1.99999 -24.56889 81 F 6 S Val( 2S) 1.95547 -1.30877 82 F 6 S Ryd( 3S) 0.00079 1.35286 83 F 6 S Ryd( 4S) 0.00020 3.49683 84 F 6 px Val( 2p) 1.96164 -0.43817 85 F 6 px Ryd( 3p) 0.00049 1.29186 86 F 6 py Val( 2p) 1.53153 -0.44227 87 F 6 py Ryd( 3p) 0.00041 2.51291 88 F 6 pz Val( 2p) 1.95954 -0.43906 89 F 6 pz Ryd( 3p) 0.00019 1.32016 90 F 6 dxy Ryd( 3d) 0.00162 1.85516 91 F 6 dxz Ryd( 3d) 0.00004 1.80642 92 F 6 dyz Ryd( 3d) 0.00154 1.86699 93 F 6 dx2y2 Ryd( 3d) 0.00178 2.08517 94 F 6 dz2 Ryd( 3d) 0.00065 1.92590 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.99816 9.99988 4.84414 0.15782 15.00184 F 2 -0.33468 1.99998 7.32214 0.01256 9.33468 F 3 -0.41587 1.99999 7.40818 0.00770 9.41587 F 4 -0.41587 1.99999 7.40818 0.00770 9.41587 F 5 -0.41587 1.99999 7.40818 0.00770 9.41587 F 6 -0.41587 1.99999 7.40818 0.00770 9.41587 ======================================================================= * Total * 0.00000 19.99980 41.79901 0.20119 62.00000 Natural Population -------------------------------------------------------- Core 19.99980 ( 99.9990% of 20) Valence 41.79901 ( 99.5214% of 42) Natural Minimal Basis 61.79881 ( 99.6755% of 62) Natural Rydberg Basis 0.20119 ( 0.3245% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.81)3p( 3.03)4S( 0.01)3d( 0.12)4p( 0.03) F 2 [core]2S( 1.96)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 5 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 6 [core]2S( 1.96)2p( 5.45)3d( 0.01) 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 60.80309 1.19691 10 5 0 16 5 5 0.12 2(2) 1.90 60.80309 1.19691 10 5 0 16 5 5 0.12 3(1) 1.80 60.80309 1.19691 10 5 0 16 1 5 0.12 4(2) 1.80 60.80309 1.19691 10 5 0 16 1 5 0.12 5(1) 1.70 60.80309 1.19691 10 5 0 16 0 5 0.12 6(2) 1.70 60.80309 1.19691 10 5 0 16 0 5 0.12 7(1) 1.60 60.80309 1.19691 10 5 0 16 0 5 0.12 8(2) 1.60 60.80309 1.19691 10 5 0 16 0 5 0.12 9(1) 1.50 60.80309 1.19691 10 5 0 16 0 5 0.12 10(2) 1.50 60.80309 1.19691 10 5 0 16 0 5 0.12 11(1) 1.90 60.80309 1.19691 10 5 0 16 5 5 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99980 ( 99.999% of 20) Valence Lewis 40.80328 ( 97.151% of 42) ================== ============================ Total Lewis 60.80309 ( 98.069% of 62) ----------------------------------------------------- Valence non-Lewis 1.11254 ( 1.794% of 62) Rydberg non-Lewis 0.08437 ( 0.136% of 62) ================== ============================ Total non-Lewis 1.19691 ( 1.931% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.79510) BD ( 1)Cl 1 - F 2 ( 26.21%) 0.5119*Cl 1 s( 11.02%)p 5.09( 56.07%)d 2.99( 32.91%) 0.0000 0.0000 0.3205 0.0863 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7088 0.2416 0.0000 0.0000 0.0000 0.0000 0.5736 ( 73.79%) 0.8590* F 2 s( 6.53%)p14.27( 93.27%)d 0.03( 0.19%) 0.0000 0.2555 -0.0088 0.0019 0.0000 0.0000 0.0000 0.0000 0.9657 0.0097 0.0000 0.0000 0.0000 0.0000 0.0437 2. (1.84600) BD ( 1)Cl 1 - F 3 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 -0.1511 0.1216 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 0.2727 0.1459 0.0000 0.0000 0.0269 0.5000 0.3416 ( 78.29%) 0.8848* F 3 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 -0.2827 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0198 -0.0015 0.0000 0.0000 0.0008 0.0337 0.0204 3. (1.84600) BD ( 1)Cl 1 - F 4 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 -0.1511 0.1216 -0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 0.2727 0.1459 0.0000 0.0269 0.0000 -0.5000 0.3416 ( 78.29%) 0.8848* F 4 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 -0.2827 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0198 -0.0015 0.0000 0.0008 0.0000 -0.0337 0.0204 4. (1.84600) BD ( 1)Cl 1 - F 5 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 0.1511 -0.1216 0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 -0.2727 -0.1459 0.0000 0.0269 0.0000 0.5000 -0.3416 ( 78.29%) 0.8848* F 5 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 0.2827 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0198 0.0015 0.0000 0.0008 0.0000 0.0337 -0.0204 5. (1.84600) BD ( 1)Cl 1 - F 6 ( 21.71%) 0.4659*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 0.1511 -0.1216 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 -0.2727 -0.1459 0.0000 0.0000 0.0269 -0.5000 -0.3416 ( 78.29%) 0.8848* F 6 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0198 0.0015 0.0000 0.0000 0.0008 -0.0337 -0.0204 6. