Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3320. 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 09-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pes116\1styearlab\PESMITH_ClF3_optf_pop3.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; ----------------- ClF3 Optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 0. F -1.12583 0.65 0. F 0. -1.3 0. F 1.12583 0.65 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 -1.125833 0.650000 0.000000 3 9 0 0.000000 -1.300000 0.000000 4 9 0 1.125833 0.650000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.300000 0.000000 3 F 1.300000 2.251666 0.000000 4 F 1.300000 2.251666 2.251666 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.300000 0.000000 3 9 0 1.125833 -0.650000 0.000000 4 9 0 -1.125833 -0.650000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4935427 10.4935427 5.2467713 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 243.9491127019 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 64 RedAO= T EigKep= 4.97D-03 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 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') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A2") (A1') Virtual (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (A1') (E") (E") (A1") (E') (E') (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=3089966. 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) = -758.850248269 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.9987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A2") (A1') Virtual (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (A1') (E") (E") (A1") (E') (E') (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.76610 -24.74233 -24.74232 -24.74232 -9.65918 Alpha occ. eigenvalues -- -7.43103 -7.43103 -7.39360 -1.50230 -1.38149 Alpha occ. eigenvalues -- -1.38149 -0.80742 -0.69547 -0.69547 -0.65210 Alpha occ. eigenvalues -- -0.56908 -0.56908 -0.52374 -0.52374 -0.48480 Alpha occ. eigenvalues -- -0.17817 -0.16429 Alpha virt. eigenvalues -- 0.16691 0.16691 0.32927 0.38002 0.41789 Alpha virt. eigenvalues -- 0.41789 0.74347 0.74347 0.89321 0.95267 Alpha virt. eigenvalues -- 0.95267 1.15959 1.17906 1.17906 1.18317 Alpha virt. eigenvalues -- 1.18317 1.25912 1.35301 1.35887 1.35887 Alpha virt. eigenvalues -- 1.64104 1.71901 1.71901 1.75145 1.77412 Alpha virt. eigenvalues -- 1.77412 1.78438 1.78438 1.78929 1.87249 Alpha virt. eigenvalues -- 2.06402 2.23189 2.23189 2.51100 2.51100 Alpha virt. eigenvalues -- 3.03568 3.19126 3.19126 3.98399 4.53017 Alpha virt. eigenvalues -- 4.54853 4.54853 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -101.76610 -24.74233 -24.74232 -24.74232 -9.65918 1 1 Cl 1S 0.99601 0.00003 0.00000 0.00000 -0.28471 2 2S 0.01523 0.00001 0.00000 0.00000 1.02308 3 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 4 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02103 0.00147 0.00000 0.00000 0.07122 7 3PX 0.00000 0.00000 0.00000 0.00114 0.00000 8 3PY 0.00000 0.00000 0.00114 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00181 -0.00181 0.00000 0.00000 -0.00532 11 4PX 0.00000 0.00000 0.00000 -0.00140 0.00000 12 4PY 0.00000 0.00000 -0.00140 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00801 0.00023 -0.00025 0.00000 -0.01169 15 5YY 0.00801 0.00023 0.00025 0.00000 -0.01169 16 5ZZ 0.00766 -0.00029 0.00000 0.00000 -0.01715 17 5XY 0.00000 0.00000 0.00000 -0.00029 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00006 0.57320 0.81058 0.00000 -0.00002 21 2S 0.00022 0.01147 0.01581 0.00000 0.00143 22 2PX 0.00000 0.00000 0.00000 -0.00004 0.00000 23 2PY 0.00012 -0.00050 -0.00065 0.00000 -0.00045 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00071 0.00934 0.01419 0.00000 -0.00592 26 3PX 0.00000 0.00000 0.00000 0.00015 0.00000 27 3PY 0.00024 0.00041 0.00036 0.00000 0.00381 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00025 -0.00486 -0.00702 0.00000 0.00079 30 4YY -0.00013 -0.00524 -0.00745 0.00000 0.00014 31 4ZZ 0.00026 -0.00477 -0.00708 0.00000 0.00095 32 4XY 0.00000 0.00000 0.00000 0.00011 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00006 0.57320 -0.40529 0.70198 -0.00002 36 2S 0.00022 0.01147 -0.00790 0.01369 0.00143 37 2PX 0.00010 -0.00043 0.00026 -0.00049 -0.00039 38 2PY -0.00006 0.00025 -0.00019 0.00026 0.00022 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00071 0.00934 -0.00710 0.01229 -0.00592 41 3PX 0.00020 0.00035 -0.00009 0.00031 0.00330 42 3PY -0.00012 -0.00020 0.00021 -0.00009 -0.00190 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00004 -0.00514 0.00374 -0.00631 0.00030 45 4YY 0.00015 -0.00495 0.00349 -0.00621 0.00062 46 4ZZ 0.00026 -0.00477 0.00354 -0.00613 0.00095 47 4XY 0.00019 0.00019 -0.00006 0.00021 0.00033 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00006 0.57320 -0.40529 -0.70198 -0.00002 51 2S 0.00022 0.01147 -0.00790 -0.01369 0.00143 52 2PX -0.00010 0.00043 -0.00026 -0.00049 0.00039 53 2PY -0.00006 0.00025 -0.00019 -0.00026 0.00022 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00071 0.00934 -0.00710 -0.01229 -0.00592 56 3PX -0.00020 -0.00035 0.00009 0.00031 -0.00330 57 3PY -0.00012 -0.00020 0.00021 0.00009 -0.00190 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00004 -0.00514 0.00374 0.00631 0.00030 60 4YY 0.00015 -0.00495 0.00349 0.00621 0.00062 61 4ZZ 0.00026 -0.00477 0.00354 0.00613 0.00095 62 4XY -0.00019 -0.00019 0.00006 0.00021 -0.00033 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A2")--O (A1')--O (E')--O Eigenvalues -- -7.43103 -7.43103 -7.39360 -1.50230 -1.38149 1 1 Cl 1S 0.00000 0.00000 0.00000 0.05191 0.00000 2 2S 0.00000 0.00000 0.00000 -0.23674 0.00000 3 2PX 0.00000 0.98943 0.00000 0.00000 0.00000 4 2PY 0.98943 0.00000 0.00000 0.00000 -0.13363 5 2PZ 0.00000 0.00000 0.99179 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.42084 0.00000 7 3PX 0.00000 0.03701 0.00000 0.00000 0.00000 8 3PY 0.03701 0.00000 0.00000 0.00000 0.27295 9 3PZ 0.00000 0.00000 0.02610 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00307 0.00000 11 4PX 0.00000 -0.00217 0.00000 0.00000 0.00000 12 4PY -0.00217 0.00000 0.00000 0.00000 -0.01702 13 4PZ 0.00000 0.00000 -0.00601 0.00000 0.00000 14 5XX -0.00263 0.00000 0.00000 0.01329 -0.06901 15 5YY 0.00263 0.00000 0.00000 0.01329 0.06901 16 5ZZ 0.00000 0.00000 0.00000 -0.06712 0.00000 17 5XY 0.00000 -0.00304 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00014 0.00000 0.00000 -0.10457 -0.17459 21 2S 0.00320 0.00000 0.00000 0.23814 0.40392 22 2PX 0.00000 0.00026 0.00000 0.00000 0.00000 23 2PY -0.00094 0.00000 0.00000 -0.09996 -0.12831 24 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 25 3S -0.01315 0.00000 0.00000 0.17204 0.29250 26 3PX 0.00000 -0.00187 0.00000 0.00000 0.00000 27 3PY 0.00736 0.00000 0.00000 -0.04037 -0.02730 28 3PZ 0.00000 0.00000 -0.00034 0.00000 0.00000 29 4XX 0.00196 0.00000 0.00000 0.00663 0.01593 30 4YY 0.00071 0.00000 0.00000 0.03014 0.02885 31 4ZZ 0.00184 0.00000 0.00000 0.00456 0.00903 32 4XY 0.00000 0.00103 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00056 0.00000 0.00000 35 3 F 1S 0.00007 -0.00012 0.00000 -0.10457 0.08730 36 2S -0.00160 0.00278 0.00000 0.23814 -0.20196 37 2PX 0.00052 -0.00064 0.00000 -0.08657 0.06105 38 2PY -0.00004 0.00052 0.00000 0.04998 -0.02256 39 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 40 3S 0.00658 -0.01139 0.00000 0.17204 -0.14625 41 3PX -0.00400 0.00505 0.00000 -0.03496 0.01518 42 3PY 0.00043 -0.00400 0.00000 0.02019 -0.00102 43 3PZ 0.00000 0.00000 -0.00034 0.00000 0.00000 44 4XX 0.00016 0.00128 0.00000 0.02427 -0.01629 45 4YY -0.00150 0.00104 0.00000 0.01251 -0.00610 46 4ZZ -0.00092 0.00159 0.00000 0.00456 -0.00452 47 4XY 0.00013 0.00080 0.00000 -0.01176 0.00091 48 4XZ 0.00000 0.00000 0.00048 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00028 0.00000 0.00000 50 4 F 1S 0.00007 0.00012 0.00000 -0.10457 0.08730 51 2S -0.00160 -0.00278 0.00000 0.23814 -0.20196 52 2PX -0.00052 -0.00064 0.00000 0.08657 -0.06105 53 2PY -0.00004 -0.00052 0.00000 0.04998 -0.02256 54 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 55 3S 0.00658 0.01139 0.00000 0.17204 -0.14625 56 3PX 0.00400 0.00505 0.00000 0.03496 -0.01518 57 3PY 0.00043 0.00400 0.00000 0.02019 -0.00102 58 3PZ 0.00000 0.00000 -0.00034 0.00000 0.00000 59 4XX 0.00016 -0.00128 0.00000 0.02427 -0.01629 60 4YY -0.00150 -0.00104 0.00000 0.01251 -0.00610 61 4ZZ -0.00092 -0.00159 0.00000 0.00456 -0.00452 62 4XY -0.00013 0.00080 0.00000 0.01176 -0.00091 63 4XZ 0.00000 0.00000 -0.00048 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00028 0.00000 0.00000 11 12 13 14 15 (E')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -1.38149 -0.80742 -0.69547 -0.69547 -0.65210 1 1 Cl 1S 0.00000 0.05484 0.00000 0.00000 0.00000 2 2S 0.00000 -0.23975 0.00000 0.00000 0.00000 3 2PX -0.13363 0.00000 -0.17040 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.17040 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18558 6 3S 0.00000 0.55285 0.00000 0.00000 0.00000 7 3PX 0.27295 0.00000 0.41888 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.41888 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.45191 10 4S 0.00000 0.08392 0.00000 0.00000 0.00000 11 4PX -0.01702 0.00000 0.01634 0.00000 0.00000 12 4PY 0.00000 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0.00000 0.00000 0.00040 61 4ZZ 0.00238 0.00000 0.00000 0.00000 -0.01336 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.34138 57 3PY 0.00000 0.35324 58 3PZ 0.00000 0.00000 0.46550 59 4XX 0.00000 0.00000 0.00000 0.00608 60 4YY 0.00000 0.00000 0.00000 0.00002 0.00400 61 4ZZ 0.00000 0.00000 0.00000 0.00028 0.00045 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00227 62 4XY 0.00000 0.00208 63 4XZ 0.00000 0.00000 0.00269 64 4YZ 0.00000 0.00000 0.00000 0.00091 Gross orbital populations: 1 1 1 Cl 1S 1.99868 2 2S 1.99014 3 2PX 1.98624 4 2PY 1.98624 5 2PZ 1.99498 6 3S 1.47329 7 3PX 0.74720 8 3PY 0.74720 9 3PZ 1.54789 10 4S 1.10048 11 4PX 0.07539 12 4PY 0.07539 13 4PZ 0.43761 14 5XX 0.09868 15 5YY 0.09868 16 5ZZ 0.15079 17 5XY 0.20277 18 5XZ 0.07380 19 5YZ 0.07380 20 2 F 1S 1.99311 21 2S 0.98244 22 2PX 1.09669 23 2PY 1.06941 24 2PZ 1.24194 25 3S 0.75990 26 3PX 0.68646 27 3PY 0.40370 28 3PZ 0.70039 29 4XX 0.02222 30 4YY 0.04868 31 4ZZ 0.01638 32 4XY 0.01062 33 4XZ 0.00014 34 4YZ 0.01485 35 3 F 1S 1.99311 36 2S 0.98244 37 2PX 1.07623 38 2PY 1.08987 39 2PZ 1.24194 40 3S 0.75990 41 3PX 0.47439 42 3PY 0.61577 43 3PZ 0.70039 44 4XX 0.04391 45 4YY 0.03067 46 4ZZ 0.01638 47 4XY 0.00694 48 4XZ 0.01117 49 4YZ 0.00382 50 4 F 1S 1.99311 51 2S 0.98244 52 2PX 1.07623 53 2PY 1.08987 54 2PZ 1.24194 55 3S 0.75990 56 3PX 0.47439 57 3PY 0.61577 58 3PZ 0.70039 59 4XX 0.04391 60 4YY 0.03067 61 4ZZ 0.01638 62 4XY 0.00694 63 4XZ 0.01117 64 4YZ 0.00382 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 19.494029 -0.878254 -0.878254 -0.878254 2 F -0.878254 9.752465 0.086350 0.086350 3 F -0.878254 0.086350 9.752465 0.086350 4 F -0.878254 0.086350 0.086350 9.752465 Mulliken charges: 1 1 Cl 0.140734 2 F -0.046911 3 F -0.046911 4 F -0.046911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.140734 2 F -0.046911 3 F -0.046911 4 F -0.046911 Electronic spatial extent (au): = 220.8407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2364 YY= -25.2364 ZZ= -27.3953 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7197 YY= 0.7197 ZZ= -1.4393 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.1519 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.1519 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.7295 YYYY= -86.7295 ZZZZ= -24.1302 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.9098 XXZZ= -18.0860 YYZZ= -18.0860 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.439491127019D+02 E-N=-2.294728199569D+03 KE= 7.598703785849D+02 Symmetry A1 KE= 5.499529212040D+02 Symmetry A2 KE= 6.393098101033D+00 Symmetry B1 KE= 1.429180957891D+02 Symmetry B2 KE= 6.060626349080D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -101.766096 136.908676 2 (A1')--O -24.742332 37.069256 3 (E')--O -24.742324 37.068397 4 (E')--O -24.742324 37.068397 5 (A1')--O -9.659177 21.560310 6 (E')--O -7.431028 20.499169 7 (E')--O -7.431028 20.499169 8 (A2")--O -7.393603 20.579096 9 (A1')--O -1.502297 3.611556 10 (E')--O -1.381490 3.906936 11 (E')--O -1.381490 3.906936 12 (A1')--O -0.807418 4.095591 13 (E')--O -0.695470 3.465377 14 (E')--O -0.695470 3.465377 15 (A2")--O -0.652098 2.664587 16 (E')--O -0.569084 3.049286 17 (E')--O -0.569084 3.049286 18 (E")--O -0.523738 3.196549 19 (E")--O -0.523738 3.196549 20 (A2')--O -0.484796 3.469884 21 (A2")--O -0.178168 3.862900 22 (A1')--O -0.164294 3.741907 23 (E')--V 0.166913 3.382311 24 (E')--V 0.166913 3.382311 25 (A1')--V 0.329273 3.106257 26 (A2")--V 0.380015 2.115053 27 (E')--V 0.417893 3.081377 28 (E')--V 0.417893 3.081377 29 (E")--V 0.743474 3.169559 30 (E")--V 0.743474 3.169559 31 (A1')--V 0.893206 2.808133 32 (E')--V 0.952671 3.640176 33 (E')--V 0.952671 3.640176 34 (A1')--V 1.159594 4.376388 35 (E")--V 1.179058 4.127626 36 (E")--V 1.179058 4.127626 37 (E')--V 1.183167 3.784679 38 (E')--V 1.183167 3.784679 39 (A2')--V 1.259123 4.464536 40 (A2")--V 1.353007 4.426425 41 (E')--V 1.358874 5.404239 42 (E')--V 1.358874 5.404239 43 (A1')--V 1.641037 2.947382 44 (E")--V 1.719007 2.839173 45 (E")--V 1.719007 2.839173 46 (A1")--V 1.751451 2.830212 47 (E')--V 1.774121 3.295006 48 (E')--V 1.774121 3.295006 49 (E')--V 1.784376 3.411161 50 (E')--V 1.784376 3.411161 51 (A2')--V 1.789285 3.351384 52 (A1')--V 1.872488 3.365167 53 (A2")--V 2.064015 3.874891 54 (E")--V 2.231892 3.697621 55 (E")--V 2.231892 3.697621 56 (E')--V 2.511000 4.715746 57 (E')--V 2.511000 4.715746 58 (A1')--V 3.035682 5.988825 59 (E')--V 3.191262 6.892928 60 (E')--V 3.191262 6.892928 61 (A1')--V 3.983990 12.210855 62 (A1')--V 4.530171 14.138233 63 (E')--V 4.548528 12.757261 64 (E')--V 4.548528 12.757261 Total kinetic energy from orbitals= 7.598703785849D+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: ClF3 Optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -98.99068 2 Cl 1 S Cor( 2S) 1.99985 -12.23368 3 Cl 1 S Val( 3S) 1.95323 -0.71506 4 Cl 1 S Ryd( 4S) 0.14611 0.35417 5 Cl 1 S Ryd( 5S) 0.00001 4.28142 6 Cl 1 px Cor( 2p) 1.99997 -7.41339 7 Cl 1 px Val( 3p) 0.65498 -0.17167 8 Cl 1 px Ryd( 4p) 0.01418 0.83597 9 Cl 1 py Cor( 2p) 1.99997 -7.41339 10 Cl 1 py Val( 3p) 0.65498 -0.17167 11 Cl 1 py Ryd( 4p) 0.01418 0.83597 12 Cl 1 pz Cor( 2p) 1.99998 -7.38515 13 Cl 1 pz Val( 3p) 1.98720 -0.35785 14 Cl 1 pz Ryd( 4p) 0.01795 0.39634 15 Cl 1 dxy Ryd( 3d) 0.04025 1.25563 16 Cl 1 dxz Ryd( 3d) 0.02074 0.89210 17 Cl 1 dyz Ryd( 3d) 0.02074 0.89210 18 Cl 1 dx2y2 Ryd( 3d) 0.04025 1.25563 19 Cl 1 dz2 Ryd( 3d) 0.09297 1.03544 20 F 2 S Cor( 1S) 1.99992 -24.50610 21 F 2 S Val( 2S) 1.87004 -1.34102 22 F 2 S Ryd( 3S) 0.00464 2.36817 23 F 2 S Ryd( 4S) 0.00051 2.90346 24 F 2 px Val( 2p) 1.84916 -0.49291 25 F 2 px Ryd( 3p) 0.00010 1.63083 26 F 2 py Val( 2p) 1.71574 -0.55983 27 F 2 py Ryd( 3p) 0.00131 2.41306 28 F 2 pz Val( 2p) 1.97808 -0.49313 29 F 2 pz Ryd( 3p) 0.00063 1.29840 30 F 2 dxy Ryd( 3d) 0.00669 1.98670 31 F 2 dxz Ryd( 3d) 0.00006 1.75028 32 F 2 dyz Ryd( 3d) 0.00571 1.97328 33 F 2 dx2y2 Ryd( 3d) 0.01053 2.00784 34 F 2 dz2 Ryd( 3d) 0.00437 1.84365 35 F 3 S Cor( 1S) 1.99992 -24.50610 36 F 3 S Val( 2S) 1.87004 -1.34102 37 F 3 S Ryd( 3S) 0.00464 2.36817 38 F 3 S Ryd( 4S) 0.00051 2.90346 39 F 3 px Val( 2p) 1.74909 -0.54310 40 F 3 px Ryd( 3p) 0.00101 2.21750 41 F 3 py Val( 2p) 1.81580 -0.50964 42 F 3 py Ryd( 3p) 0.00041 1.82638 43 F 3 pz Val( 2p) 1.97808 -0.49313 44 F 3 pz Ryd( 3p) 0.00063 1.29840 45 F 3 dxy Ryd( 3d) 0.00957 2.00256 46 F 3 dxz Ryd( 3d) 0.00429 1.91753 47 F 3 dyz Ryd( 3d) 0.00147 1.80603 48 F 3 dx2y2 Ryd( 3d) 0.00765 1.99199 49 F 3 dz2 Ryd( 3d) 0.00437 1.84365 50 F 4 S Cor( 1S) 1.99992 -24.50610 51 F 4 S Val( 2S) 1.87004 -1.34102 52 F 4 S Ryd( 3S) 0.00464 2.36817 53 F 4 S Ryd( 4S) 0.00051 2.90346 54 F 4 px Val( 2p) 1.74909 -0.54310 55 F 4 px Ryd( 3p) 0.00101 2.21750 56 F 4 py Val( 2p) 1.81580 -0.50964 57 F 4 py Ryd( 3p) 0.00041 1.82638 58 F 4 pz Val( 2p) 1.97808 -0.49313 59 F 4 pz Ryd( 3p) 0.00063 1.29840 60 F 4 dxy Ryd( 3d) 0.00957 2.00256 61 F 4 dxz Ryd( 3d) 0.00429 1.91753 62 F 4 dyz Ryd( 3d) 0.00147 1.80603 63 F 4 dx2y2 Ryd( 3d) 0.00765 1.99199 64 F 4 dz2 Ryd( 3d) 0.00437 1.84365 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.34246 9.99976 5.25039 0.40739 15.65754 F 2 -0.44749 1.99992 7.41301 0.03455 9.44749 F 3 -0.44749 1.99992 7.41301 0.03455 9.44749 F 4 -0.44749 1.99992 7.41301 0.03455 9.44749 ======================================================================= * Total * 0.00000 15.99954 27.48942 0.51104 44.00000 Natural Population -------------------------------------------------------- Core 15.99954 ( 99.9971% of 16) Valence 27.48942 ( 98.1765% of 28) Natural Minimal Basis 43.48896 ( 98.8385% of 44) Natural Rydberg Basis 0.51104 ( 1.1615% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.95)3p( 3.30)4S( 0.15)3d( 0.21)4p( 0.05) F 2 [core]2S( 1.87)2p( 5.54)3d( 0.03) F 3 [core]2S( 1.87)2p( 5.54)3d( 0.03) F 4 [core]2S( 1.87)2p( 5.54)3d( 0.03) 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 43.39534 0.60466 8 5 0 9 2 2 0.07 2(2) 1.90 43.39534 0.60466 8 5 0 9 2 2 0.07 3(1) 1.80 43.40239 0.59761 8 3 0 11 0 3 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99954 ( 99.997% of 16) Valence Lewis 27.40285 ( 97.867% of 28) ================== ============================ Total Lewis 43.40239 ( 98.642% of 44) ----------------------------------------------------- Valence non-Lewis 0.39953 ( 0.908% of 44) Rydberg non-Lewis 0.19808 ( 0.450% of 44) ================== ============================ Total non-Lewis 0.59761 ( 1.358% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97547) BD ( 1)Cl 1 - F 2 ( 19.96%) 0.4468*Cl 1 s( 23.62%)p 2.76( 65.27%)d 0.47( 11.11%) 0.0000 0.0002 -0.0484 0.4836 0.0013 0.0000 0.0000 0.0000 0.0000 -0.7996 0.1153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1180 0.3117 ( 80.04%) 0.8946* F 2 s( 31.54%)p 2.15( 67.70%)d 0.02( 0.76%) 0.0000 -0.5612 -0.0177 0.0102 0.0000 0.0000 0.8227 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0710 0.0507 2. (1.97547) BD ( 1)Cl 1 - F 3 ( 19.96%) 0.4468*Cl 1 s( 23.62%)p 2.76( 65.27%)d 0.47( 11.11%) 0.0000 -0.0002 0.0484 -0.4836 -0.0013 0.0000 0.6925 -0.0999 0.0000 -0.3998 0.0577 0.0000 0.0000 0.0000 -0.1022 0.0000 0.0000 0.0590 -0.3117 ( 80.04%) 0.8946* F 3 s( 31.54%)p 2.15( 67.70%)d 0.02( 0.76%) 0.0000 0.5612 0.0177 -0.0102 -0.7125 0.0087 0.4114 -0.0050 0.0000 0.0000 -0.0615 0.0000 0.0000 0.0355 -0.0507 3. (1.97547) BD ( 1)Cl 1 - F 4 ( 19.96%) 0.4468*Cl 1 s( 23.62%)p 2.76( 65.27%)d 0.47( 11.11%) 0.0000 0.0002 -0.0484 0.4836 0.0013 0.0000 0.6925 -0.0999 0.0000 0.3998 -0.0577 0.0000 0.0000 0.0000 -0.1022 0.0000 0.0000 -0.0590 0.3117 ( 80.04%) 0.8946* F 4 s( 31.54%)p 2.15( 67.70%)d 0.02( 0.76%) 0.0000 -0.5612 -0.0177 0.0102 -0.7125 0.0087 -0.4114 0.0050 0.0000 0.0000 -0.0615 0.0000 0.0000 -0.0355 0.0507 4. (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 5. (1.99985) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0001 -0.0003 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 -0.0002 6. (1.99997) 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 7. (1.99997) 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 8. (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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99992) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99992) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99992) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99521) LP ( 1)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 0.0001 0.9980 0.0635 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.98833) LP ( 2)Cl 1 s( 98.11%)p 0.00( 0.00%)d 0.02( 1.89%) 0.0000 0.0002 0.9904 0.0104 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 0.1375 14. (1.99257) LP ( 1) F 2 s( 68.44%)p 0.46( 31.48%)d 0.00( 0.08%) -0.0001 0.8272 -0.0115 0.0052 0.0000 0.0000 0.5610 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0248 0.0122 15. (1.98259) LP ( 2) F 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0050 0.0000 0.0000 -0.0475 0.0000 0.0000 16. (1.85581) LP ( 3) F 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0037 0.0000 0.0000 0.0000 0.0000 -0.0597 0.0000 0.0000 0.0000 0.0000 17. (1.99257) LP ( 1) F 3 s( 68.44%)p 0.46( 31.48%)d 0.00( 0.08%) -0.0001 0.8272 -0.0115 0.0052 0.4859 -0.0043 -0.2805 0.0025 0.0000 0.0000 0.0214 0.0000 0.0000 -0.0124 0.0122 18. (1.98259) LP ( 2) F 3 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0050 0.0000 -0.0411 0.0237 0.0000 0.0000 19. (1.85581) LP ( 3) F 3 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.4991 0.0018 0.8645 0.0032 0.0000 0.0000 -0.0299 0.0000 0.0000 -0.0517 0.0000 20. (1.99257) LP ( 1) F 4 s( 68.44%)p 0.46( 31.48%)d 0.00( 0.08%) -0.0001 0.8272 -0.0115 0.0052 -0.4859 0.0043 -0.2805 0.0025 0.0000 0.0000 -0.0214 0.0000 0.0000 -0.0124 0.0122 21. (1.98259) LP ( 2) F 4 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0050 0.0000 0.0411 0.0237 0.0000 0.0000 22. (1.85581) LP ( 3) F 4 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 -0.4991 -0.0018 0.8645 0.0032 0.0000 0.0000 0.0299 0.0000 0.0000 -0.0517 0.0000 23. (0.05649) RY*( 1)Cl 1 s( 0.00%)p 1.00( 14.49%)d 5.90( 85.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1845 0.3329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9247 0.0000 0.0000 0.0000 0.0000 24. (0.05649) RY*( 2)Cl 1 s( 0.00%)p 1.00( 14.49%)d 5.90( 85.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1845 0.3329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9247 0.0000 25. (0.02074) RY*( 3)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 0.0000 0.0000 1.0000 0.0000 0.0000 26. (0.02074) RY*( 4)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 0.0000 1.0000 0.0000 0.0000 0.0000 27. (0.00993) RY*( 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 0.0000 -0.0635 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00263) RY*( 6)Cl 1 s( 0.00%)p 1.00( 87.60%)d 0.14( 12.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0825 0.9323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3521 0.0000 29. (0.00263) RY*( 7)Cl 1 s( 0.00%)p 1.00( 87.60%)d 0.14( 12.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0825 0.9323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3521 0.0000 0.0000 0.0000 0.0000 30. (0.00166) RY*( 8)Cl 1 s( 31.59%)p 0.00( 0.00%)d 2.17( 68.41%) 0.0000 0.0000 0.1091 0.5442 -0.0885 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 -0.8271 31. (0.00000) RY*( 9)Cl 1 s( 99.44%)p 0.00( 0.00%)d 0.01( 0.56%) 32. (0.00630) RY*( 1) F 2 s( 57.92%)p 0.30( 17.64%)d 0.42( 24.45%) 0.0000 0.0111 0.7503 0.1270 0.0000 0.0000 -0.0287 -0.4190 0.0000 0.0000 0.0000 0.0000 0.0000 0.4915 0.0541 33. (0.00181) RY*( 2) F 2 s( 0.00%)p 1.00( 31.64%)d 2.16( 68.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0365 0.5614 0.0000 0.0000 0.8268 0.0000 0.0000 34. (0.00047) RY*( 3) F 2 s( 70.85%)p 0.13( 8.89%)d 0.29( 20.26%) 0.0000 0.0137 -0.5293 0.6543 0.0000 0.0000 -0.0615 -0.2917 0.0000 0.0000 0.0000 0.0000 0.0000 0.3561 0.2753 35. (0.00011) RY*( 4) F 2 s( 0.00%)p 1.00( 55.25%)d 0.81( 44.75%) 0.0000 0.0000 0.0000 0.0000 -0.0428 0.7421 0.0000 0.0000 0.0000 0.0000 -0.6690 0.0000 0.0000 0.0000 0.0000 36. (0.00010) RY*( 5) F 2 s( 4.50%)p 1.10( 4.95%)d20.12( 90.55%) 37. (0.00006) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00004) RY*( 7) F 2 s( 0.00%)p 1.00( 45.11%)d 1.22( 54.89%) 39. (0.00003) RY*( 8) F 2 s( 50.56%)p 0.02( 1.16%)d 0.95( 48.28%) 40. (0.00001) RY*( 9) F 2 s( 0.00%)p 1.00( 68.58%)d 0.46( 31.42%) 41. (0.00000) RY*(10) F 2 s( 16.18%)p 4.21( 68.19%)d 0.97( 15.63%) 42. (0.00630) RY*( 1) F 3 s( 57.92%)p 0.30( 17.64%)d 0.42( 24.45%) 0.0000 0.0111 0.7503 0.1270 -0.0248 -0.3629 0.0143 0.2095 0.0000 0.0000 0.4256 0.0000 0.0000 -0.2457 0.0541 43. (0.00181) RY*( 2) F 3 s( 0.00%)p 1.00( 31.64%)d 2.16( 68.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0365 0.5614 0.0000 0.7160 -0.4134 0.0000 0.0000 44. (0.00047) RY*( 3) F 3 s( 70.85%)p 0.13( 8.89%)d 0.29( 20.26%) 0.0000 0.0137 -0.5293 0.6543 -0.0532 -0.2526 0.0307 0.1459 0.0000 0.0000 0.3084 0.0000 0.0000 -0.1780 0.2753 45. (0.00011) RY*( 4) F 3 s( 0.05%)p99.99( 54.73%)d99.99( 45.23%) 0.0000 0.0012 0.0215 0.0011 0.0194 -0.3496 0.0379 -0.6506 0.0000 0.0000 0.3116 0.0000 0.0000 0.5885 0.0938 46. (0.00010) RY*( 5) F 3 s( 4.45%)p 1.23( 5.47%)d20.22( 90.07%) 0.0000 0.0118 0.2104 0.0106 -0.0201 0.2286 0.0066 -0.0447 0.0000 0.0000 -0.2406 0.0000 0.0000 0.0602 0.9161 47. (0.00006) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00004) RY*( 7) F 3 s( 0.00%)p 1.00( 45.11%)d 1.22( 54.89%) 49. (0.00003) RY*( 8) F 3 s( 50.56%)p 0.02( 1.16%)d 0.95( 48.28%) 50. (0.00001) RY*( 9) F 3 s( 0.00%)p 1.00( 68.58%)d 0.46( 31.42%) 51. (0.00000) RY*(10) F 3 s( 16.18%)p 4.21( 68.19%)d 0.97( 15.63%) 52. (0.00630) RY*( 1) F 4 s( 57.92%)p 0.30( 17.64%)d 0.42( 24.45%) 0.0000 0.0111 0.7503 0.1270 0.0248 0.3629 0.0143 0.2095 0.0000 0.0000 -0.4256 0.0000 0.0000 -0.2457 0.0541 53. (0.00181) RY*( 2) F 4 s( 0.00%)p 1.00( 31.64%)d 2.16( 68.