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99995) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99828) LP ( 1)Cl 1 s( 80.54%)p 0.24( 19.40%)d 0.00( 0.06%) 0.0000 0.0000 0.8972 0.0215 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4393 0.0318 0.0000 0.0000 0.0000 0.0000 0.0249 17. (1.99774) LP ( 1) F 2 s( 93.45%)p 0.07( 6.55%)d 0.00( 0.00%) 0.0000 0.9667 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2558 0.0005 0.0000 0.0000 0.0000 0.0000 0.0020 18. (1.97401) LP ( 2) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0293 0.0000 0.0000 0.0000 19. (1.97401) LP ( 3) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0293 0.0000 0.0000 20. (1.99792) LP ( 1) F 3 s( 87.14%)p 0.15( 12.85%)d 0.00( 0.00%) 0.0000 0.9335 -0.0021 -0.0006 0.0000 0.0000 0.2707 -0.0016 -0.2351 0.0007 0.0000 0.0000 0.0060 -0.0007 -0.0006 21. (1.96309) LP ( 2) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0022 0.0000 0.0000 0.0000 22. (1.95901) LP ( 3) F 3 s( 4.85%)p19.61( 95.08%)d 0.01( 0.07%) 0.0000 0.2202 -0.0022 -0.0013 0.0000 0.0000 0.0849 0.0027 0.9714 -0.0024 0.0000 0.0000 -0.0260 0.0012 0.0032 23. (1.99792) LP ( 1) F 4 s( 87.14%)p 0.15( 12.85%)d 0.00( 0.00%) 0.0000 0.9335 -0.0021 -0.0006 0.2707 -0.0016 0.0000 0.0000 -0.2351 0.0007 0.0000 0.0060 0.0000 0.0007 -0.0006 24. (1.96309) LP ( 2) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 -0.0268 0.0000 0.0022 0.0000 0.0000 25. (1.95901) LP ( 3) F 4 s( 4.85%)p19.61( 95.08%)d 0.01( 0.07%) 0.0000 0.2202 -0.0022 -0.0013 0.0849 0.0027 0.0000 0.0000 0.9714 -0.0024 0.0000 -0.0260 0.0000 -0.0012 0.0032 26. (1.99792) LP ( 1) F 5 s( 87.14%)p 0.15( 12.85%)d 0.00( 0.00%) 0.0000 0.9335 -0.0021 -0.0006 -0.2707 0.0016 0.0000 0.0000 -0.2351 0.0007 0.0000 -0.0060 0.0000 0.0007 -0.0006 27. (1.96309) LP ( 2) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0268 0.0000 0.0022 0.0000 0.0000 28. (1.95901) LP ( 3) F 5 s( 4.85%)p19.61( 95.08%)d 0.01( 0.07%) 0.0000 0.2202 -0.0022 -0.0013 -0.0849 -0.0027 0.0000 0.0000 0.9714 -0.0024 0.0000 0.0260 0.0000 -0.0012 0.0032 29. (1.99792) LP ( 1) F 6 s( 87.14%)p 0.15( 12.85%)d 0.00( 0.00%) 0.0000 0.9335 -0.0021 -0.0006 0.0000 0.0000 -0.2707 0.0016 -0.2351 0.0007 0.0000 0.0000 -0.0060 -0.0007 -0.0006 30. (1.96309) LP ( 2) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0268 0.0022 0.0000 0.0000 0.0000 31. (1.95901) LP ( 3) F 6 s( 4.85%)p19.61( 95.08%)d 0.01( 0.07%) 0.0000 0.2202 -0.0022 -0.0013 0.0000 0.0000 -0.0849 -0.0027 0.9714 -0.0024 0.0000 0.0000 0.0260 0.0012 0.0032 32. (0.01842) RY*( 1)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 33. (0.01491) RY*( 2)Cl 1 s( 0.00%)p 1.00( 13.05%)d 6.66( 86.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0494 0.3579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9324 0.0000 0.0000 0.0000 34. (0.01491) RY*( 3)Cl 1 s( 0.00%)p 1.00( 13.05%)d 6.66( 86.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0494 0.3579 0.0000 0.0000 0.0000 0.0000 0.0000 0.9324 0.0000 0.0000 35. (0.00726) RY*( 4)Cl 1 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9330 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3593 0.0000 0.0000 36. (0.00726) RY*( 5)Cl 1 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3593 0.0000 0.0000 0.0000 37. (0.00594) RY*( 6)Cl 1 s( 26.67%)p 2.58( 68.84%)d 0.17( 4.48%) 0.0000 0.0000 0.0285 0.5154 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.8290 0.0000 0.0000 0.0000 0.0000 0.2117 38. (0.00037) RY*( 7)Cl 1 s( 67.10%)p 0.26( 17.27%)d 0.23( 15.63%) 0.0000 0.0000 0.0143 0.8094 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0759 0.4086 0.0000 0.0000 0.0000 0.0000 -0.3953 39. (0.00000) RY*( 8)Cl 1 s( 99.62%)p 0.00( 0.14%)d 0.00( 0.24%) 40. (0.00450) RY*( 1) F 2 s( 99.88%)p 0.00( 0.01%)d 0.00( 0.11%) 0.0000 0.0039 0.9994 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0095 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0326 41. (0.00077) RY*( 2) F 2 s( 0.00%)p 1.00( 76.67%)d 0.30( 23.33%) 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8755 0.0000 0.0000 0.0000 0.0000 0.0000 0.4830 0.0000 0.0000 0.0000 42. (0.00077) RY*( 3) F 2 s( 0.00%)p 1.00( 76.67%)d 0.30( 23.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8755 0.0000 0.0000 0.0000 0.0000 0.4830 0.0000 0.0000 43. (0.00019) RY*( 4) F 2 s( 29.97%)p 1.63( 48.88%)d 0.71( 21.14%) 0.0000 -0.0081 0.0163 0.5472 0.0000 0.0000 0.0000 0.0000 -0.0266 0.6987 0.0000 0.0000 0.0000 0.0000 0.4598 44. (0.00008) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00007) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00006) RY*( 7) F 2 s( 0.00%)p 1.00( 23.41%)d 3.27( 76.59%) 47. (0.00006) RY*( 8) F 2 s( 0.00%)p 1.00( 23.41%)d 3.27( 76.59%) 48. (0.00002) RY*( 9) F 2 s( 27.31%)p 1.87( 51.18%)d 0.79( 21.51%) 49. (0.00001) RY*(10) F 2 s( 42.84%)p 0.00( 0.11%)d 1.33( 57.05%) 50. (0.00068) RY*( 1) F 3 s( 84.08%)p 0.11( 9.10%)d 0.08( 6.82%) 0.0000 0.0039 0.8805 -0.2559 0.0000 0.0000 -0.0049 0.3006 -0.0020 0.0255 0.0000 0.0000 -0.0637 0.2122 0.1383 51. (0.00064) RY*( 2) F 3 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 -0.5463 -0.0338 0.0000 0.0000 0.0000 52. (0.00047) RY*( 3) F 3 s( 32.16%)p 1.26( 40.55%)d 0.85( 27.29%) 0.0000 0.0005 0.3231 0.4661 0.0000 0.0000 0.0015 -0.6340 0.0146 -0.0574 0.0000 0.0000 0.4592 0.2477 0.0261 53. (0.00021) RY*( 4) F 3 s( 3.11%)p25.39( 79.07%)d 5.72( 17.82%) 0.0000 -0.0016 0.0623 0.1651 0.0000 0.0000 0.0056 -0.1389 -0.0053 0.8783 0.0000 0.0000 -0.3296 0.0937 -0.2465 54. (0.00008) RY*( 5) F 3 s( 27.78%)p 0.02( 0.66%)d 2.58( 71.56%) 55. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 15.81%)d 5.32( 84.19%) 56. (0.00003) RY*( 7) F 3 s( 12.97%)p 0.47( 6.04%)d 6.25( 80.99%) 57. (0.00002) RY*( 8) F 3 s( 0.00%)p 1.00( 14.22%)d 6.03( 85.78%) 58. (0.00000) RY*( 9) F 3 s( 35.88%)p 1.32( 47.50%)d 0.46( 16.62%) 59. (0.00001) RY*(10) F 3 s( 4.03%)p 4.29( 17.30%)d19.52( 78.67%) 60. (0.00068) RY*( 1) F 4 s( 84.08%)p 0.11( 9.10%)d 0.08( 6.82%) 0.0000 0.0039 0.8805 -0.2559 -0.0049 0.3006 0.0000 0.0000 -0.0020 0.0255 0.0000 -0.0637 0.0000 -0.2122 0.1383 61. (0.00064) RY*( 2) F 4 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 -0.5463 0.0000 -0.0338 0.0000 0.0000 62. (0.00047) RY*( 3) F 4 s( 32.16%)p 1.26( 40.55%)d 0.85( 27.29%) 0.0000 0.0005 0.3231 0.4661 0.0015 -0.6340 0.0000 0.0000 0.0146 -0.0574 0.0000 0.4592 0.0000 -0.2477 0.0261 63. (0.00021) RY*( 4) F 4 s( 3.11%)p25.39( 79.07%)d 5.72( 17.82%) 0.0000 -0.0016 0.0623 0.1651 0.0056 -0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 -0.3296 0.0000 -0.0937 -0.2465 64. (0.00008) RY*( 5) F 4 s( 27.78%)p 0.02( 0.66%)d 2.58( 71.56%) 65. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 15.81%)d 5.32( 84.19%) 66. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 14.22%)d 6.03( 85.78%) 67. (0.00003) RY*( 8) F 4 s( 12.97%)p 0.47( 6.04%)d 6.25( 80.99%) 68. (0.00000) RY*( 9) F 4 s( 35.88%)p 1.32( 47.50%)d 0.46( 16.62%) 69. (0.00001) RY*(10) F 4 s( 4.03%)p 4.29( 17.30%)d19.52( 78.67%) 70. (0.00068) RY*( 1) F 5 s( 84.08%)p 0.11( 9.10%)d 0.08( 6.82%) 0.0000 0.0039 0.8805 -0.2559 0.0049 -0.3006 0.0000 0.0000 -0.0020 0.0255 0.0000 0.0637 0.0000 -0.2122 0.1383 71. (0.00064) RY*( 2) F 5 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.5463 0.0000 -0.0338 0.0000 0.0000 72. (0.00047) RY*( 3) F 5 s( 32.16%)p 1.26( 40.55%)d 0.85( 27.29%) 0.0000 0.0005 0.3231 0.4661 -0.0015 0.6340 0.0000 0.0000 0.0146 -0.0574 0.0000 -0.4592 0.0000 -0.2477 0.0261 73. (0.00021) RY*( 4) F 5 s( 3.11%)p25.39( 79.07%)d 5.72( 17.82%) 0.0000 -0.0016 0.0623 0.1651 -0.0056 0.1389 0.0000 0.0000 -0.0053 0.8783 0.0000 0.3296 0.0000 -0.0937 -0.2465 74. (0.00008) RY*( 5) F 5 s( 27.78%)p 0.02( 0.66%)d 2.58( 71.56%) 75. (0.00005) RY*( 6) F 5 s( 0.00%)p 1.00( 15.81%)d 5.32( 84.19%) 76. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 14.22%)d 6.03( 85.78%) 77. (0.00003) RY*( 8) F 5 s( 12.97%)p 0.47( 6.04%)d 6.25( 80.99%) 78. (0.00000) RY*( 9) F 5 s( 35.88%)p 1.32( 47.50%)d 0.46( 16.62%) 79. (0.00001) RY*(10) F 5 s( 4.03%)p 4.29( 17.30%)d19.52( 78.67%) 80. (0.00068) RY*( 1) F 6 s( 84.08%)p 0.11( 9.10%)d 0.08( 6.82%) 0.0000 0.0039 0.8805 -0.2559 0.0000 0.0000 0.0049 -0.3006 -0.0020 0.0255 0.0000 0.0000 0.0637 0.2122 0.1383 81. (0.00064) RY*( 2) F 6 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 0.5463 -0.0338 0.0000 0.0000 0.0000 82. (0.00047) RY*( 3) F 6 s( 32.16%)p 1.26( 40.55%)d 0.85( 27.29%) 0.0000 0.0005 0.3231 0.4661 0.0000 0.0000 -0.0015 0.6340 0.0146 -0.0574 0.0000 0.0000 -0.4592 0.2477 0.0261 83. (0.00021) RY*( 4) F 6 s( 3.11%)p25.39( 79.07%)d 5.72( 17.82%) 0.0000 -0.0016 0.0623 0.1651 0.0000 0.0000 -0.0056 0.1389 -0.0053 0.8783 0.0000 0.0000 0.3296 0.0937 -0.2465 84. (0.00008) RY*( 5) F 6 s( 27.78%)p 0.02( 0.66%)d 2.58( 71.56%) 85. (0.00005) RY*( 6) F 6 s( 0.00%)p 1.00( 15.81%)d 5.32( 84.19%) 86. (0.00003) RY*( 7) F 6 s( 12.97%)p 0.47( 6.04%)d 6.25( 80.99%) 87. (0.00002) RY*( 8) F 6 s( 0.00%)p 1.00( 14.22%)d 6.03( 85.78%) 88. (0.00000) RY*( 9) F 6 s( 35.88%)p 1.32( 47.50%)d 0.46( 16.62%) 89. (0.00001) RY*(10) F 6 s( 4.03%)p 4.29( 17.30%)d19.52( 78.67%) 90. (0.22026) BD*( 1)Cl 1 - F 2 ( 73.79%) 0.8590*Cl 1 s( 11.02%)p 5.09( 56.07%)d 2.99( 32.91%) 0.0000 0.0000 0.3205 0.0863 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7088 0.2416 0.0000 0.0000 0.0000 0.0000 0.5736 ( 26.21%) -0.5119* F 2 s( 6.53%)p14.27( 93.27%)d 0.03( 0.19%) 0.0000 0.2555 -0.0088 0.0019 0.0000 0.0000 0.0000 0.0000 0.9657 0.0097 0.0000 0.0000 0.0000 0.0000 0.0437 91. (0.22307) BD*( 1)Cl 1 - F 3 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 -0.1511 0.1216 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 0.2727 0.1459 0.0000 0.0000 0.0269 0.5000 0.3416 ( 21.71%) -0.4659* F 3 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 -0.2827 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0198 -0.0015 0.0000 0.0000 0.0008 0.0337 0.0204 92. (0.22307) BD*( 