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0365 -0.5614 0.0000 0.7160 0.4134 0.0000 0.0000 54. (0.00047) RY*( 3) F 4 s( 70.85%)p 0.13( 8.89%)d 0.29( 20.26%) 0.0000 0.0137 -0.5293 0.6543 0.0532 0.2526 0.0307 0.1459 0.0000 0.0000 -0.3084 0.0000 0.0000 -0.1780 0.2753 55. (0.00011) RY*( 4) F 4 s( 0.05%)p99.99( 54.73%)d99.99( 45.23%) 0.0000 0.0012 0.0215 0.0011 -0.0194 0.3496 0.0379 -0.6506 0.0000 0.0000 -0.3116 0.0000 0.0000 0.5885 0.0938 56. (0.00010) RY*( 5) F 4 s( 4.45%)p 1.23( 5.47%)d20.22( 90.07%) 0.0000 0.0118 0.2104 0.0106 0.0201 -0.2286 0.0066 -0.0447 0.0000 0.0000 0.2406 0.0000 0.0000 0.0602 0.9161 57. (0.00006) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00004) RY*( 7) F 4 s( 0.00%)p 1.00( 45.11%)d 1.22( 54.89%) 59. (0.00003) RY*( 8) F 4 s( 50.56%)p 0.02( 1.16%)d 0.95( 48.28%) 60. (0.00001) RY*( 9) F 4 s( 0.00%)p 1.00( 68.58%)d 0.46( 31.42%) 61. (0.00000) RY*(10) F 4 s( 16.18%)p 4.21( 68.19%)d 0.97( 15.63%) 62. (0.13318) BD*( 1)Cl 1 - F 2 ( 80.04%) 0.8946*Cl 1 s( 23.62%)p 2.76( 65.27%)d 0.47( 11.11%) 0.0000 0.0002 -0.0484 0.4836 0.0013 0.0000 0.0000 0.0000 0.0000 -0.7996 0.1153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1180 0.3117 ( 19.96%) -0.4468* F 2 s( 31.54%)p 2.15( 67.70%)d 0.02( 0.76%) 0.0000 -0.5612 -0.0177 0.0102 0.0000 0.0000 0.8227 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0710 0.0507 63. (0.13318) BD*( 1)Cl 1 - F 3 ( 80.04%) 0.8946*Cl 1 s( 23.62%)p 2.76( 65.27%)d 0.47( 11.11%) 0.0000 -0.0002 0.0484 -0.4836 -0.0013 0.0000 0.6925 -0.0999 0.0000 -0.3998 0.0577 0.0000 0.0000 0.0000 -0.1022 0.0000 0.0000 0.0590 -0.3117 ( 19.96%) -0.4468* F 3 s( 31.54%)p 2.15( 67.70%)d 0.02( 0.76%) 0.0000 0.5612 0.0177 -0.0102 -0.7125 0.0087 0.4114 -0.0050 0.0000 0.0000 -0.0615 0.0000 0.0000 0.0355 -0.0507 64. (0.13318) BD*( 1)Cl 1 - F 4 ( 80.04%) 0.8946*Cl 1 s( 23.62%)p 2.76( 65.27%)d 0.47( 11.11%) 0.0000 0.0002 -0.0484 0.4836 0.0013 0.0000 0.6925 -0.0999 0.0000 0.3998 -0.0577 0.0000 0.0000 0.0000 -0.1022 0.0000 0.0000 -0.0590 0.3117 ( 19.96%) -0.4468* F 4 s( 31.54%)p 2.15( 67.70%)d 0.02( 0.76%) 0.0000 -0.5612 -0.0177 0.0102 -0.7125 0.0087 -0.4114 0.0050 0.0000 0.0000 -0.0615 0.0000 0.0000 -0.0355 0.0507 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 2. BD ( 1)Cl 1 - F 3 90.0 330.0 90.0 150.0 180.0 -- -- -- 3. BD ( 1)Cl 1 - F 4 90.0 210.0 90.0 30.0 180.0 -- -- -- 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 1) F 2 -- -- 90.0 90.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 1) F 3 -- -- 90.0 330.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 20. LP ( 1) F 4 -- -- 90.0 210.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 330.0 90.0 150.0 180.0 -- -- -- 64. BD*( 1)Cl 1 - F 4 90.0 210.0 90.0 30.0 180.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 42. RY*( 1) F 3 1.52 3.10 0.062 1. BD ( 1)Cl 1 - F 2 / 52. RY*( 1) F 4 1.52 3.10 0.062 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 14.81 1.61 0.142 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 14.81 1.61 0.142 2. BD ( 1)Cl 1 - F 3 / 32. RY*( 1) F 2 1.52 3.10 0.062 2. BD ( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 1.52 3.10 0.062 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 14.81 1.61 0.142 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 14.81 1.61 0.142 3. BD ( 1)Cl 1 - F 4 / 32. RY*( 1) F 2 1.52 3.10 0.062 3. BD ( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 1.52 3.10 0.062 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 14.81 1.61 0.142 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 14.81 1.61 0.142 5. CR ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 0.71 12.68 0.088 5. CR ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 0.71 12.68 0.088 5. CR ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 0.71 12.68 0.088 9. CR ( 1) F 2 / 24. RY*( 2)Cl 1 0.95 25.62 0.142 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.91 24.95 0.202 9. CR ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.91 24.95 0.202 10. CR ( 1) F 3 / 23. RY*( 1)Cl 1 0.72 25.62 0.123 10. CR ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.91 24.95 0.202 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.91 24.95 0.202 11. CR ( 1) F 4 / 23. RY*( 1)Cl 1 0.72 25.62 0.123 11. CR ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 1.91 24.95 0.202 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.91 24.95 0.202 12. LP ( 1)Cl 1 / 33. RY*( 2) F 2 1.80 1.92 0.052 12. LP ( 1)Cl 1 / 43. RY*( 2) F 3 1.80 1.92 0.052 12. LP ( 1)Cl 1 / 53. RY*( 2) F 4 1.80 1.92 0.052 13. LP ( 2)Cl 1 / 32. RY*( 1) F 2 3.89 2.64 0.091 13. LP ( 2)Cl 1 / 34. RY*( 3) F 2 0.95 3.98 0.055 13. LP ( 2)Cl 1 / 42. RY*( 1) F 3 3.89 2.64 0.091 13. LP ( 2)Cl 1 / 44. RY*( 3) F 3 0.95 3.98 0.055 13. LP ( 2)Cl 1 / 52. RY*( 1) F 4 3.89 2.64 0.091 13. LP ( 2)Cl 1 / 54. RY*( 3) F 4 0.95 3.98 0.055 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 3.14 1.16 0.056 13. LP ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 3.14 1.16 0.056 13. LP ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 3.14 1.16 0.056 14. LP ( 1) F 2 / 24. RY*( 2)Cl 1 0.77 2.18 0.037 14. LP ( 1) F 2 / 28. RY*( 6)Cl 1 1.88 1.92 0.054 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 4.35 1.51 0.075 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 4.35 1.51 0.075 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 12.07 1.39 0.116 15. LP ( 2) F 2 / 27. RY*( 5)Cl 1 1.89 0.89 0.037 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 10.24 1.61 0.117 16. LP ( 3) F 2 / 29. RY*( 7)Cl 1 1.84 1.34 0.046 16. LP ( 3) F 2 / 35. RY*( 4) F 2 0.52 2.57 0.034 16. LP ( 3) F 2 / 38. RY*( 7) F 2 0.77 2.04 0.037 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 21.03 0.94 0.126 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 21.03 0.94 0.126 17. LP ( 1) F 3 / 23. RY*( 1)Cl 1 0.58 2.18 0.032 17. LP ( 1) F 3 / 29. RY*( 7)Cl 1 1.41 1.92 0.046 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 4.35 1.51 0.075 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 4.35 1.51 0.075 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 3.02 1.39 0.058 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 9.05 1.39 0.100 18. LP ( 2) F 3 / 27. RY*( 5)Cl 1 1.89 0.89 0.037 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.56 1.61 0.059 19. LP ( 3) F 3 / 24. RY*( 2)Cl 1 7.68 1.61 0.102 19. LP ( 3) F 3 / 28. RY*( 6)Cl 1 1.38 1.34 0.040 19. LP ( 3) F 3 / 45. RY*( 4) F 3 0.51 2.57 0.034 19. LP ( 3) F 3 / 48. RY*( 7) F 3 0.77 2.04 0.037 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 21.03 0.94 0.126 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 21.03 0.94 0.126 20. LP ( 1) F 4 / 23. RY*( 1)Cl 1 0.58 2.18 0.032 20. LP ( 1) F 4 / 29. RY*( 7)Cl 1 1.41 1.92 0.046 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 4.35 1.51 0.075 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 4.35 1.51 0.075 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 3.02 1.39 0.058 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 9.05 1.39 0.100 21. LP ( 2) F 4 / 27. RY*( 5)Cl 1 1.89 0.89 0.037 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.56 1.61 0.059 22. LP ( 3) F 4 / 24. RY*( 2)Cl 1 7.68 1.61 0.102 22. LP ( 3) F 4 / 28. RY*( 6)Cl 1 1.38 1.34 0.040 22. LP ( 3) F 4 / 55. RY*( 4) F 4 0.51 2.57 0.034 22. LP ( 3) F 4 / 58. RY*( 7) F 4 0.77 2.04 0.037 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 21.03 0.94 0.126 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 21.03 0.94 0.126 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 30.17 0.67 0.411 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 3.40 0.54 0.148 62. BD*( 1)Cl 1 - F 2 / 34. RY*( 3) F 2 2.24 2.83 0.275 63. BD*( 1)Cl 1 - F 3 / 23. RY*( 1)Cl 1 22.63 0.67 0.356 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 7.54 0.67 0.206 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 3.40 0.54 0.148 63. BD*( 1)Cl 1 - F 3 / 44. RY*( 3) F 3 2.24 2.83 0.275 64. BD*( 1)Cl 1 - F 4 / 23. RY*( 1)Cl 1 22.63 0.67 0.356 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 7.54 0.67 0.206 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 3.40 0.54 0.148 64. BD*( 1)Cl 1 - F 4 / 54. RY*( 3) F 4 2.24 2.83 0.275 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.97547 -1.16393 63(g),64(g),42(v),52(v) 2. BD ( 1)Cl 1 - F 3 1.97547 -1.16393 62(g),64(g),32(v),52(v) 3. BD ( 1)Cl 1 - F 4 1.97547 -1.16393 62(g),63(g),32(v),42(v) 4. CR ( 1)Cl 1 2.00000 -98.99068 5. CR ( 2)Cl 1 1.99985 -12.23360 62(g),63(g),64(g) 6. CR ( 3)Cl 1 1.99997 -7.41337 7. CR ( 4)Cl 1 1.99997 -7.41337 8. CR ( 5)Cl 1 1.99998 -7.38512 9. CR ( 1) F 2 1.99992 -24.50657 63(v),64(v),24(v) 10. CR ( 1) F 3 1.99992 -24.50657 62(v),64(v),23(v) 11. CR ( 1) F 4 1.99992 -24.50657 62(v),63(v),23(v) 12. LP ( 1)Cl 1 1.99521 -0.35939 33(v),43(v),53(v) 13. LP ( 2)Cl 1 1.98833 -0.71131 32(v),42(v),52(v),62(g) 63(g),64(g),34(v),44(v) 54(v) 14. LP ( 1) F 2 1.99257 -1.06752 63(v),64(v),28(v),24(v) 15. LP ( 2) F 2 1.98259 -0.49619 25(v),27(v) 16. LP ( 3) F 2 1.85581 -0.49598 63(v),64(v),23(v),29(v) 38(g),35(g) 17. LP ( 1) F 3 1.99257 -1.06752 62(v),64(v),29(v),23(v) 18. LP ( 2) F 3 1.98259 -0.49619 26(v),25(v),27(v) 19. LP ( 3) F 3 1.85581 -0.49598 62(v),64(v),24(v),23(v) 28(v),48(g),45(g) 20. LP ( 1) F 4 1.99257 -1.06752 62(v),63(v),29(v),23(v) 21. LP ( 2) F 4 1.98259 -0.49619 26(v),25(v),27(v) 22. LP ( 3) F 4 1.85581 -0.49598 62(v),63(v),24(v),23(v) 28(v),58(g),55(g) 23. RY*( 1)Cl 1 0.05649 1.11494 24. RY*( 2)Cl 1 0.05649 1.11494 25. RY*( 3)Cl 1 0.02074 0.89210 26. RY*( 4)Cl 1 0.02074 0.89210 27. RY*( 5)Cl 1 0.00993 0.39785 28. RY*( 6)Cl 1 0.00263 0.84806 29. RY*( 7)Cl 1 0.00263 0.84806 30. RY*( 8)Cl 1 0.00166 0.99068 31. RY*( 9)Cl 1 0.00000 4.23665 32. RY*( 1) F 2 0.00630 1.93127 33. RY*( 2) F 2 0.00181 1.55719 34. RY*( 3) F 2 0.00047 3.27319 35. RY*( 4) F 2 0.00011 2.07663 36. RY*( 5) F 2 0.00010 1.85631 37. RY*( 6) F 2 0.00006 1.75028 38. RY*( 7) F 2 0.00004 1.54396 39. RY*( 8) F 2 0.00003 2.74180 40. RY*( 9) F 2 0.00001 1.71755 41. RY*( 10) F 2 0.00000 1.73522 42. RY*( 1) F 3 0.00630 1.93127 43. RY*( 2) F 3 0.00181 1.55719 44. RY*( 3) F 3 0.00047 3.27319 45. RY*( 4) F 3 0.00011 2.07435 46. RY*( 5) F 3 0.00010 1.85860 47. RY*( 6) F 3 0.00006 1.75028 48. RY*( 7) F 3 0.00004 1.54396 49. RY*( 8) F 3 0.00003 2.74180 50. RY*( 9) F 3 0.00001 1.71755 51. RY*( 10) F 3 0.00000 1.73522 52. RY*( 1) F 4 0.00630 1.93127 53. RY*( 2) F 4 0.00181 1.55719 54. RY*( 3) F 4 0.00047 3.27319 55. RY*( 4) F 4 0.00011 2.07435 56. RY*( 5) F 4 0.00010 1.85860 57. RY*( 6) F 4 0.00006 1.75028 58. RY*( 7) F 4 0.00004 1.54396 59. RY*( 8) F 4 0.00003 2.74180 60. RY*( 9) F 4 0.00001 1.71755 61. RY*( 10) F 4 0.00000 1.73522 62. BD*( 1)Cl 1 - F 2 0.13318 0.44737 63(g),64(g),24(g),30(g) 34(g) 63. BD*( 1)Cl 1 - F 3 0.13318 0.44737 62(g),64(g),23(g),24(g) 30(g),44(g) 64. BD*( 1)Cl 1 - F 4 0.13318 0.44737 63(g),62(g),23(g),24(g) 30(g),54(g) ------------------------------- Total Lewis 43.40239 ( 98.6418%) Valence non-Lewis 0.39953 ( 0.9080%) Rydberg non-Lewis 0.19808 ( 0.4502%) ------------------------------- Total unit 1 44.00000 (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 0.000000000 2 9 -0.561524522 0.324196333 0.000000000 3 9 0.000000001 -0.648392668 0.000000000 4 9 0.561524521 0.324196335 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.648392668 RMS 0.324196334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.648392668 RMS 0.424472640 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 2.12378 R2 0.00000 2.12378 R3 0.00000 0.00000 2.12378 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.05661 ITU= 0 Eigenvalues --- 0.05661 0.25000 0.25000 2.12378 2.12378 Eigenvalues --- 2.12378 RFO step: Lambda=-4.83699628D-01 EMin= 5.66109149D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.52D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 0.64839 0.00000 0.17321 0.17321 2.62985 R2 2.45664 0.64839 0.00000 0.17321 0.17321 2.62985 R3 2.45664 0.64839 0.00000 0.17321 0.17321 2.62985 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.648393 0.000450 NO RMS Force 0.424473 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-2.413444D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 -1.205210 0.695828 0.000000 3 9 0 0.000000 -1.391656 0.000000 4 9 0 1.205210 0.695828 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.391656 0.000000 3 F 1.391656 2.410419 0.000000 4 F 1.391656 2.410419 2.410419 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.391656 0.000000 3 9 0 1.205210 -0.695828 0.000000 4 9 0 -1.205210 -0.695828 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1568254 9.1568254 4.5784127 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 227.8823252036 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 64 RedAO= T EigKep= 5.92D-03 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\PESMITH_ClF3_optf_pop3.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') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A2") (A1') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) 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=3089966. 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) = -759.122350346 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0005 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 0.000000000 2 9 -0.357327805 0.206303304 0.000000000 3 9 0.000000001 -0.412606609 0.000000000 4 9 0.357327805 0.206303305 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.412606609 RMS 0.206303304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.412606609 RMS 0.270114431 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.72D-01 DEPred=-2.41D-01 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.13D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.86963 R2 -0.25416 1.86963 R3 -0.25416 -0.25416 1.86963 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.05661 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13093073 RMS(Int)= 0.09584795 Iteration 2 RMS(Cart)= 0.09584795 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.86D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62985 0.41261 0.34641 0.00000 0.34641 2.97626 R2 2.62985 0.41261 0.34641 0.00000 0.34641 2.97626 R3 2.62985 0.41261 0.34641 0.00000 0.34641 2.97626 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.412607 0.000450 NO RMS Force 0.270114 0.000300 NO Maximum Displacement 0.346410 0.001800 NO RMS Displacement 0.226779 0.001200 NO Predicted change in Energy=-1.837573D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 -1.363963 0.787484 0.000000 3 9 0 0.000000 -1.574969 0.000000 4 9 0 1.363963 0.787484 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.574969 0.000000 3 F 1.574969 2.727926 0.000000 4 F 1.574969 2.727926 2.727926 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.574969 0.000000 3 9 0 1.363963 -0.787484 0.000000 4 9 0 -1.363963 -0.787484 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1493255 7.1493255 3.5746627 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 201.3588446898 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 64 RedAO= T EigKep= 8.29D-03 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\PESMITH_ClF3_optf_pop3.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') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A2") (A1') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) 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=3089966. 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) = -759.385422446 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0030 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 0.000000000 2 9 -0.110421722 0.063752011 0.000000000 3 9 0.000000000 -0.127504022 0.000000000 4 9 0.110421722 0.063752011 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.127504022 RMS 0.063752011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.127504022 RMS 0.083470976 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.69020 R2 -0.43359 1.69020 R3 -0.43359 -0.43359 1.69020 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.05661 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.702 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.16971. Iteration 1 RMS(Cart)= 0.13093073 RMS(Int)= 0.13433474 Iteration 2 RMS(Cart)= 0.13093073 RMS(Int)= 0.00340401 Iteration 3 RMS(Cart)= 0.00340401 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.12D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97626 0.12750 0.40520 0.00000 0.40520 3.38146 R2 2.97626 0.12750 0.40520 0.00000 0.40520 3.38146 R3 2.97626 0.12750 0.40520 0.00000 0.40520 3.38146 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.127504 0.000450 NO RMS Force 0.083471 0.000300 NO Maximum Displacement 0.405200 0.001800 NO RMS Displacement 0.265265 0.001200 NO Predicted change in Energy=-4.769983D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 -1.549658 0.894695 0.000000 3 9 0 0.000000 -1.789391 0.000000 4 9 0 1.549658 0.894695 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.789391 0.000000 3 F 1.789391 3.099316 0.000000 4 F 1.789391 3.099316 3.099316 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.789391 0.000000 3 9 0 1.549658 -0.894695 0.000000 4 9 0 -1.549658 -0.894695 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5385788 5.5385788 2.7692894 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 177.2300448125 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 64 RedAO= T EigKep= 1.13D-02 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\PESMITH_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) 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=3089966. 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) = -759.440294437 A.U. after 13 cycles NFock= 13 Conv=0.85D-09 -V/T= 2.0045 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 0.000000000 2 9 0.010950289 -0.006322152 0.000000000 3 9 0.000000000 0.012644304 0.000000000 4 9 -0.010950289 -0.006322152 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012644304 RMS 0.006322152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012644304 RMS 0.008277640 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.53115 R2 -0.59264 1.53115 R3 -0.59264 -0.59264 1.53115 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.05661 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05661 0.25000 0.25000 0.34587 2.12378 Eigenvalues --- 2.12378 RFO step: Lambda= 0.00000000D+00 EMin= 5.66109149D-02 Quartic linear search produced a step of -0.15479. Iteration 1 RMS(Cart)= 0.04106017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.77D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38146 -0.01264 -0.06272 0.00000 -0.06272 3.31874 R2 3.38146 -0.01264 -0.06272 0.00000 -0.06272 3.31874 R3 3.38146 -0.01264 -0.06272 0.00000 -0.06272 3.31874 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012644 0.000450 NO RMS Force 0.008278 0.000300 NO Maximum Displacement 0.062720 0.001800 NO RMS Displacement 0.041060 0.001200 NO Predicted change in Energy=-3.382382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 -1.520914 0.878100 0.000000 3 9 0 0.000000 -1.756201 0.000000 4 9 0 1.520914 0.878100 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.756201 0.000000 3 F 1.756201 3.041829 0.000000 4 F 1.756201 3.041829 3.041829 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.756201 0.000000 3 9 0 1.520914 -0.878100 0.000000 4 9 0 -1.520914 -0.878100 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7499029 5.7499029 2.8749515 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 180.5794944324 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 64 RedAO= T EigKep= 1.08D-02 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\PESMITH_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) 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=3089966. 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) = -759.441495203 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 0.000000000 2 9 -0.000244394 0.000141101 0.000000000 3 9 0.000000000 -0.000282202 0.000000000 4 9 0.000244394 0.000141101 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282202 RMS 0.000141101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282202 RMS 0.000184744 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.20D-03 DEPred=-3.38D-04 R= 3.55D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2590D-01 Trust test= 3.55D+00 RLast= 1.09D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.48456 R2 -0.63923 1.48456 R3 -0.63923 -0.63923 1.48456 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.05661 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05661 0.20610 0.25000 0.25000 2.12378 Eigenvalues --- 2.12378 RFO step: Lambda= 0.00000000D+00 EMin= 5.66109149D-02 Quartic linear search produced a step of -0.01998. Iteration 1 RMS(Cart)= 0.00082044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.50D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31874 0.00028 0.00125 0.00000 0.00125 3.31999 R2 3.31874 0.00028 0.00125 0.00000 0.00125 3.31999 R3 3.31874 0.00028 0.00125 0.00000 0.00125 3.31999 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000185 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-5.754527D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7562 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.7562 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.7562 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -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 0.000000 2 9 0 -1.520914 0.878100 0.000000 3 9 0 0.000000 -1.756201 0.000000 4 9 0 1.520914 0.878100 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.756201 0.000000 3 F 1.756201 3.041829 0.000000 4 F 1.756201 3.041829 3.041829 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.756201 0.000000 3 9 0 1.520914 -0.878100 0.000000 4 9 0 -1.520914 -0.878100 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7499029 5.7499029 2.8749515 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") Virtual (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.78991 -24.72842 -24.72842 -24.72841 -9.68410 Alpha occ. eigenvalues -- -7.44959 -7.44959 -7.42918 -1.22410 -1.18487 Alpha occ. eigenvalues -- -1.18487 -0.90187 -0.58252 -0.58252 -0.51571 Alpha occ. eigenvalues -- -0.43883 -0.43883 -0.42745 -0.42745 -0.41927 Alpha occ. eigenvalues -- -0.35750 -0.34670 Alpha virt. eigenvalues -- -0.14989 -0.14989 0.28937 0.35826 0.35826 Alpha virt. eigenvalues -- 0.38550 0.65114 0.65114 0.71975 0.71975 Alpha virt. eigenvalues -- 0.74903 1.07911 1.07911 1.08870 1.16978 Alpha virt. eigenvalues -- 1.20587 1.20587 1.26329 1.26329 1.27775 Alpha virt. eigenvalues -- 1.60791 1.60791 1.62930 1.76736 1.81776 Alpha virt. eigenvalues -- 1.81776 1.82055 1.82117 1.82117 1.82215 Alpha virt. eigenvalues -- 1.86125 1.87833 1.87833 1.98570 1.98570 Alpha virt. eigenvalues -- 2.18007 2.34246 2.34246 3.76733 3.77656 Alpha virt. eigenvalues -- 3.77656 4.22841 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A1')--O Eigenvalues -- -101.78991 -24.72842 -24.72842 -24.72841 -9.68410 1 1 Cl 1S 0.99601 0.00000 0.00000 -0.00001 -0.28481 2 2S 0.01514 0.00000 0.00000 0.00010 1.02279 3 2PX 0.00000 -0.00010 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00010 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02097 0.00000 0.00000 -0.00063 0.06989 7 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00152 0.00000 0.00000 -0.00138 -0.01096 11 4PX 0.00000 -0.00082 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00082 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00755 0.00000 -0.00017 0.00049 -0.01462 15 5YY 0.00755 0.00000 0.00017 0.00049 -0.01462 16 5ZZ 0.00756 0.00000 0.00000 0.00036 -0.01626 17 5XY 0.00000 -0.00019 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.00000 0.81079 0.57332 -0.00008 21 2S 0.00008 0.00000 0.01588 0.01120 -0.00016 22 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 23 2PY -0.00005 0.00000 -0.00030 -0.00020 -0.00012 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00014 0.00000 0.01256 0.00894 0.00124 26 3PX 0.00000 0.00017 0.00000 0.00000 0.00000 27 3PY -0.00005 0.00000 -0.00012 -0.00017 0.00096 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00006 0.00000 -0.00659 -0.00468 -0.00002 30 4YY 0.00001 0.00000 -0.00662 -0.00464 -0.00117 31 4ZZ 0.00005 0.00000 -0.00659 -0.00467 -0.00001 32 4XY 0.00000 -0.00007 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 0.70217 -0.40540 0.57332 -0.00008 36 2S 0.00008 0.01375 -0.00794 0.01120 -0.00016 37 2PX -0.00004 -0.00024 0.00011 -0.00018 -0.00010 38 2PY 0.00002 0.00011 -0.00011 0.00010 0.00006 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00014 0.01088 -0.00628 0.00894 0.00124 41 3PX -0.00004 -0.00005 0.00013 -0.00015 0.00083 42 3PY 0.00002 0.00013 0.00010 0.00009 -0.00048 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00002 -0.00575 0.00326 -0.00465 -0.00088 45 4YY 0.00004 -0.00569 0.00334 -0.00467 -0.00031 46 4ZZ 0.00005 -0.00571 0.00330 -0.00467 -0.00001 47 4XY 0.00002 0.00000 -0.00004 -0.00002 0.00058 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00001 -0.70217 -0.40540 0.57332 -0.00008 51 2S 0.00008 -0.01375 -0.00794 0.01120 -0.00016 52 2PX 0.00004 -0.00024 -0.00011 0.00018 0.00010 53 2PY 0.00002 -0.00011 -0.00011 0.00010 0.00006 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00014 -0.01088 -0.00628 0.00894 0.00124 56 3PX 0.00004 -0.00005 -0.00013 0.00015 -0.00083 57 3PY 0.00002 -0.00013 0.00010 0.00009 -0.00048 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00002 0.00575 0.00326 -0.00465 -0.00088 60 4YY 0.00004 0.00569 0.00334 -0.00467 -0.00031 61 4ZZ 0.00005 0.00571 0.00330 -0.00467 -0.00001 62 4XY -0.00002 0.00000 0.00004 0.00002 -0.00058 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A2")--O (A1')--O (E')--O Eigenvalues -- -7.44959 -7.44959 -7.42918 -1.22410 -1.18487 1 1 Cl 1S 0.00000 0.00000 0.00000 0.03626 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15998 0.00000 3 2PX 0.99078 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.99078 0.00000 0.00000 -0.05072 5 2PZ 0.00000 0.00000 0.99168 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.32521 0.00000 7 3PX 0.02961 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.02961 0.00000 0.00000 0.11206 9 3PZ 0.00000 0.00000 0.02639 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.06618 0.00000 11 4PX -0.00717 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00717 0.00000 0.00000 0.00687 13 4PZ 0.00000 0.00000 -0.00700 0.00000 0.00000 14 5XX 0.00000 -0.00099 0.00000 0.00813 -0.01995 15 5YY 0.00000 0.00099 0.00000 0.00813 0.01995 16 5ZZ 0.00000 0.00000 0.00000 -0.02243 0.00000 17 5XY -0.00115 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00006 0.00000 -0.11888 -0.18893 21 2S 0.00000 0.00032 0.00000 0.26176 0.41852 22 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00038 0.00000 -0.04175 -0.04509 24 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 25 3S 0.00000 0.00076 0.00000 0.25841 0.41997 26 3PX 0.00028 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00265 0.00000 -0.03149 -0.03599 28 3PZ 0.00000 0.00000 0.00035 0.00000 0.00000 29 4XX 0.00000 0.00049 0.00000 0.00218 0.00468 30 4YY 0.00000 -0.00224 0.00000 0.01606 0.02094 31 4ZZ 0.00000 