1)Cl 1 - F 4 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 -0.1511 0.1216 -0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 0.2727 0.1459 0.0000 0.0269 0.0000 -0.5000 0.3416 ( 21.71%) -0.4659* F 4 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 -0.2827 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0198 -0.0015 0.0000 0.0008 0.0000 -0.0337 0.0204 93. (0.22307) BD*( 1)Cl 1 - F 5 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 0.1511 -0.1216 0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 -0.2727 -0.1459 0.0000 0.0269 0.0000 0.5000 -0.3416 ( 21.71%) -0.4659* F 5 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 0.2827 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0198 0.0015 0.0000 0.0008 0.0000 0.0337 -0.0204 94. (0.22307) BD*( 1)Cl 1 - F 6 ( 78.29%) 0.8848*Cl 1 s( 3.76%)p15.81( 59.49%)d 9.76( 36.74%) 0.0000 0.0000 0.1511 -0.1216 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 -0.2727 -0.1459 0.0000 0.0000 0.0269 -0.5000 -0.3416 ( 21.71%) -0.4659* F 6 s( 8.00%)p11.48( 91.84%)d 0.02( 0.16%) 0.0000 0.2827 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0198 0.0015 0.0000 0.0000 0.0008 -0.0337 -0.0204 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 94.4 90.0 121.7 90.0 27.2 88.7 270.0 3.2 3. BD ( 1)Cl 1 - F 4 94.4 0.0 121.7 0.0 27.2 88.7 180.0 3.2 4. BD ( 1)Cl 1 - F 5 94.4 180.0 121.7 180.0 27.2 88.7 0.0 3.2 5. BD ( 1)Cl 1 - F 6 94.4 270.0 121.7 270.0 27.2 88.7 90.0 3.2 18. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 21. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 3 -- -- 5.2 90.0 -- -- -- -- 24. LP ( 2) F 4 -- -- 90.0 90.0 -- -- -- -- 25. LP ( 3) F 4 -- -- 5.2 0.0 -- -- -- -- 27. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 28. LP ( 3) F 5 -- -- 5.2 180.0 -- -- -- -- 30. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) F 6 -- -- 5.2 270.0 -- -- -- -- 91. BD*( 1)Cl 1 - F 3 94.4 90.0 121.7 90.0 27.2 88.7 270.0 3.2 92. BD*( 1)Cl 1 - F 4 94.4 0.0 121.7 0.0 27.2 88.7 180.0 3.2 93. BD*( 1)Cl 1 - F 5 94.4 180.0 121.7 180.0 27.2 88.7 0.0 3.2 94. BD*( 1)Cl 1 - F 6 94.4 270.0 121.7 270.0 27.2 88.7 90.0 3.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 37. RY*( 6)Cl 1 2.19 1.44 0.053 1. BD ( 1)Cl 1 - F 2 / 40. RY*( 1) F 2 5.55 1.95 0.098 1. BD ( 1)Cl 1 - F 2 / 43. RY*( 4) F 2 2.42 3.31 0.084 1. BD ( 1)Cl 1 - F 2 / 48. RY*( 9) F 2 1.36 3.87 0.068 1. BD ( 1)Cl 1 - F 2 / 90. BD*( 1)Cl 1 - F 2 6.26 0.81 0.064 1. BD ( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 44.29 0.87 0.176 1. BD ( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 44.29 0.87 0.176 1. BD ( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 44.29 0.87 0.176 1. BD ( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 44.29 0.87 0.176 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 2. BD ( 1)Cl 1 - F 3 / 40. RY*( 1) F 2 1.71 1.88 0.053 2. BD ( 1)Cl 1 - F 3 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.136 2. BD ( 1)Cl 1 - F 3 / 91. BD*( 1)Cl 1 - F 3 7.55 0.80 0.070 2. BD ( 1)Cl 1 - F 3 / 92. BD*( 1)Cl 1 - F 4 8.41 0.80 0.074 2. BD ( 1)Cl 1 - F 3 / 93. BD*( 1)Cl 1 - F 5 8.41 0.80 0.074 2. BD ( 1)Cl 1 - F 3 / 94. BD*( 1)Cl 1 - F 6 94.71 0.80 0.249 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 3. BD ( 1)Cl 1 - F 4 / 40. RY*( 1) F 2 1.71 1.88 0.053 3. BD ( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.136 3. BD ( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 8.41 0.80 0.074 3. BD ( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 4 7.55 0.80 0.070 3. BD ( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 94.71 0.80 0.249 3. BD ( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 8.41 0.80 0.074 4. BD ( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 4. BD ( 1)Cl 1 - F 5 / 40. RY*( 1) F 2 1.71 1.88 0.053 4. BD ( 1)Cl 1 - F 5 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.136 4. BD ( 1)Cl 1 - F 5 / 91. BD*( 1)Cl 1 - F 3 8.41 0.80 0.074 4. BD ( 1)Cl 1 - F 5 / 92. BD*( 1)Cl 1 - F 4 94.71 0.80 0.249 4. BD ( 1)Cl 1 - F 5 / 93. BD*( 1)Cl 1 - F 5 7.55 0.80 0.070 4. BD ( 1)Cl 1 - F 5 / 94. BD*( 1)Cl 1 - F 6 8.41 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 5. BD ( 1)Cl 1 - F 6 / 40. RY*( 1) F 2 1.71 1.88 0.053 5. BD ( 1)Cl 1 - F 6 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.136 5. BD ( 1)Cl 1 - F 6 / 91. BD*( 1)Cl 1 - F 3 94.71 0.80 0.249 5. BD ( 1)Cl 1 - F 6 / 92. BD*( 1)Cl 1 - F 4 8.41 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 93. BD*( 1)Cl 1 - F 5 8.41 0.80 0.074 5. BD ( 1)Cl 1 - F 6 / 94. BD*( 1)Cl 1 - F 6 7.55 0.80 0.070 7. CR ( 2)Cl 1 / 90. BD*( 1)Cl 1 - F 2 1.24 10.61 0.109 11. CR ( 1) F 2 / 91. BD*( 1)Cl 1 - F 3 0.64 24.77 0.120 11. CR ( 1) F 2 / 92. BD*( 1)Cl 1 - F 4 0.64 24.77 0.120 11. CR ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 0.64 24.77 0.120 11. CR ( 1) F 2 / 94. BD*( 1)Cl 1 - F 6 0.64 24.77 0.120 12. CR ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 1.92 24.72 0.206 13. CR ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 1.92 24.72 0.206 14. CR ( 1) F 5 / 92. BD*( 1)Cl 1 - F 4 1.92 24.72 0.206 15. CR ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 1.92 24.72 0.206 16. LP ( 1)Cl 1 / 90. BD*( 1)Cl 1 - F 2 6.38 1.01 0.076 17. LP ( 1) F 2 / 37. RY*( 6)Cl 1 2.83 2.02 0.068 17. LP ( 1) F 2 / 91. BD*( 1)Cl 1 - F 3 1.62 1.44 0.046 17. LP ( 1) F 2 / 92. BD*( 1)Cl 1 - F 4 1.62 1.44 0.046 17. LP ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 1.62 1.44 0.046 17. LP ( 1) F 2 / 94. BD*( 1)Cl 1 - F 6 1.62 1.44 0.046 18. LP ( 2) F 2 / 33. RY*( 2)Cl 1 2.10 1.07 0.042 18. LP ( 2) F 2 / 36. RY*( 5)Cl 1 1.04 1.05 0.030 18. LP ( 2) F 2 / 92. BD*( 1)Cl 1 - F 4 2.38 0.64 0.037 18. LP ( 2) F 2 / 93. BD*( 1)Cl 1 - F 5 2.38 0.64 0.037 19. LP ( 3) F 2 / 34. RY*( 3)Cl 1 2.10 1.07 0.042 19. LP ( 3) F 2 / 35. RY*( 4)Cl 1 1.04 1.05 0.030 19. LP ( 3) F 2 / 91. BD*( 1)Cl 1 - F 3 2.38 0.64 0.037 19. LP ( 3) F 2 / 94. BD*( 1)Cl 1 - F 6 2.38 0.64 0.037 20. LP ( 1) F 3 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 20. LP ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 5.62 1.34 0.082 21. LP ( 2) F 3 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 21. LP ( 2) F 3 / 92. BD*( 1)Cl 1 - F 4 2.53 0.59 0.036 21. LP ( 2) F 3 / 93. BD*( 1)Cl 1 - F 5 2.53 0.59 0.036 22. LP ( 3) F 3 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 22. LP ( 3) F 3 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 22. LP ( 3) F 3 / 94. BD*( 1)Cl 1 - F 6 3.10 0.64 0.042 23. LP ( 1) F 4 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 23. LP ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 5.62 1.34 0.082 24. LP ( 2) F 4 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 24. LP ( 2) F 4 / 91. BD*( 1)Cl 1 - F 3 2.53 0.59 0.036 24. LP ( 2) F 4 / 94. BD*( 1)Cl 1 - F 6 2.53 0.59 0.036 25. LP ( 3) F 4 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 25. LP ( 3) F 4 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 25. LP ( 3) F 4 / 93. BD*( 1)Cl 1 - F 5 3.10 0.64 0.042 26. LP ( 1) F 5 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 26. LP ( 1) F 5 / 92. BD*( 1)Cl 1 - F 4 5.62 1.34 0.082 27. LP ( 2) F 5 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 27. LP ( 2) F 5 / 91. BD*( 1)Cl 1 - F 3 2.53 0.59 0.036 27. LP ( 2) F 5 / 94. BD*( 1)Cl 1 - F 6 2.53 0.59 0.036 28. LP ( 3) F 5 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 28. LP ( 3) F 5 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 28. LP ( 3) F 5 / 92. BD*( 1)Cl 1 - F 4 3.10 0.64 0.042 29. LP ( 1) F 6 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 29. LP ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 5.62 1.34 0.082 30. LP ( 2) F 6 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 30. LP ( 2) F 6 / 92. BD*( 1)Cl 1 - F 4 2.53 0.59 0.036 30. LP ( 2) F 6 / 93. BD*( 1)Cl 1 - F 5 2.53 0.59 0.036 31. LP ( 3) F 6 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 31. LP ( 3) F 6 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 31. LP ( 3) F 6 / 91. BD*( 1)Cl 1 - F 3 3.10 0.64 0.042 90. BD*( 1)Cl 1 - F 2 / 38. RY*( 7)Cl 1 4.09 0.80 0.153 90. BD*( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 167.37 0.05 0.179 90. BD*( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 167.37 0.05 0.179 90. BD*( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 167.37 0.05 0.179 90. BD*( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 167.37 0.05 0.179 91. BD*( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 91. BD*( 1)Cl 1 - F 3 / 40. RY*( 1) F 2 1.88 1.09 0.120 91. BD*( 1)Cl 1 - F 3 / 43. RY*( 4) F 2 0.75 2.45 0.114 92. BD*( 1)Cl 1 - F 4 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 92. BD*( 1)Cl 1 - F 4 / 40. RY*( 1) F 2 1.88 1.09 0.120 92. BD*( 1)Cl 1 - F 4 / 43. RY*( 4) F 2 0.75 2.45 0.114 93. BD*( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 93. BD*( 1)Cl 1 - F 5 / 40. RY*( 1) F 2 1.88 1.09 0.120 93. BD*( 1)Cl 1 - F 5 / 43. RY*( 4) F 2 0.75 2.45 0.114 94. BD*( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 94. BD*( 1)Cl 1 - F 6 / 40. RY*( 1) F 2 1.88 1.09 0.120 94. BD*( 1)Cl 1 - F 6 / 43. RY*( 4) F 2 0.75 2.45 0.114 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Cl) 1. BD ( 1)Cl 1 - F 2 1.79510 -0.71134 91(g),92(g),93(g),94(g) 90(g),40(g),43(g),37(g) 48(g) 2. BD ( 1)Cl 1 - F 3 1.84600 -0.64133 94(g),90(g),92(g),93(g) 91(g),40(v),37(g) 3. BD ( 1)Cl 1 - F 4 1.84600 -0.64133 93(g),90(g),91(g),94(g) 92(g),40(v),37(g) 4. BD ( 1)Cl 1 - F 5 1.84600 -0.64133 92(g),90(g),91(g),94(g) 