0.00048 0.00000 0.00063 0.00298 32 4XY 0.00037 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00033 0.00000 0.00000 35 3 F 1S -0.00005 0.00003 0.00000 -0.11888 0.09447 36 2S 0.00028 -0.00016 0.00000 0.26176 -0.20926 37 2PX -0.00029 0.00015 0.00000 -0.03616 0.02036 38 2PY 0.00015 -0.00011 0.00000 0.02088 -0.00982 39 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 40 3S 0.00066 -0.00038 0.00000 0.25841 -0.20998 41 3PX 0.00206 -0.00103 0.00000 -0.02727 0.01610 42 3PY -0.00103 0.00087 0.00000 0.01574 -0.00810 43 3PZ 0.00000 0.00000 0.00035 0.00000 0.00000 44 4XX -0.00121 0.00102 0.00000 0.01259 -0.00855 45 4YY -0.00030 -0.00015 0.00000 0.00565 -0.00425 46 4ZZ 0.00042 -0.00024 0.00000 0.00063 -0.00149 47 4XY 0.00128 -0.00052 0.00000 -0.00694 0.00399 48 4XZ 0.00000 0.00000 0.00028 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00016 0.00000 0.00000 50 4 F 1S 0.00005 0.00003 0.00000 -0.11888 0.09447 51 2S -0.00028 -0.00016 0.00000 0.26176 -0.20926 52 2PX -0.00029 -0.00015 0.00000 0.03616 -0.02036 53 2PY -0.00015 -0.00011 0.00000 0.02088 -0.00982 54 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 55 3S -0.00066 -0.00038 0.00000 0.25841 -0.20998 56 3PX 0.00206 0.00103 0.00000 0.02727 -0.01610 57 3PY 0.00103 0.00087 0.00000 0.01574 -0.00810 58 3PZ 0.00000 0.00000 0.00035 0.00000 0.00000 59 4XX 0.00121 0.00102 0.00000 0.01259 -0.00855 60 4YY 0.00030 -0.00015 0.00000 0.00565 -0.00425 61 4ZZ -0.00042 -0.00024 0.00000 0.00063 -0.00149 62 4XY 0.00128 0.00052 0.00000 0.00694 -0.00399 63 4XZ 0.00000 0.00000 -0.00028 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00016 0.00000 0.00000 11 12 13 14 15 (E')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -1.18487 -0.90187 -0.58252 -0.58252 -0.51571 1 1 Cl 1S 0.00000 0.07841 0.00000 0.00000 0.00000 2 2S 0.00000 -0.34395 0.00000 0.00000 0.00000 3 2PX -0.05072 0.00000 0.00000 -0.20151 0.00000 4 2PY 0.00000 0.00000 -0.20151 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.22243 6 3S 0.00000 0.76816 0.00000 0.00000 0.00000 7 3PX 0.11206 0.00000 0.00000 0.51943 0.00000 8 3PY 0.00000 0.00000 0.51943 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.57790 10 4S 0.00000 0.21013 0.00000 0.00000 0.00000 11 4PX 0.00687 0.00000 0.00000 0.13139 0.00000 12 4PY 0.00000 0.00000 0.13139 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.24815 14 5XX 0.00000 -0.00781 -0.01974 0.00000 0.00000 15 5YY 0.00000 -0.00781 0.01974 0.00000 0.00000 16 5ZZ 0.00000 -0.01422 0.00000 0.00000 0.00000 17 5XY -0.02304 0.00000 0.00000 -0.02279 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.07380 0.05163 0.00000 0.00000 21 2S 0.00000 -0.16103 -0.09793 0.00000 0.00000 22 2PX 0.00193 0.00000 0.00000 0.10529 0.00000 23 2PY 0.00000 -0.08232 -0.36209 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.22902 25 3S 0.00000 -0.20769 -0.20651 0.00000 0.00000 26 3PX 0.00120 0.00000 0.00000 0.07170 0.00000 27 3PY 0.00000 -0.04314 -0.22976 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.15051 29 4XX 0.00000 -0.00050 0.00503 0.00000 0.00000 30 4YY 0.00000 0.00757 0.03057 0.00000 0.00000 31 4ZZ 0.00000 -0.00013 0.00489 0.00000 0.00000 32 4XY -0.00018 0.00000 0.00000 -0.00791 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01176 35 3 F 1S -0.16362 0.07380 -0.02581 0.04471 0.00000 36 2S 0.36245 -0.16103 0.04897 -0.08481 0.00000 37 2PX -0.03333 -0.07129 0.20238 -0.24525 0.00000 38 2PY 0.02036 0.04116 -0.01155 0.20238 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.22902 40 3S 0.36370 -0.20769 0.10326 -0.17884 0.00000 41 3PX -0.02669 -0.03736 0.13053 -0.15439 0.00000 42 3PY 0.01610 0.02157 -0.00366 0.13053 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.15051 44 4XX 0.01454 0.00555 -0.01723 0.01798 0.00000 45 4YY 0.00764 0.00152 -0.00057 0.01285 0.00000 46 4ZZ 0.00258 -0.00013 -0.00244 0.00423 0.00000 47 4XY -0.00709 -0.00404 0.00296 -0.01304 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01019 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00588 50 4 F 1S 0.16362 0.07380 -0.02581 -0.04471 0.00000 51 2S -0.36245 -0.16103 0.04897 0.08481 0.00000 52 2PX -0.03333 0.07129 -0.20238 -0.24525 0.00000 53 2PY -0.02036 0.04116 -0.01155 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0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 -0.04160 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00045 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00039 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.56199 52 2PX 0.00000 0.68850 53 2PY 0.00000 0.00000 0.77493 54 2PZ 0.00000 0.00000 0.00000 0.89902 55 3S 0.44964 0.00000 0.00000 0.00000 0.68409 56 3PX 0.00000 0.24547 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.27401 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.31976 0.00000 59 4XX 0.00660 0.00000 0.00000 0.00000 0.00518 60 4YY 0.00376 0.00000 0.00000 0.00000 0.00106 61 4ZZ 0.00122 0.00000 0.00000 0.00000 -0.00256 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.35432 57 3PY 0.00000 0.38953 58 3PZ 0.00000 0.00000 0.45619 59 4XX 0.00000 0.00000 0.00000 0.00315 60 4YY 0.00000 0.00000 0.00000 0.00030 0.00168 61 4ZZ 0.00000 0.00000 0.00000 0.00023 0.00029 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00091 62 4XY 0.00000 0.00109 63 4XZ 0.00000 0.00000 0.00069 64 4YZ 0.00000 0.00000 0.00000 0.00023 Gross orbital populations: 1 1 1 Cl 1S 1.99873 2 2S 1.99026 3 2PX 1.98698 4 2PY 1.98698 5 2PZ 1.99459 6 3S 1.70655 7 3PX 0.76087 8 3PY 0.76087 9 3PZ 1.52271 10 4S 0.37274 11 4PX 0.18481 12 4PY 0.18481 13 4PZ 0.49562 14 5XX 0.00187 15 5YY 0.00187 16 5ZZ -0.00285 17 5XY 0.03864 18 5XZ 0.01221 19 5YZ 0.01221 20 2 F 1S 1.99342 21 2S 0.96121 22 2PX 1.11759 23 2PY 0.89878 24 2PZ 1.21756 25 3S 0.99406 26 3PX 0.73606 27 3PY 0.59637 28 3PZ 0.76734 29 4XX 0.00574 30 4YY 0.03374 31 4ZZ 0.00282 32 4XY 0.00248 33 4XZ 0.00000 34 4YZ 0.00266 35 3 F 1S 1.99342 36 2S 0.96121 37 2PX 0.95348 38 2PY 1.06289 39 2PZ 1.21756 40 3S 0.99406 41 3PX 0.63130 42 3PY 0.70114 43 3PZ 0.76734 44 4XX 0.02594 45 4YY 0.01193 46 4ZZ 0.00282 47 4XY 0.00409 48 4XZ 0.00199 49 4YZ 0.00067 50 4 F 1S 1.99342 51 2S 0.96121 52 2PX 0.95348 53 2PY 1.06289 54 2PZ 1.21756 55 3S 0.99406 56 3PX 0.63130 57 3PY 0.70114 58 3PZ 0.76734 59 4XX 0.02594 60 4YY 0.01193 61 4ZZ 0.00282 62 4XY 0.00409 63 4XZ 0.00199 64 4YZ 0.00067 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.992385 0.006031 0.006031 0.006031 2 F 0.006031 9.323053 0.000378 0.000378 3 F 0.006031 0.000378 9.323053 0.000378 4 F 0.006031 0.000378 0.000378 9.323053 Mulliken charges: 1 1 Cl 0.989521 2 F -0.329840 3 F -0.329840 4 F -0.329840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.989521 2 F -0.329840 3 F -0.329840 4 F -0.329840 Electronic spatial extent (au): = 359.4725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9161 YY= -28.9161 ZZ= -25.6861 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0767 YY= -1.0767 ZZ= 2.1533 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.5513 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.5513 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.5961 YYYY= -154.5961 ZZZZ= -18.7384 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.5320 XXZZ= -28.2171 YYZZ= -28.2171 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.805794944324D+02 E-N=-2.167852394437D+03 KE= 7.561329746418D+02 Symmetry A1 KE= 5.487263782281D+02 Symmetry A2 KE= 6.396719697542D+00 Symmetry B1 KE= 1.414395351261D+02 Symmetry B2 KE= 5.957034159001D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -101.789913 136.910242 2 (E')--O -24.728416 37.085486 3 (E')--O -24.728416 37.085486 4 (A1')--O -24.728414 37.085655 5 (A1')--O -9.684103 21.570389 6 (E')--O -7.449593 20.544013 7 (E')--O -7.449593 20.544013 8 (A2")--O -7.429181 20.574896 9 (A1')--O -1.224096 3.498593 10 (E')--O -1.184873 3.822810 11 (E')--O -1.184873 3.822810 12 (A1')--O -0.901872 3.987930 13 (E')--O -0.582525 2.945407 14 (E')--O -0.582525 2.945407 15 (A2")--O -0.515713 2.499340 16 (E')--O -0.438828 3.063520 17 (E')--O -0.438828 3.063520 18 (E")--O -0.427453 3.198360 19 (E")--O -0.427453 3.198360 20 (A2')--O -0.419271 3.258532 21 (A1')--O -0.357505 3.849144 22 (A2")--O -0.346703 3.512575 23 (E')--V -0.149890 3.946148 24 (E')--V -0.149890 3.946148 25 (A1')--V 0.289374 1.837020 26 (E')--V 0.358256 2.470978 27 (E')--V 0.358256 2.470978 28 (A2")--V 0.385496 2.507875 29 (E")--V 0.651138 2.784659 30 (E")--V 0.651138 2.784659 31 (E')--V 0.719745 2.921672 32 (E')--V 0.719745 2.921672 33 (A1')--V 0.749028 2.880557 34 (E')--V 1.079112 3.586199 35 (E')--V 1.079112 3.586199 36 (A1')--V 1.088703 3.625531 37 (A2')--V 1.169782 4.659758 38 (E")--V 1.205869 4.447864 39 (E")--V 1.205869 4.447864 40 (E')--V 1.263295 4.361196 41 (E')--V 1.263295 4.361196 42 (A2")--V 1.277751 4.563279 43 (E')--V 1.607911 3.385475 44 (E')--V 1.607911 3.385475 45 (A1')--V 1.629304 3.375334 46 (A2')--V 1.767365 2.800960 47 (E")--V 1.817758 2.803697 48 (E")--V 1.817758 2.803697 49 (A1")--V 1.820545 2.800254 50 (E')--V 1.821171 2.802326 51 (E')--V 1.821171 2.802326 52 (A1')--V 1.822147 2.819966 53 (A2")--V 1.861252 2.967519 54 (E")--V 1.878333 3.004653 55 (E")--V 1.878333 3.004653 56 (E')--V 1.985699 3.394519 57 (E')--V 1.985699 3.394519 58 (A1')--V 2.180075 5.311617 59 (E')--V 2.342461 4.840060 60 (E')--V 2.342461 4.840060 61 (A1')--V 3.767327 11.043409 62 (E')--V 3.776564 11.100964 63 (E')--V 3.776564 11.100964 64 (A1')--V 4.228411 14.395698 Total kinetic energy from orbitals= 7.561329746418D+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: ClF3 Optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.99062 2 Cl 1 S Cor( 2S) 1.99999 -10.47356 3 Cl 1 S Val( 3S) 1.99902 -0.89839 4 Cl 1 S Ryd( 4S) 0.00726 0.55589 5 Cl 1 S Ryd( 5S) 0.00000 4.11535 6 Cl 1 px Cor( 2p) 1.99999 -7.44744 7 Cl 1 px Val( 3p) 0.87339 -0.37951 8 Cl 1 px Ryd( 4p) 0.00793 0.45038 9 Cl 1 py Cor( 2p) 1.99999 -7.44744 10 Cl 1 py Val( 3p) 0.87339 -0.37951 11 Cl 1 py Ryd( 4p) 0.00793 0.45038 12 Cl 1 pz Cor( 2p) 2.00000 -7.42816 13 Cl 1 pz Val( 3p) 1.99818 -0.44691 14 Cl 1 pz Ryd( 4p) 0.00183 0.38513 15 Cl 1 dxy Ryd( 3d) 0.01157 0.98550 16 Cl 1 dxz Ryd( 3d) 0.00431 0.76595 17 Cl 1 dyz Ryd( 3d) 0.00431 0.76595 18 Cl 1 dx2y2 Ryd( 3d) 0.01157 0.98550 19 Cl 1 dz2 Ryd( 3d) 0.01108 0.90584 20 F 2 S Cor( 1S) 1.99999 -24.58610 21 F 2 S Val( 2S) 1.96762 -1.27069 22 F 2 S Ryd( 3S) 0.00163 1.43062 23 F 2 S Ryd( 4S) 0.00008 3.48513 24 F 2 px Val( 2p) 1.88556 -0.41843 25 F 2 px Ryd( 3p) 0.00003 1.26410 26 F 2 py Val( 2p) 1.53928 -0.42112 27 F 2 py Ryd( 3p) 0.00063 1.50025 28 F 2 pz Val( 2p) 1.99588 -0.42085 29 F 2 pz Ryd( 3p) 0.00009 1.19878 30 F 2 dxy Ryd( 3d) 0.00149 1.84111 31 F 2 dxz Ryd( 3d) 0.00000 1.82089 32 F 2 dyz Ryd( 3d) 0.00116 1.82209 33 F 2 dx2y2 Ryd( 3d) 0.00193 1.96759 34 F 2 dz2 Ryd( 3d) 0.00072 1.87226 35 F 3 S Cor( 1S) 1.99999 -24.58610 36 F 3 S Val( 2S) 1.96762 -1.27069 37 F 3 S Ryd( 3S) 0.00163 1.43062 38 F 3 S Ryd( 4S) 0.00008 3.48513 39 F 3 px Val( 2p) 1.62585 -0.42045 40 F 3 px Ryd( 3p) 0.00048 1.44121 41 F 3 py Val( 2p) 1.79899 -0.41910 42 F 3 py Ryd( 3p) 0.00018 1.32314 43 F 3 pz Val( 2p) 1.99588 -0.42085 44 F 3 pz Ryd( 3p) 0.00009 1.19878 45 F 3 dxy Ryd( 3d) 0.00182 1.93597 46 F 3 dxz Ryd( 3d) 0.00087 1.82179 47 F 3 dyz Ryd( 3d) 0.00029 1.82119 48 F 3 dx2y2 Ryd( 3d) 0.00160 1.87273 49 F 3 dz2 Ryd( 3d) 0.00072 1.87226 50 F 4 S Cor( 1S) 1.99999 -24.58610 51 F 4 S Val( 2S) 1.96762 -1.27069 52 F 4 S Ryd( 3S) 0.00163 1.43062 53 F 4 S Ryd( 4S) 0.00008 3.48513 54 F 4 px Val( 2p) 1.62585 -0.42045 55 F 4 px Ryd( 3p) 0.00048 1.44121 56 F 4 py Val( 2p) 1.79899 -0.41910 57 F 4 py Ryd( 3p) 0.00018 1.32314 58 F 4 pz Val( 2p) 1.99588 -0.42085 59 F 4 pz Ryd( 3p) 0.00009 1.19878 60 F 4 dxy Ryd( 3d) 0.00182 1.93597 61 F 4 dxz Ryd( 3d) 0.00087 1.82179 62 F 4 dyz Ryd( 3d) 0.00029 1.82119 63 F 4 dx2y2 Ryd( 3d) 0.00160 1.87273 64 F 4 dz2 Ryd( 3d) 0.00072 1.87226 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.18828 9.99996 5.74398 0.06778 15.81172 F 2 -0.39609 1.99999 7.38834 0.00776 9.39609 F 3 -0.39609 1.99999 7.38834 0.00776 9.39609 F 4 -0.39609 1.99999 7.38834 0.00776 9.39609 ======================================================================= * Total * 0.00000 15.99993 27.90900 0.09107 44.00000 Natural Population -------------------------------------------------------- Core 15.99993 ( 99.9996% of 16) Valence 27.90900 ( 99.6750% of 28) Natural Minimal Basis 43.90893 ( 99.7930% of 44) Natural Rydberg Basis 0.09107 ( 0.2070% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 2.00)3p( 3.74)4S( 0.01)3d( 0.04)4p( 0.02) F 2 [core]2S( 1.97)2p( 5.42)3d( 0.01) F 3 [core]2S( 1.97)2p( 5.42)3d( 0.01) F 4 [core]2S( 1.97)2p( 5.42)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 42.78010 1.21990 8 2 0 12 4 2 0.70 2(2) 1.90 42.78010 1.21990 8 2 0 12 4 2 0.70 3(1) 1.80 43.22467 0.77533 8 3 0 11 0 3 0.13 4(2) 1.80 43.22467 0.77533 8 3 0 11 0 3 0.13 5(1) 1.70 43.22467 0.77533 8 3 0 11 0 3 0.13 6(2) 1.70 43.22467 0.77533 8 3 0 11 0 3 0.13 7(1) 1.60 43.22467 0.77533 8 3 0 11 0 3 0.13 8(2) 1.60 43.22467 0.77533 8 3 0 11 0 3 0.13 9(1) 1.50 42.17957 1.82043 8 0 0 14 0 2 0.70 10(2) 1.50 42.17957 1.82043 8 0 0 14 0 2 0.70 11(1) 1.80 43.22467 0.77533 8 3 0 11 0 3 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99993 (100.000% of 16) Valence Lewis 27.22474 ( 97.231% of 28) ================== ============================ Total Lewis 43.22467 ( 98.238% of 44) ----------------------------------------------------- Valence non-Lewis 0.71738 ( 1.630% of 44) Rydberg non-Lewis 0.05795 ( 0.132% of 44) ================== ============================ Total non-Lewis 0.77533 ( 1.762% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85870) BD ( 1)Cl 1 - F 2 ( 21.51%) 0.4638*Cl 1 s( 13.50%)p 4.92( 66.43%)d 1.49( 20.07%) 0.0000 0.0000 -0.0071 0.3673 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.8136 0.0483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 0.4454 ( 78.49%) 0.8859* F 2 s( 6.42%)p14.56( 93.42%)d 0.03( 0.17%) 0.0000 -0.2533 -0.0042 -0.0021 0.0000 0.0000 0.9665 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0348 0.0215 2. (1.85870) BD ( 1)Cl 1 - F 3 ( 21.51%) 0.4638*Cl 1 s( 13.50%)p 4.92( 66.43%)d 1.49( 20.07%) 0.0000 0.0000 -0.0071 0.3673 -0.0007 0.0000 -0.7046 0.0418 0.0000 0.4068 -0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 -0.0242 0.4454 ( 78.49%) 0.8859* F 3 s( 6.42%)p14.56( 93.42%)d 0.03( 0.17%) 0.0000 -0.2533 -0.0042 -0.0021 0.8370 0.0027 -0.4833 -0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 -0.0174 0.0215 3. (1.85870) BD ( 1)Cl 1 - F 4 ( 21.51%) 0.4638*Cl 1 s( 13.50%)p 4.92( 66.43%)d 1.49( 20.07%) 0.0000 0.0000 0.0071 -0.3673 0.0007 0.0000 -0.7046 0.0418 0.0000 -0.4068 0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 0.0242 -0.4454 ( 78.49%) 0.8859* F 4 s( 6.42%)p14.56( 93.42%)d 0.03( 0.17%) 0.0000 0.2533 0.0042 0.0021 0.8370 0.0027 0.4833 0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 0.0174 -0.0215 4. (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 5. (1.99999) CR ( 2)Cl 1 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 6. (1.99999) 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 7. (1.99999) 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 8. (2.00000) 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 9. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (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 11. (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 12. (1.99952) LP ( 1)Cl 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 0.0000 0.0000 0.9999 0.0002 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 0.0159 13. (1.99946) LP ( 2)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 0.0000 0.9997 0.0254 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99941) LP ( 1) F 2 s( 93.57%)p 0.07( 6.43%)d 0.00( 0.00%) 0.0000 0.9673 -0.0019 -0.0006 0.0000 0.0000 0.2536 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0021 15. (1.99684) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 0.0000 -0.0218 0.0000 0.0000 16. (1.88697) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0000 0.0000 0.0000 0.0000 17. (1.99941) LP ( 1) F 3 s( 93.57%)p 0.07( 6.43%)d 0.00( 0.00%) 0.0000 0.9673 -0.0019 -0.0006 0.2196 -0.0049 -0.1268 0.0028 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0007 -0.0021 18. (1.99684) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 -0.0188 0.0109 0.0000 0.0000 19. (1.88697) LP ( 3) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.4998 -0.0003 0.8657 -0.0005 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0237 0.0000 20. (1.99941) LP ( 1) F 4 s( 93.57%)p 0.07( 6.43%)d 0.00( 0.00%) 0.0000 0.9673 -0.0019 -0.0006 -0.2196 0.0049 -0.1268 0.0028 0.0000 0.0000 0.0012 0.0000 0.0000 0.0007 -0.0021 21. (1.99684) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 0.0188 0.0109 0.0000 0.0000 22. (1.88697) LP ( 3) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.4998 0.0003 0.8657 -0.0005 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0237 0.0000 23. (0.01968) RY*( 1)Cl 1 s( 0.00%)p 1.00( 38.28%)d 1.61( 61.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0831 0.6131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7856 0.0000 0.0000 0.0000 0.0000 24. (0.01968) RY*( 2)Cl 1 s( 0.00%)p 1.00( 38.28%)d 1.61( 61.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0831 0.6131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7856 0.0000 25. (0.00431) RY*( 3)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 0.0000 0.0000 1.0000 0.0000 0.0000 26. (0.00431) RY*( 4)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 0.0000 1.0000 0.0000 0.0000 0.0000 27. (0.00076) RY*( 5)Cl 1 s( 0.00%)p 1.00( 62.07%)d 0.61( 37.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.7878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6158 0.0000 0.0000 0.0000 0.0000 28. (0.00076) RY*( 6)Cl 1 s( 0.00%)p 1.00( 62.07%)d 0.61( 37.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.7878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6158 0.0000 29. (0.00054) RY*( 7)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 0.0000 -0.0254 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 30. (0.00005) RY*( 8)Cl 1 s( 61.72%)p 0.00( 0.00%)d 0.62( 38.28%) 31. (0.00000) RY*( 9)Cl 1 s( 97.81%)p 0.00( 0.00%)d 0.02( 2.19%) 32. (0.00206) RY*( 1) F 2 s( 73.87%)p 0.34( 25.03%)d 0.01( 1.10%) 0.0000 -0.0036 0.8591 -0.0254 0.0000 0.0000 0.0085 -0.5002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1024 -0.0230 33. (0.00021) RY*( 2) F 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0191 0.0000 0.0000 0.9996 0.0000 0.0000 34. (0.00013) RY*( 3) F 2 s( 41.22%)p 0.00( 0.11%)d 1.42( 58.67%) 0.0000 0.0094 0.1229 0.6301 0.0000 0.0000 -0.0271 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.7299 0.2322 35. (0.00011) RY*( 4) F 2 s( 0.00%)p 1.00( 27.11%)d 2.69( 72.89%) 0.0000 0.0000 0.0000 0.0000 0.0230 -0.5201 0.0000 0.0000 0.0000 0.0000 0.8538 0.0000 0.0000 0.0000 0.0000 36. (0.00007) RY*( 5) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 37. (0.00003) RY*( 6) F 2 s( 51.76%)p 0.36( 18.38%)d 0.58( 29.86%) 38. (0.00000) RY*( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 72.97%)d 0.37( 27.03%) 40. (0.00000) RY*( 9) F 2 s( 29.92%)p 1.76( 52.55%)d 0.59( 17.53%) 41. (0.00000) RY*(10) F 2 s( 3.25%)p 1.26( 4.09%)d28.55( 92.66%) 42. (0.00206) RY*( 1) F 3 s( 73.87%)p 0.34( 25.03%)d 0.01( 1.10%) 0.0000 -0.0036 0.8591 -0.0254 0.0074 -0.4332 -0.0043 0.2501 0.0000 0.0000 -0.0886 0.0000 0.0000 0.0512 -0.0230 43. (0.00021) RY*( 2) F 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0191 0.0000 0.8657 -0.4998 0.0000 0.0000 44. (0.00013) RY*( 3) F 3 s( 41.22%)p 0.00( 0.11%)d 1.42( 58.67%) 0.0000 0.0094 0.1229 0.6301 -0.0235 0.0160 0.0136 -0.0092 0.0000 0.0000 0.6321 0.0000 0.0000 -0.3650 0.2322 45. (0.00011) RY*( 4) F 3 s( 0.00%)p 1.00( 27.11%)d 2.69( 72.89%) 0.0000 0.0000 0.0000 0.0000 0.0115 -0.2601 0.0200 -0.4504 0.0000 0.0000 0.4269 0.0000 0.0000 0.7394 0.0000 46. (0.00007) RY*( 5) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00003) RY*( 6) F 3 s( 51.76%)p 0.36( 18.38%)d 0.58( 29.86%) 48. (0.00000) RY*( 7) F 3 s( 21.15%)p 2.85( 60.35%)d 0.87( 18.50%) 49. (0.00000) RY*( 8) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*( 9) F 3 s( 5.95%)p11.54( 68.72%)d 4.25( 25.32%) 51. (0.00000) RY*(10) F 3 s( 6.07%)p 0.09( 0.53%)d15.40( 93.40%) 52. (0.00206) RY*( 1) F 4 s( 73.87%)p 0.34( 25.03%)d 0.01( 1.10%) 0.0000 -0.0036 0.8591 -0.0254 -0.0074 0.4332 -0.0043 0.2501 0.0000 0.0000 0.0886 0.0000 0.0000 0.0512 -0.0230 53. (0.00021) RY*( 2) F 4 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0217 0.0191 0.0000 0.8657 0.4998 0.0000 0.0000 54. (0.00013) RY*( 3) F 4 s( 41.22%)p 0.00( 0.11%)d 1.42( 58.67%) 0.0000 0.0094 0.1229 0.6301 0.0235 -0.0160 0.0136 -0.0092 0.0000 0.0000 -0.6321 0.0000 0.0000 -0.3650 0.2322 55. (0.00011) RY*( 4) F 4 s( 0.00%)p 1.00( 27.11%)d 2.69( 72.89%) 0.0000 0.0000 0.0000 0.0000 -0.0115 0.2601 0.0200 -0.4504 0.0000 0.0000 -0.4269 0.0000 0.0000 0.7394 0.0000 56. (0.00007) RY*( 5) F 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 57. (0.00003) RY*( 6) F 4 s( 51.76%)p 0.36( 18.38%)d 0.58( 29.86%) 58. (0.00000) RY*( 7) F 4 s( 21.15%)p 2.85( 60.35%)d 0.87( 18.50%) 59. (0.00000) RY*( 8) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00000) RY*( 9) F 4 s( 5.95%)p11.54( 68.72%)d 4.25( 25.32%) 61. (0.00000) RY*(10) F 4 s( 6.07%)p 0.09( 0.53%)d15.40( 93.40%) 62. (0.23913) BD*( 1)Cl 1 - F 2 ( 78.49%) 0.8859*Cl 1 s( 13.50%)p 4.92( 66.43%)d 1.49( 20.07%) 0.0000 0.0000 -0.0071 0.3673 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.8136 0.0483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 0.4454 ( 21.51%) -0.4638* F 2 s( 6.42%)p14.56( 93.42%)d 0.03( 0.17%) 0.0000 -0.2533 -0.0042 -0.0021 0.0000 0.0000 0.9665 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0348 0.0215 63. (0.23913) BD*( 1)Cl 1 - F 3 ( 78.49%) 0.8859*Cl 1 s( 13.50%)p 4.92( 66.43%)d 1.49( 20.07%) 0.0000 0.0000 -0.0071 0.3673 -0.0007 0.0000 -0.7046 0.0418 0.0000 0.4068 -0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 -0.0242 0.4454 ( 21.51%) -0.4638* F 3 s( 6.42%)p14.56( 93.42%)d 0.03( 0.17%) 0.0000 -0.2533 -0.0042 -0.0021 0.8370 0.0027 -0.4833 -0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 -0.0174 0.0215 64. (0.23913) BD*( 1)Cl 1 - F 4 ( 78.49%) 0.8859*Cl 1 s( 13.50%)p 4.92( 66.43%)d 1.49( 20.07%) 0.0000 0.0000 0.0071 -0.3673 0.0007 0.0000 -0.7046 0.0418 0.0000 -0.4068 0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 0.0242 -0.4454 ( 21.51%) -0.4638* F 4 s( 6.42%)p14.56( 93.42%)d 0.03( 0.17%) 0.0000 0.2533 0.0042 0.0021 0.8370 0.0027 0.4833 0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 0.0174 -0.0215 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 2. BD ( 1)Cl 1 - F 3 90.0 330.0 90.0 150.0 180.0 -- -- -- 3. BD ( 1)Cl 1 - F 4 90.0 210.0 90.0 30.0 180.0 -- -- -- 13. LP ( 2)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 330.0 90.0 150.0 180.0 -- -- -- 64. BD*( 1)Cl 1 - F 4 90.0 210.0 90.0 30.0 180.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 1.78 1.65 0.050 1. BD ( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 0.78 2.55 0.041 1. BD ( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 1.46 2.55 0.056 1. BD ( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 1.46 2.55 0.056 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 5.00 0.60 0.050 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 53.45 0.60 0.163 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 53.45 0.60 0.163 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 1.78 1.65 0.050 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 1.46 2.55 0.056 2. BD ( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 0.78 2.55 0.041 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 1.46 2.55 0.056 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 53.45 0.60 0.163 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 5.00 0.60 0.050 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 53.45 0.60 0.163 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 1.78 1.65 0.050 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 1.46 2.55 0.056 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 1.46 2.55 0.056 3. BD ( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 0.78 2.55 0.041 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 53.45 0.60 0.163 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 53.45 0.60 0.163 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 5.00 0.60 0.050 12. LP ( 1)Cl 1 / 62. BD*( 1)Cl 1 - F 2 3.28 0.92 0.052 12. LP ( 1)Cl 1 / 63. BD*( 1)Cl 1 - F 3 3.28 0.92 0.052 12. LP ( 1)Cl 1 / 64. BD*( 1)Cl 1 - F 4 3.28 0.92 0.052 14. LP ( 1) F 2 / 28. RY*( 6)Cl 1 0.55 1.88 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 2.16 1.23 0.049 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 2.16 1.23 0.049 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.04 1.19 0.044 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.51 1.17 0.050 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 4.89 0.44 0.043 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 4.89 0.44 0.043 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 2.16 1.23 0.049 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 2.16 1.23 0.049 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 0.51 1.19 0.022 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 1.53 1.19 0.038 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 0.63 1.17 0.025 19. LP ( 3) F 3 / 24. RY*( 2)Cl 1 1.88 1.17 0.043 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.89 0.44 0.043 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 4.89 0.44 0.043 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 2.16 1.23 0.049 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 2.16 1.23 0.049 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 0.51 1.19 0.022 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 1.53 1.19 0.038 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 0.63 1.17 0.025 22. LP ( 3) F 4 / 24. RY*( 2)Cl 1 1.88 1.17 0.043 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.89 0.44 0.043 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 