93(g),40(v),37(g) 5. BD ( 1)Cl 1 - F 6 1.84600 -0.64133 91(g),90(g),92(g),93(g) 94(g),40(v),37(g) 6. CR ( 1)Cl 1 2.00000 -101.19776 7. CR ( 2)Cl 1 1.99995 -10.50734 90(g) 8. CR ( 3)Cl 1 1.99998 -7.58691 9. CR ( 4)Cl 1 1.99998 -7.58691 10. CR ( 5)Cl 1 1.99998 -7.58104 11. CR ( 1) F 2 1.99998 -24.61477 91(v),92(v),93(v),94(v) 12. CR ( 1) F 3 1.99999 -24.56899 94(v) 13. CR ( 1) F 4 1.99999 -24.56899 93(v) 14. CR ( 1) F 5 1.99999 -24.56899 92(v) 15. CR ( 1) F 6 1.99999 -24.56899 91(v) 16. LP ( 1)Cl 1 1.99828 -0.90807 90(g) 17. LP ( 1) F 2 1.99774 -1.28388 37(v),91(v),92(v),93(v) 94(v) 18. LP ( 2) F 2 1.97401 -0.48130 92(v),93(v),33(v),36(v) 19. LP ( 3) F 2 1.97401 -0.48130 91(v),94(v),34(v),35(v) 20. LP ( 1) F 3 1.99792 -1.18582 94(v),35(v),90(v) 21. LP ( 2) F 3 1.96309 -0.43930 32(v),92(v),93(v) 22. LP ( 3) F 3 1.95901 -0.48176 34(v),94(v),90(v) 23. LP ( 1) F 4 1.99792 -1.18582 93(v),36(v),90(v) 24. LP ( 2) F 4 1.96309 -0.43930 32(v),91(v),94(v) 25. LP ( 3) F 4 1.95901 -0.48176 33(v),93(v),90(v) 26. LP ( 1) F 5 1.99792 -1.18582 92(v),36(v),90(v) 27. LP ( 2) F 5 1.96309 -0.43930 32(v),91(v),94(v) 28. LP ( 3) F 5 1.95901 -0.48176 33(v),92(v),90(v) 29. LP ( 1) F 6 1.99792 -1.18582 91(v),35(v),90(v) 30. LP ( 2) F 6 1.96309 -0.43930 32(v),92(v),93(v) 31. LP ( 3) F 6 1.95901 -0.48176 34(v),91(v),90(v) 32. RY*( 1)Cl 1 0.01842 0.64209 33. RY*( 2)Cl 1 0.01491 0.58613 34. RY*( 3)Cl 1 0.01491 0.58613 35. RY*( 4)Cl 1 0.00726 0.57319 36. RY*( 5)Cl 1 0.00726 0.57319 37. RY*( 6)Cl 1 0.00594 0.73265 38. RY*( 7)Cl 1 0.00037 0.89575 39. RY*( 8)Cl 1 0.00000 4.14442 40. RY*( 1) F 2 0.00450 1.24197 41. RY*( 2) F 2 0.00077 1.48573 42. RY*( 3) F 2 0.00077 1.48573 43. RY*( 4) F 2 0.00019 2.60078 44. RY*( 5) F 2 0.00008 1.84126 45. RY*( 6) F 2 0.00007 1.77248 46. RY*( 7) F 2 0.00006 1.61531 47. RY*( 8) F 2 0.00006 1.61531 48. RY*( 9) F 2 0.00002 3.16099 49. RY*( 10) F 2 0.00001 2.92016 50. RY*( 1) F 3 0.00068 1.33089 51. RY*( 2) F 3 0.00064 1.54324 52. RY*( 3) F 3 0.00047 2.11601 53. RY*( 4) F 3 0.00021 1.50419 54. RY*( 5) F 3 0.00008 2.15031 55. RY*( 6) F 3 0.00005 1.69977 56. RY*( 7) F 3 0.00003 2.23501 57. RY*( 8) F 3 0.00002 1.71155 58. RY*( 9) F 3 0.00000 3.32751 59. RY*( 10) F 3 0.00001 1.90119 60. RY*( 1) F 4 0.00068 1.33089 61. RY*( 2) F 4 0.00064 1.54324 62. RY*( 3) F 4 0.00047 2.11601 63. RY*( 4) F 4 0.00021 1.50419 64. RY*( 5) F 4 0.00008 2.15031 65. RY*( 6) F 4 0.00005 1.69977 66. RY*( 7) F 4 0.00002 1.71155 67. RY*( 8) F 4 0.00003 2.23501 68. RY*( 9) F 4 0.00000 3.32751 69. RY*( 10) F 4 0.00001 1.90119 70. RY*( 1) F 5 0.00068 1.33089 71. RY*( 2) F 5 0.00064 1.54324 72. RY*( 3) F 5 0.00047 2.11601 73. RY*( 4) F 5 0.00021 1.50419 74. RY*( 5) F 5 0.00008 2.15031 75. RY*( 6) F 5 0.00005 1.69977 76. RY*( 7) F 5 0.00002 1.71155 77. RY*( 8) F 5 0.00003 2.23501 78. RY*( 9) F 5 0.00000 3.32751 79. RY*( 10) F 5 0.00001 1.90119 80. RY*( 1) F 6 0.00068 1.33089 81. RY*( 2) F 6 0.00064 1.54324 82. RY*( 3) F 6 0.00047 2.11601 83. RY*( 4) F 6 0.00021 1.50419 84. RY*( 5) F 6 0.00008 2.15031 85. RY*( 6) F 6 0.00005 1.69977 86. RY*( 7) F 6 0.00003 2.23501 87. RY*( 8) F 6 0.00002 1.71155 88. RY*( 9) F 6 0.00000 3.32751 89. RY*( 10) F 6 0.00001 1.90119 90. BD*( 1)Cl 1 - F 2 0.22026 0.10064 91(g),92(g),93(g),94(g) 38(g) 91. BD*( 1)Cl 1 - F 3 0.22307 0.15384 94(g),92(g),93(g),90(g) 37(g),40(v),43(v) 92. BD*( 1)Cl 1 - F 4 0.22307 0.15384 93(g),91(g),94(g),90(g) 37(g),40(v),43(v) 93. BD*( 1)Cl 1 - F 5 0.22307 0.15384 92(g),91(g),94(g),90(g) 37(g),40(v),43(v) 94. BD*( 1)Cl 1 - F 6 0.22307 0.15384 91(g),93(g),92(g),90(g) 37(g),40(v),43(v) ------------------------------- Total Lewis 60.80309 ( 98.0695%) Valence non-Lewis 1.11254 ( 1.7944%) Rydberg non-Lewis 0.08437 ( 0.1361%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.0817 -0.0027 -0.0016 0.0031 8.1762 8.1762 Low frequencies --- 259.0148 280.1929 280.1929 Diagonal vibrational polarizability: 16.7844380 16.7844381 7.7511234 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 B2 E E Frequencies -- 259.0148 280.1929 280.1929 Red. masses -- 18.9984 19.3537 19.3537 Frc consts -- 0.7510 0.8952 0.8952 IR Inten -- 0.0000 0.0021 0.0021 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 0.00 0.15 0.00 0.15 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.41 0.00 0.41 0.00 0.00 3 9 0.00 0.04 0.50 0.00 0.23 -0.17 -0.57 0.00 0.00 4 9 -0.04 0.00 -0.50 0.00 -0.57 0.00 0.23 0.00 -0.17 5 9 0.04 0.00 -0.50 0.00 -0.57 0.00 0.23 0.00 0.17 6 9 0.00 -0.04 0.50 0.00 0.23 0.17 -0.57 0.00 0.00 4 5 6 B1 E E Frequencies -- 347.3768 452.2291 452.2291 Red. masses -- 18.9984 19.4146 19.4146 Frc consts -- 1.3507 2.3394 2.3394 IR Inten -- 0.0000 0.0599 0.0599 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.16 0.00 2 9 0.00 0.00 0.00 0.68 