4.89 0.44 0.043 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 3.23 0.73 0.120 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.36 1.06 0.129 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 1.49 1.96 0.139 62. BD*( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 0.77 1.96 0.100 62. BD*( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.77 1.96 0.100 63. BD*( 1)Cl 1 - F 3 / 23. RY*( 1)Cl 1 2.42 0.73 0.104 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.81 0.73 0.060 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.36 1.06 0.129 63. BD*( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 0.77 1.96 0.100 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.49 1.96 0.139 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.77 1.96 0.100 64. BD*( 1)Cl 1 - F 4 / 23. RY*( 1)Cl 1 2.42 0.73 0.104 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.81 0.73 0.060 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.36 1.06 0.129 64. BD*( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 0.77 1.96 0.100 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.77 1.96 0.100 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.49 1.96 0.139 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.85870 -0.57329 63(g),64(g),62(g),30(g) 47(v),57(v),37(g) 2. BD ( 1)Cl 1 - F 3 1.85870 -0.57329 62(g),64(g),63(g),30(g) 37(v),57(v),47(g) 3. BD ( 1)Cl 1 - F 4 1.85870 -0.57329 62(g),63(g),64(g),30(g) 37(v),47(v),57(g) 4. CR ( 1)Cl 1 2.00000 -100.99062 5. CR ( 2)Cl 1 1.99999 -10.47356 6. CR ( 3)Cl 1 1.99999 -7.44744 7. CR ( 4)Cl 1 1.99999 -7.44744 8. CR ( 5)Cl 1 2.00000 -7.42816 9. CR ( 1) F 2 1.99999 -24.58612 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.58612 62(v),64(v) 11. CR ( 1) F 4 1.99999 -24.58612 62(v),63(v) 12. LP ( 1)Cl 1 1.99952 -0.89822 62(g),63(g),64(g) 13. LP ( 2)Cl 1 1.99946 -0.44753 14. LP ( 1) F 2 1.99941 -1.20675 63(v),64(v),28(v) 15. LP ( 2) F 2 1.99684 -0.42161 25(v) 16. LP ( 3) F 2 1.88697 -0.41911 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99941 -1.20675 62(v),64(v) 18. LP ( 2) F 3 1.99684 -0.42161 26(v),25(v) 19. LP ( 3) F 3 1.88697 -0.41911 62(v),64(v),24(v),23(v) 20. LP ( 1) F 4 1.99941 -1.20675 62(v),63(v) 21. LP ( 2) F 4 1.99684 -0.42161 26(v),25(v) 22. LP ( 3) F 4 1.88697 -0.41911 62(v),63(v),24(v),23(v) 23. RY*( 1)Cl 1 0.01968 0.75147 24. RY*( 2)Cl 1 0.01968 0.75147 25. RY*( 3)Cl 1 0.00431 0.76595 26. RY*( 4)Cl 1 0.00431 0.76595 27. RY*( 5)Cl 1 0.00076 0.67271 28. RY*( 6)Cl 1 0.00076 0.67271 29. RY*( 7)Cl 1 0.00054 0.38576 30. RY*( 8)Cl 1 0.00005 1.07784 31. RY*( 9)Cl 1 0.00000 3.95721 32. RY*( 1) F 2 0.00206 1.66890 33. RY*( 2) F 2 0.00021 1.82347 34. RY*( 3) F 2 0.00013 2.81537 35. RY*( 4) F 2 0.00011 1.74316 36. RY*( 5) F 2 0.00007 1.19817 37. RY*( 6) F 2 0.00003 1.97912 38. RY*( 7) F 2 0.00000 1.82089 39. RY*( 8) F 2 0.00000 1.36273 40. RY*( 9) F 2 0.00000 2.01507 41. RY*( 10) F 2 0.00000 1.77850 42. RY*( 1) F 3 0.00206 1.66890 43. RY*( 2) F 3 0.00021 1.82347 44. RY*( 3) F 3 0.00013 2.81537 45. RY*( 4) F 3 0.00011 1.74316 46. RY*( 5) F 3 0.00007 1.19817 47. RY*( 6) F 3 0.00003 1.97912 48. RY*( 7) F 3 0.00000 1.75355 49. RY*( 8) F 3 0.00000 1.82089 50. RY*( 9) F 3 0.00000 1.46890 51. RY*( 10) F 3 0.00000 1.93385 52. RY*( 1) F 4 0.00206 1.66890 53. RY*( 2) F 4 0.00021 1.82347 54. RY*( 3) F 4 0.00013 2.81537 55. RY*( 4) F 4 0.00011 1.74316 56. RY*( 5) F 4 0.00007 1.19817 57. RY*( 6) F 4 0.00003 1.97912 58. RY*( 7) F 4 0.00000 1.75355 59. RY*( 8) F 4 0.00000 1.82089 60. RY*( 9) F 4 0.00000 1.46890 61. RY*( 10) F 4 0.00000 1.93385 62. BD*( 1)Cl 1 - F 2 0.23913 0.02254 63(g),64(g),24(g),30(g) 37(g),47(v),57(v) 63. BD*( 1)Cl 1 - F 3 0.23913 0.02254 62(g),64(g),30(g),23(g) 47(g),37(v),57(v),24(g) 64. BD*( 1)Cl 1 - F 4 0.23913 0.02254 62(g),63(g),30(g),23(g) 57(g),37(v),47(v),24(g) ------------------------------- Total Lewis 43.22467 ( 98.2379%) Valence non-Lewis 0.71738 ( 1.6304%) Rydberg non-Lewis 0.05795 ( 0.1317%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|PES116|09- Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||ClF3 Optimisation||0,1|Cl,0.,0.,0.|F,-1.52 09144745,0.8781003774,0.|F,0.0000000033,-1.7562007606,0.|F,1.520914471 2,0.8781003832,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-759.441495 2|RMSD=9.696e-009|RMSF=1.411e-004|Dipole=0.,0.,0.|Quadrupole=-0.800473 3,-0.8004733,1.6009466,0.,0.,0.|PG=D03H [O(Cl1),3C2(F1)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 10:52:33 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\PESMITH_ClF3_optf_pop3.chk" ----------------- ClF3 Optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,0. F,0,-1.5209144745,0.8781003774,0. F,0,0.0000000033,-1.7562007606,0. F,0,1.5209144712,0.8781003832,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7562 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7562 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7562 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 -1.520914 0.878100 0.000000 3 9 0 0.000000 -1.756201 0.000000 4 9 0 1.520914 0.878100 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.756201 0.000000 3 F 1.756201 3.041829 0.000000 4 F 1.756201 3.041829 3.041829 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.756201 0.000000 3 9 0 1.520914 -0.878100 0.000000 4 9 0 -1.520914 -0.878100 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7499029 5.7499029 2.8749515 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 180.5794944324 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 64 RedAO= T EigKep= 1.08D-02 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\PESMITH_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") Virtual (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=3089966. 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) = -759.441495203 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 64 NOA= 22 NOB= 22 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=3056988. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.03D-14 1.11D-08 XBig12= 7.34D+01 6.92D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.03D-14 1.11D-08 XBig12= 2.34D+01 1.25D+00. 9 vectors produced by pass 2 Test12= 1.03D-14 1.11D-08 XBig12= 1.70D+00 7.09D-01. 9 vectors produced by pass 3 Test12= 1.03D-14 1.11D-08 XBig12= 1.37D-01 2.04D-01. 9 vectors produced by pass 4 Test12= 1.03D-14 1.11D-08 XBig12= 1.92D-03 1.14D-02. 8 vectors produced by pass 5 Test12= 1.03D-14 1.11D-08 XBig12= 3.30D-05 1.56D-03. 7 vectors produced by pass 6 Test12= 1.03D-14 1.11D-08 XBig12= 4.33D-08 5.30D-05. 3 vectors produced by pass 7 Test12= 1.03D-14 1.11D-08 XBig12= 2.79D-11 1.71D-06. 1 vectors produced by pass 8 Test12= 1.03D-14 1.11D-08 XBig12= 2.79D-14 5.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.84D-16 Solved reduced A of dimension 64 with 9 vectors. Isotropic polarizability for W= 0.000000 24.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") Virtual (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.78991 -24.72842 -24.72842 -24.72841 -9.68410 Alpha occ. eigenvalues -- -7.44959 -7.44959 -7.42918 -1.22410 -1.18487 Alpha occ. eigenvalues -- -1.18487 -0.90187 -0.58252 -0.58252 -0.51571 Alpha occ. eigenvalues -- -0.43883 -0.43883 -0.42745 -0.42745 -0.41927 Alpha occ. eigenvalues -- -0.35750 -0.34670 Alpha virt. eigenvalues -- -0.14989 -0.14989 0.28937 0.35826 0.35826 Alpha virt. eigenvalues -- 0.38550 0.65114 0.65114 0.71975 0.71975 Alpha virt. eigenvalues -- 0.74903 1.07911 1.07911 1.08870 1.16978 Alpha virt. eigenvalues -- 1.20587 1.20587 1.26329 1.26329 1.27775 Alpha virt. eigenvalues -- 1.60791 1.60791 1.62930 1.76736 1.81776 Alpha virt. eigenvalues -- 1.81776 1.82055 1.82117 1.82117 1.82215 Alpha virt. eigenvalues -- 1.86125 1.87833 1.87833 1.98570 1.98570 Alpha virt. eigenvalues -- 2.18007 2.34246 2.34246 3.76733 3.77656 Alpha virt. eigenvalues -- 3.77656 4.22841 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A1')--O Eigenvalues -- -101.78991 -24.72842 -24.72842 -24.72841 -9.68410 1 1 Cl 1S 0.99601 0.00000 0.00000 -0.00001 -0.28481 2 2S 0.01514 0.00000 0.00000 0.00010 1.02279 3 2PX 0.00000 0.00000 -0.00010 0.00000 0.00000 4 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02097 0.00000 0.00000 -0.00063 0.06989 7 3PX 0.00000 0.00000 0.00018 0.00000 0.00000 8 3PY 0.00000 0.00018 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00152 0.00000 0.00000 -0.00138 -0.01096 11 4PX 0.00000 0.00000 -0.00082 0.00000 0.00000 12 4PY 0.00000 -0.00082 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00755 -0.00017 0.00000 0.00049 -0.01462 15 5YY 0.00755 0.00017 0.00000 0.00049 -0.01462 16 5ZZ 0.00756 0.00000 0.00000 0.00036 -0.01626 17 5XY 0.00000 0.00000 -0.00019 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.81079 0.00000 0.57332 -0.00008 21 2S 0.00008 0.01588 0.00000 0.01120 -0.00016 22 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 23 2PY -0.00005 -0.00030 0.00000 -0.00020 -0.00012 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00014 0.01256 0.00000 0.00894 0.00124 26 3PX 0.00000 0.00000 0.00017 0.00000 0.00000 27 3PY -0.00005 -0.00012 0.00000 -0.00017 0.00096 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00006 -0.00659 0.00000 -0.00468 -0.00002 30 4YY 0.00001 -0.00662 0.00000 -0.00464 -0.00117 31 4ZZ 0.00005 -0.00659 0.00000 -0.00467 -0.00001 32 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 -0.40540 0.70217 0.57332 -0.00008 36 2S 0.00008 -0.00794 0.01375 0.01120 -0.00016 37 2PX -0.00004 0.00011 -0.00024 -0.00018 -0.00010 38 2PY 0.00002 -0.00011 0.00011 0.00010 0.00006 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00014 -0.00628 0.01088 0.00894 0.00124 41 3PX 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0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 -0.04160 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00045 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00039 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.56199 52 2PX 0.00000 0.68850 53 2PY 0.00000 0.00000 0.77493 54 2PZ 0.00000 0.00000 0.00000 0.89902 55 3S 0.44964 0.00000 0.00000 0.00000 0.68409 56 3PX 0.00000 0.24547 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.27401 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.31976 0.00000 59 4XX 0.00660 0.00000 0.00000 0.00000 0.00518 60 4YY 0.00376 0.00000 0.00000 0.00000 0.00106 61 4ZZ 0.00122 0.00000 0.00000 0.00000 -0.00256 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.35432 57 3PY 0.00000 0.38953 58 3PZ 0.00000 0.00000 0.45619 59 4XX 0.00000 0.00000 0.00000 0.00315 60 4YY 0.00000 0.00000 0.00000 0.00030 0.00168 61 4ZZ 0.00000 0.00000 0.00000 0.00023 0.00029 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00091 62 4XY 0.00000 0.00109 63 4XZ 0.00000 0.00000 0.00069 64 4YZ 0.00000 0.00000 0.00000 0.00023 Gross orbital populations: 1 1 1 Cl 1S 1.99873 2 2S 1.99026 3 2PX 1.98698 4 2PY 1.98698 5 2PZ 1.99459 6 3S 1.70655 7 3PX 0.76087 8 3PY 0.76087 9 3PZ 1.52271 10 4S 0.37274 11 4PX 0.18481 12 4PY 0.18481 13 4PZ 0.49562 14 5XX 0.00187 15 5YY 0.00187 16 5ZZ -0.00285 17 5XY 0.03864 18 5XZ 0.01221 19 5YZ 0.01221 20 2 F 1S 1.99342 21 2S 0.96121 22 2PX 1.11759 23 2PY 0.89878 24 2PZ 1.21756 25 3S 0.99406 26 3PX 0.73606 27 3PY 0.59637 28 3PZ 0.76734 29 4XX 0.00574 30 4YY 0.03374 31 4ZZ 0.00282 32 4XY 0.00248 33 4XZ 0.00000 34 4YZ 0.00266 35 3 F 1S 1.99342 36 2S 0.96121 37 2PX 0.95349 38 2PY 1.06289 39 2PZ 1.21756 40 3S 0.99406 41 3PX 0.63130 42 3PY 0.70114 43 3PZ 0.76734 44 4XX 0.02594 45 4YY 0.01193 46 4ZZ 0.00282 47 4XY 0.00409 48 4XZ 0.00199 49 4YZ 0.00067 50 4 F 1S 1.99342 51 2S 0.96121 52 2PX 0.95349 53 2PY 1.06289 54 2PZ 1.21756 55 3S 0.99406 56 3PX 0.63130 57 3PY 0.70114 58 3PZ 0.76734 59 4XX 0.02594 60 4YY 0.01193 61 4ZZ 0.00282 62 4XY 0.00409 63 4XZ 0.00199 64 4YZ 0.00067 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.992385 0.006031 0.006031 0.006031 2 F 0.006031 9.323053 0.000378 0.000378 3 F 0.006031 0.000378 9.323053 0.000378 4 F 0.006031 0.000378 0.000378 9.323053 Mulliken charges: 1 1 Cl 0.989521 2 F -0.329840 3 F -0.329840 4 F -0.329840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.989521 2 F -0.329840 3 F -0.329840 4 F -0.329840 APT charges: 1 1 Cl 1.492646 2 F -0.497542 3 F -0.497547 4 F -0.497547 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.492646 2 F -0.497542 3 F -0.497547 4 F -0.497547 Electronic spatial extent (au): = 359.4725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9161 YY= -28.9161 ZZ= -25.6861 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0767 YY= -1.0767 ZZ= 2.1533 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.5513 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.5513 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.5961 YYYY= -154.5961 ZZZZ= -18.7384 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.5320 XXZZ= -28.2171 YYZZ= -28.2171 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.805794944324D+02 E-N=-2.167852394872D+03 KE= 7.561329753960D+02 Symmetry A1 KE= 5.487263785469D+02 Symmetry A2 KE= 6.396719800482D+00 Symmetry B1 KE= 1.414395353327D+02 Symmetry B2 KE= 