0.00 0.00 0.00 0.68 0.00 3 9 0.50 0.00 0.00 0.16 0.00 0.00 0.00 -0.35 -0.32 4 9 0.00 0.50 0.00 -0.35 0.00 -0.32 0.00 0.16 0.00 5 9 0.00 -0.50 0.00 -0.35 0.00 0.32 0.00 0.16 0.00 6 9 -0.50 0.00 0.00 0.16 0.00 0.00 0.00 -0.35 0.32 7 8 9 A1 B2 A1 Frequencies -- 471.3159 521.6343 559.9791 Red. masses -- 21.9243 18.9984 19.0804 Frc consts -- 2.8695 3.0458 3.5252 IR Inten -- 27.9026 0.0000 7.3991 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 -0.07 2 9 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.57 3 9 0.00 -0.22 -0.31 0.00 -0.50 0.04 0.00 0.39 -0.11 4 9 -0.22 0.00 -0.31 0.50 0.00 -0.04 0.39 0.00 -0.11 5 9 0.22 0.00 -0.31 -0.50 0.00 -0.04 -0.39 0.00 -0.11 6 9 0.00 0.22 -0.31 0.00 0.50 0.04 0.00 -0.39 -0.11 10 11 12 A1 E E Frequencies -- 733.3474 804.6199 804.6199 Red. masses -- 23.6319 26.5030 26.5030 Frc consts -- 7.4880 10.1094 10.1094 IR Inten -- 74.6578 403.5832 403.5832 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.54 0.00 0.69 0.00 0.69 0.00 0.00 2 9 0.00 0.00 -0.65 0.00 -0.09 0.00 -0.09 0.00 0.00 3 9 0.00 0.26 -0.09 0.00 -0.49 0.09 -0.09 0.00 0.00 4 9 0.26 0.00 -0.09 0.00 -0.09 0.00 -0.49 0.00 0.09 5 9 -0.26 0.00 -0.09 0.00 -0.09 0.00 -0.49 0.00 -0.09 6 9 0.00 -0.26 -0.09 0.00 -0.49 -0.09 -0.09 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 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: 129.96087 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 532.34282 532.34282 778.33759 X 0.96154 0.27468 0.00000 Y -0.27468 0.96154 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16270 0.16270 0.11128 Rotational constants (GHZ): 3.39019 3.39019 2.31871 Zero-point vibrational energy 35689.1 (Joules/Mol) 8.52990 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 372.66 403.13 403.13 499.80 650.66 (Kelvin) 650.66 678.12 750.51 805.68 1055.12 1157.67 1157.67 Zero-point correction= 0.013593 (Hartree/Particle) Thermal correction to Energy= 0.019571 Thermal correction to Enthalpy= 0.020515 Thermal correction to Gibbs Free Energy= -0.014961 Sum of electronic and zero-point Energies= -958.970070 Sum of electronic and thermal Energies= -958.964093 Sum of electronic and thermal Enthalpies= -958.963148 Sum of electronic and thermal Free Energies= -958.998624 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.281 21.109 74.666 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.499 Rotational 0.889 2.981 24.137 Vibrational 10.504 15.147 10.030 Vibration 1 0.668 1.748 1.668 Vibration 2 0.680 1.710 1.532 Vibration 3 0.680 1.710 1.532 Vibration 4 0.725 1.581 1.178 Vibration 5 0.811 1.356 0.789 Vibration 6 0.811 1.356 0.789 Vibration 7 0.828 1.314 0.734 Vibration 8 0.877 1.202 0.606 Vibration 9 0.916 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.761161D+07 6.881476 15.845185 Total V=0 0.136122D+14 13.133929 30.241989 Vib (Bot) 0.310986D-05 -5.507260 -12.680934 Vib (Bot) 1 0.750249D+00 -0.124794 -0.287349 Vib (Bot) 2 0.686107D+00 -0.163608 -0.376722 Vib (Bot) 3 0.686107D+00 -0.163608 -0.376722 Vib (Bot) 4 0.532024D+00 -0.274069 -0.631066 Vib (Bot) 5 0.378518D+00 -0.421914 -0.971492 Vib (Bot) 6 0.378518D+00 -0.421914 -0.971492 Vib (Bot) 7 0.357482D+00 -0.446745 -1.028669 Vib (Bot) 8 0.308975D+00 -0.510077 -1.174496 Vib (Bot) 9 0.277556D+00 -0.556649 -1.281732 Vib (V=0) 0.556152D+01 0.745193 1.715871 Vib (V=0) 1 0.140160D+01 0.146623 0.337611 Vib (V=0) 2 0.134897D+01 0.130001 0.299338 Vib (V=0) 3 0.134897D+01 0.130001 0.299338 Vib (V=0) 4 0.123010D+01 0.089941 0.207098 Vib (V=0) 5 0.112712D+01 0.051969 0.119663 Vib (V=0) 6 0.112712D+01 0.051969 0.119663 Vib (V=0) 7 0.111465D+01 0.047138 0.108540 Vib (V=0) 8 0.108776D+01 0.036534 0.084123 Vib (V=0) 9 0.107187D+01 0.030143 0.069406 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582337D+08 7.765174 17.879974 Rotational 0.420302D+05 4.623562 10.646145 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000294681 2 9 0.000000000 0.000000000 -0.000397647 3 9 0.000000000 0.000055448 0.000025741 4 9 -0.000055448 0.000000000 0.000025741 5 9 0.000055448 0.000000000 0.000025741 6 9 0.000000000 -0.000055448 0.000025741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397647 RMS 0.000120164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000397647 RMS 0.000091620 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 --- 0.10153 0.11345 0.12842 0.13232 0.18150 Eigenvalues --- 0.19268 0.19565 0.22095 0.23312 0.23525 Eigenvalues --- 0.27005 0.31197 Angle between quadratic step and forces= 18.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037363 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.08D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12534 -0.00040 0.00000 -0.00186 -0.00186 3.12348 R2 3.20991 0.00006 0.00000 0.00035 0.00035 3.21026 R3 3.20991 0.00006 0.00000 0.00035 0.00035 3.21026 R4 3.20991 0.00006 0.00000 0.00035 0.00035 3.21026 R5 3.20991 0.00006 0.00000 0.00035 0.00035 3.21026 A1 1.49352 -0.00001 0.00000 0.00008 0.00008 1.49360 A2 1.49352 -0.00002 0.00000 0.00008 0.00008 1.49360 A3 1.49352 -0.00002 0.00000 0.00008 0.00008 1.49360 A4 1.49352 -0.00003 0.00000 0.00008 0.00008 1.49360 A5 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A6 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A7 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A8 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A9 2.98704 -0.00004 0.00000 0.00015 0.00015 2.98719 A10 2.98704 -0.00003 0.00000 0.00015 0.00015 2.98719 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.49375 -0.00001 0.00000 0.00008 0.00008 1.49382 D2 -1.49375 0.00001 0.00000 -0.00008 -0.00008 -1.49382 D3 1.49375 -0.00002 0.00000 0.00008 0.00008 1.49382 D4 -1.49375 0.00002 0.00000 -0.00008 -0.00008 -1.49382 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-3.987469D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6539 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.6986 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.6986 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.6986 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.6986 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 85.5723 -DE/DX = 0.0 ! ! A2 A(2,1,4) 85.5723 -DE/DX = 0.0 ! ! A3 A(2,1,5) 85.5723 -DE/DX = 0.0 ! ! A4 A(2,1,6) 85.5723 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.6585 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.6585 -DE/DX = 0.0 ! ! A7 A(4,1,6) 89.6585 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.6585 -DE/DX = 0.0 ! ! A9 L(3,1,6,2,-1) 171.1446 -DE/DX = 0.0 ! ! A10 L(4,1,5,2,-1) 171.1446 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(4,1,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 85.5855 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -85.5855 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) 85.5855 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -85.5855 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|6-31G(d,p)|Cl1F5|NWC18| 21-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||ClF5 optimisation||0,1|Cl,0.,0.,-0.3277803314|F,0.,0. ,1.3260792613|F,0.,1.6935443976,-0.1966458918|F,-1.6935443976,0.,-0.19 66458918|F,1.6935443976,0.,-0.1966458918|F,0.,-1.6935443976,-0.1966458 918||Version=EM64W-G09RevD.01|State=1-A1|HF=-958.9836637|RMSD=6.877e-0 10|RMSF=1.202e-004|ZeroPoint=0.0135933|Thermal=0.0195711|Dipole=0.,0., -0.3296255|DipoleDeriv=3.0172641,0.,0.,0.,3.0172641,0.,0.,0.,1.6629964 ,-0.2648468,0.,0.,0.,-0.2648468,0.,0.,0.,-0.5928226,-0.2158989,0.,0.,0 .,-1.1603098,0.0255587,0.,-0.1843759,-0.2675435,-1.1603098,0.,-0.02555 87,0.,-0.2158989,0.,0.1843759,0.,-0.2675435,-1.1603098,0.,0.0255587,0. ,-0.2158989,0.,-0.1843759,0.,-0.2675435,-0.2158989,0.,0.,0.,-1.1603098 ,-0.0255587,0.,0.1843759,-0.2675435|Polar=33.2408314,0.,33.2408313,0., 0.,20.278858|PG=C04V [C4(F1Cl1),2SGV(F2)]|NImag=0||0.54808451,0.,0.548 08451,0.,0.,0.39534037,-0.06025730,0.,0.,0.07925334,0.,-0.06025730,0., 0.,0.07925334,0.,0.,-0.16492470,0.,0.,0.23409190,-0.05418820,0.,0.,0.0 0562753,0.,0.,0.04612362,0.,-0.18972540,-0.04286878,0.,-0.01512555,0.0 1546389,0.,0.21328731,0.,-0.04827424,-0.05760392,0.,0.03791067,-0.0172 9180,0.,0.01035808,0.04994087,-0.18972540,0.,0.04286878,-0.01512555,0. ,-0.01546389,-0.00017999,-0.01334119,-0.00390072,0.21328731,0.,-0.0541 8821,0.,0.,0.00562753,0.,-0.02171577,-0.00017999,0.00462544,0.,0.04612 362,0.04827424,0.,-0.05760392,-0.03791067,0.,-0.01729180,-0.00462544,0 .00390072,0.00642753,-0.01035808,0.,0.04994087,-0.18972540,0.,-0.04286 878,-0.01512555,0.,0.01546389,-0.00017999,0.01334119,0.00390072,-0.008 07638,0.,0.00924538,0.21328731,0.,-0.05418821,0.,0.,0.00562753,0.,0.02 171577,-0.00017999,0.00462544,0.,0.00279702,0.,0.,0.04612362,-0.048274 24,0.,-0.05760392,0.03791067,0.,-0.01729180,0.00462544,0.00390072,0.00 642753,-0.00924538,0.,0.01209978,0.01035808,0.,0.04994087,-0.05418821, 0.,0.,0.00562753,0.,0.,0.00279702,0.,0.,-0.00017999,0.02171577,-0.0046 2544,-0.00017999,-0.02171577,0.00462544,0.04612362,0.,-0.18972540,0.04 286878,0.,-0.01512555,-0.01546389,0.,-0.00807638,-0.00924538,0.0133411 9,-0.00017999,-0.00390072,-0.01334119,-0.00017999,-0.00390072,0.,0.213 28731,0.,0.04827424,-0.05760392,0.,-0.03791067,-0.01729180,0.,0.009245 38,0.01209978,-0.00390072,-0.00462544,0.00642753,0.00390072,-0.0046254 4,0.00642753,0.,-0.01035808,0.04994087||0.,0.,-0.00029468,0.,0.,0.0003 9765,0.,-0.00005545,-0.00002574,0.00005545,0.,-0.00002574,-0.00005545, 0.,-0.00002574,0.,0.00005545,-0.00002574|||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:40:07 2019.