5.957034171584D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -101.789913 136.910242 2 (E')--O -24.728416 37.085486 3 (E')--O -24.728416 37.085486 4 (A1')--O -24.728414 37.085655 5 (A1')--O -9.684103 21.570389 6 (E')--O -7.449593 20.544013 7 (E')--O -7.449593 20.544013 8 (A2")--O -7.429181 20.574896 9 (A1')--O -1.224096 3.498593 10 (E')--O -1.184873 3.822810 11 (E')--O -1.184873 3.822810 12 (A1')--O -0.901872 3.987929 13 (E')--O -0.582525 2.945407 14 (E')--O -0.582525 2.945407 15 (A2")--O -0.515713 2.499340 16 (E')--O -0.438828 3.063520 17 (E')--O -0.438828 3.063520 18 (E")--O -0.427453 3.198360 19 (E")--O -0.427453 3.198360 20 (A2')--O -0.419271 3.258532 21 (A1')--O -0.357505 3.849144 22 (A2")--O -0.346703 3.512575 23 (E')--V -0.149890 3.946148 24 (E')--V -0.149890 3.946148 25 (A1')--V 0.289374 1.837020 26 (E')--V 0.358256 2.470978 27 (E')--V 0.358256 2.470978 28 (A2")--V 0.385496 2.507875 29 (E")--V 0.651138 2.784659 30 (E")--V 0.651138 2.784659 31 (E')--V 0.719745 2.921672 32 (E')--V 0.719745 2.921672 33 (A1')--V 0.749029 2.880557 34 (E')--V 1.079112 3.586199 35 (E')--V 1.079112 3.586199 36 (A1')--V 1.088703 3.625531 37 (A2')--V 1.169782 4.659758 38 (E")--V 1.205869 4.447864 39 (E")--V 1.205869 4.447864 40 (E')--V 1.263295 4.361196 41 (E')--V 1.263295 4.361196 42 (A2")--V 1.277751 4.563279 43 (E')--V 1.607911 3.385475 44 (E')--V 1.607911 3.385475 45 (A1')--V 1.629304 3.375334 46 (A2')--V 1.767365 2.800960 47 (E")--V 1.817758 2.803697 48 (E")--V 1.817758 2.803697 49 (A1")--V 1.820545 2.800254 50 (E')--V 1.821171 2.802326 51 (E')--V 1.821171 2.802326 52 (A1')--V 1.822147 2.819966 53 (A2")--V 1.861252 2.967519 54 (E")--V 1.878333 3.004653 55 (E")--V 1.878333 3.004653 56 (E')--V 1.985699 3.394519 57 (E')--V 1.985699 3.394519 58 (A1')--V 2.180075 5.311617 59 (E')--V 2.342461 4.840060 60 (E')--V 2.342461 4.840060 61 (A1')--V 3.767327 11.043409 62 (E')--V 3.776564 11.100964 63 (E')--V 3.776564 11.100964 64 (A1')--V 4.228411 14.395698 Total kinetic energy from orbitals= 7.561329753960D+02 Exact polarizability: 31.226 0.000 31.226 0.000 0.000 10.041 Approx polarizability: 79.299 0.000 79.299 0.000 0.000 12.649 ******************************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: ClF3 Optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.99062 2 Cl 1 S Cor( 2S) 1.99999 -10.47356 3 Cl 1 S Val( 3S) 1.99902 -0.89839 4 Cl 1 S Ryd( 4S) 0.00726 0.55589 5 Cl 1 S Ryd( 5S) 0.00000 4.11535 6 Cl 1 px Cor( 2p) 1.99999 -7.44744 7 Cl 1 px Val( 3p) 0.87339 -0.37951 8 Cl 1 px Ryd( 4p) 0.00793 0.45038 9 Cl 1 py Cor( 2p) 1.99999 -7.44744 10 Cl 1 py Val( 3p) 0.87339 -0.37951 11 Cl 1 py Ryd( 4p) 0.00793 0.45038 12 Cl 1 pz Cor( 2p) 2.00000 -7.42816 13 Cl 1 pz Val( 3p) 1.99818 -0.44691 14 Cl 1 pz Ryd( 4p) 0.00183 0.38513 15 Cl 1 dxy Ryd( 3d) 0.01157 0.98550 16 Cl 1 dxz Ryd( 3d) 0.00431 0.76595 17 Cl 1 dyz Ryd( 3d) 0.00431 0.76595 18 Cl 1 dx2y2 Ryd( 3d) 0.01157 0.98550 19 Cl 1 dz2 Ryd( 3d) 0.01108 0.90584 20 F 2 S Cor( 1S) 1.99999 -24.58610 21 F 2 S Val( 2S) 1.96762 -1.27069 22 F 2 S Ryd( 3S) 0.00163 1.43062 23 F 2 S Ryd( 4S) 0.00008 3.48513 24 F 2 px Val( 2p) 1.88556 -0.41843 25 F 2 px Ryd( 3p) 0.00003 1.26410 26 F 2 py Val( 2p) 1.53928 -0.42112 27 F 2 py Ryd( 3p) 0.00063 1.50025 28 F 2 pz Val( 2p) 1.99588 -0.42085 29 F 2 pz Ryd( 3p) 0.00009 1.19878 30 F 2 dxy Ryd( 3d) 0.00149 1.84111 31 F 2 dxz Ryd( 3d) 0.00000 1.82089 32 F 2 dyz Ryd( 3d) 0.00116 1.82209 33 F 2 dx2y2 Ryd( 3d) 0.00193 1.96759 34 F 2 dz2 Ryd( 3d) 0.00072 1.87226 35 F 3 S Cor( 1S) 1.99999 -24.58610 36 F 3 S Val( 2S) 1.96762 -1.27069 37 F 3 S Ryd( 3S) 0.00163 1.43062 38 F 3 S Ryd( 4S) 0.00008 3.48513 39 F 3 px Val( 2p) 1.62585 -0.42045 40 F 3 px Ryd( 3p) 0.00048 1.44121 41 F 3 py Val( 2p) 1.79899 -0.41910 42 F 3 py Ryd( 3p) 0.00018 1.32314 43 F 3 pz Val( 2p) 1.99588 -0.42085 44 F 3 pz Ryd( 3p) 0.00009 1.19878 45 F 3 dxy Ryd( 3d) 0.00182 1.93597 46 F 3 dxz Ryd( 3d) 0.00087 1.82179 47 F 3 dyz Ryd( 3d) 0.00029 1.82119 48 F 3 dx2y2 Ryd( 3d) 0.00160 1.87273 49 F 3 dz2 Ryd( 3d) 0.00072 1.87226 50 F 4 S Cor( 1S) 1.99999 -24.58610 51 F 4 S Val( 2S) 1.96762 -1.27069 52 F 4 S Ryd( 3S) 0.00163 1.43062 53 F 4 S Ryd( 4S) 0.00008 3.48513 54 F 4 px Val( 2p) 1.62585 -0.42045 55 F 4 px Ryd( 3p) 0.00048 1.44121 56 F 4 py Val( 2p) 1.79899 -0.41910 57 F 4 py Ryd( 3p) 0.00018 1.32314 58 F 4 pz Val( 2p) 1.99588 -0.42085 59 F 4 pz Ryd( 3p) 0.00009 1.19878 60 F 4 dxy Ryd( 3d) 0.00182 1.93597 61 F 4 dxz Ryd( 3d) 0.00087 1.82179 62 F 4 dyz Ryd( 3d) 0.00029 1.82119 63 F 4 dx2y2 Ryd( 3d) 0.00160 1.87273 64 F 4 dz2 Ryd( 3d) 0.00072 1.87226 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.18828 9.99996 5.74398 0.06778 15.81172 F 2 -0.39609 1.99999 7.38834 0.00776 9.39609 F 3 -0.39609 1.99999 7.38834 0.00776 9.39609 F 4 -0.39609 1.99999 7.38834 0.00776 9.39609 ======================================================================= * Total * 0.00000 15.99993 27.90900 0.09107 44.00000 Natural Population -------------------------------------------------------- Core 15.99993 ( 99.9996% of 16) Valence 27.90900 ( 99.6750% of 28) Natural Minimal Basis 43.90893 ( 99.7930% of 44) Natural Rydberg Basis 0.09107 ( 0.2070% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 2.00)3p( 3.74)4S( 0.01)3d( 0.04)4p( 0.02) F 2 [core]2S( 1.97)2p( 5.42)3d( 0.01) F 3 [core]2S( 1.97)2p( 5.42)3d( 0.01) F 4 [core]2S( 1.97)2p( 5.42)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 42.78010 1.21990 8 2 0 12 4 2 0.70 2(2) 1.90 42.78010 1.21990 8 2 0 12 4 2 0.70 3(1) 1.80 43.22467 0.77533 8 3 0 11 0 3 0.13 4(2) 1.80 43.22467 0.77533 8 3 0 11 0 3 0.13 5(1) 1.70 43.22467 0.77533 8 3 0 11 0 3 0.13 6(2) 1.70 43.22467 0.77533 8 3 0 11 0 3 0.13 7(1) 1.60 43.22467 0.77533 8 3 0 11 0 3 0.13 8(2) 1.60 43.22467 0.77533 8 3 0 11 0 3 0.13 9(1) 1.50 42.17957 1.82043 8 0 0 14 0 2 0.70 10(2) 1.50 42.17957 1.82043 8 0 0 14 0 2 0.70 11(1) 1.80 43.22467 0.77533 8 3 0 11 0 3 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99993 (100.000% of 16) Valence Lewis 27.22474 ( 97.231% of 28) ================== ============================ Total Lewis 43.22467 ( 98.238% of 44) ----------------------------------------------------- Valence non-Lewis 0.71738 ( 1.630% of 44) Rydberg non-Lewis 0.05795 ( 0.132% of 44) ================== ============================ Total non-Lewis 0.77533 ( 1.762% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85870) BD ( 1)Cl 1 - F 2 ( 21.51%) 0.4638*Cl 1 s( 13.50%)p 4.92( 66.43%)d 1.49( 20.07%) 0.0000 0.0000 -0.0071 0.3673 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.8136 0.0483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 0.4454 ( 78.49%) 0.8859* F 2 s( 6.42%)p14.56( 93.42%)d 0.03( 0.17%) 0.0000 -0.2533 -0.0042 -0.0021 0.0000 0.0000 0.9665 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0348 0.0215 2. (1.85870) BD ( 1)Cl 1 - F 3 ( 21.51%) 0.4638*Cl 1 s( 13.50%)p 4.92( 66.43%)d 1.49( 20.07%) 0.0000 0.0000 -0.0071 0.3673 -0.0007 0.0000 -0.7046 0.0418 0.0000 0.4068 -0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 -0.0242 0.4454 ( 78.49%) 0.8859* F 3 s( 6.42%)p14.56( 93.42%)d 0.03( 0.17%) 0.0000 -0.2533 -0.0042 -0.0021 0.8370 0.0027 -0.4833 -0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 -0.0174 0.0215 3. (1.85870) BD ( 1)Cl 1 - F 4 ( 21.51%) 0.4638*Cl 1 s( 13.50%)p 4.92( 66.43%)d 1.49( 20.07%) 0.0000 0.0000 0.0071 -0.3673 0.0007 0.0000 -0.7046 0.0418 0.0000 -0.4068 0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 0.0242 -0.4454 ( 78.49%) 0.8859* F 4 s( 6.42%)p14.56( 93.42%)d 0.03( 0.17%) 0.0000 0.2533 0.0042 0.0021 0.8370 0.0027 0.4833 0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 0.0174 -0.0215 4. (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 5. (1.99999) CR ( 2)Cl 1 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 6. (1.99999) 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 7. (1.99999) 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 8. (2.00000) 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 9. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (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 11. (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 12. (1.99952) LP ( 1)Cl 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 0.0000 0.0000 0.9999 0.0002 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 0.0159 13. (1.99946) LP ( 2)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 0.0000 0.9997 0.0254 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99941) LP ( 1) F 2 s( 93.57%)p 0.07( 6.43%)d 0.00( 0.00%) 0.0000 0.9673 -0.0019 -0.0006 0.0000 0.0000 0.2536 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0021 15. (1.99684) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 0.0000 -0.0217 0.0000 0.0000 16. (1.88697) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0000 0.0000 0.0000 0.0000 17. (1.99941) LP ( 1) F 3 s( 93.57%)p 0.07( 6.43%)d 0.00( 0.00%) 0.0000 0.9673 -0.0019 -0.0006 0.2196 -0.0049 -0.1268 0.0028 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0007 -0.0021 18. (1.99684) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 -0.0188 0.0109 0.0000 0.0000 19. (1.88697) LP ( 3) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.4998 -0.0003 0.8657 -0.0005 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0237 0.0000 20. (1.99941) LP ( 1) F 4 s( 93.57%)p 0.07( 6.43%)d 0.00( 0.00%) 0.0000 0.9673 -0.0019 -0.0006 -0.2196 0.0049 -0.1268 0.0028 0.0000 0.0000 0.0012 0.0000 0.0000 0.0007 -0.0021 21. (1.99684) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 0.0188 0.0109 0.0000 0.0000 22. (1.88697) LP ( 3) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.4998 0.0003 0.8657 -0.0005 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0237 0.0000 23. (0.01968) RY*( 1)Cl 1 s( 0.00%)p 1.00( 38.28%)d 1.61( 61.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0831 0.6131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7856 0.0000 0.0000 0.0000 0.0000 24. (0.01968) RY*( 2)Cl 1 s( 0.00%)p 1.00( 38.28%)d 1.61( 61.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0831 0.6131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7856 0.0000 25. (0.00431) RY*( 3)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 0.0000 0.0000 1.0000 0.0000 0.0000 26. (0.00431) RY*( 4)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 0.0000 1.0000 0.0000 0.0000 0.0000 27. (0.00076) RY*( 5)Cl 1 s( 0.00%)p 1.00( 62.07%)d 0.61( 37.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.7878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6158 0.0000 0.0000 0.0000 0.0000 28. (0.00076) RY*( 6)Cl 1 s( 0.00%)p 1.00( 62.07%)d 0.61( 37.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.7878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6158 0.0000 29. (0.00054) RY*( 7)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 0.0000 -0.0254 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 30. (0.00005) RY*( 8)Cl 1 s( 61.72%)p 0.00( 0.00%)d 0.62( 38.28%) 31. (0.00000) RY*( 9)Cl 1 s( 97.81%)p 0.00( 0.00%)d 0.02( 2.19%) 32. (0.00206) RY*( 1) F 2 s( 73.87%)p 0.34( 25.03%)d 0.01( 1.10%) 0.0000 -0.0036 0.8591 -0.0254 0.0000 0.0000 0.0085 -0.5002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1024 -0.0230 33. (0.00021) RY*( 2) F 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0191 0.0000 0.0000 0.9996 0.0000 0.0000 34. (0.00013) RY*( 3) F 2 s( 41.22%)p 0.00( 0.11%)d 1.42( 58.67%) 0.0000 0.0094 0.1229 0.6301 0.0000 0.0000 -0.0271 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.7299 0.2322 35. (0.00011) RY*( 4) F 2 s( 0.00%)p 1.00( 27.11%)d 2.69( 72.89%) 0.0000 0.0000 0.0000 0.0000 0.0230 -0.5201 0.0000 0.0000 0.0000 0.0000 0.8538 0.0000 0.0000 0.0000 0.0000 36. (0.00007) RY*( 5) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 37. (0.00003) RY*( 6) F 2 s( 51.76%)p 0.36( 18.38%)d 0.58( 29.86%) 38. (0.00000) RY*( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 72.97%)d 0.37( 27.03%) 40. (0.00000) RY*( 9) F 2 s( 29.92%)p 1.76( 52.55%)d 0.59( 17.53%) 41. (0.00000) RY*(10) F 2 s( 3.25%)p 1.26( 4.09%)d28.55( 92.66%) 42. (0.00206) RY*( 1) F 3 s( 73.87%)p 0.34( 25.03%)d 0.01( 1.10%) 0.0000 -0.0036 0.8591 -0.0254 0.0074 -0.4332 -0.0043 0.2501 0.0000 0.0000 -0.0886 0.0000 0.0000 0.0512 -0.0230 43. (0.00021) RY*( 2) F 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0191 0.0000 0.8657 -0.4998 0.0000 0.0000 44. (0.00013) RY*( 3) F 3 s( 41.22%)p 0.00( 0.11%)d 1.42( 58.67%) 0.0000 0.0094 0.1229 0.6301 -0.0235 0.0160 0.0136 -0.0092 0.0000 0.0000 0.6321 0.0000 0.0000 -0.3650 0.2322 45. (0.00011) RY*( 4) F 3 s( 0.00%)p 1.00( 27.11%)d 2.69( 72.89%) 0.0000 0.0000 0.0000 0.0000 0.0115 -0.2601 0.0200 -0.4504 0.0000 0.0000 0.4269 0.0000 0.0000 0.7394 0.0000 46. (0.00007) RY*( 5) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00003) RY*( 6) F 3 s( 51.76%)p 0.36( 18.38%)d 0.58( 29.86%) 48. (0.00000) RY*( 7) F 3 s( 21.15%)p 2.85( 60.35%)d 0.87( 18.50%) 49. (0.00000) RY*( 8) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*( 9) F 3 s( 5.95%)p11.54( 68.72%)d 4.25( 25.32%) 51. (0.00000) RY*(10) F 3 s( 6.07%)p 0.09( 0.53%)d15.40( 93.40%) 52. (0.00206) RY*( 1) F 4 s( 73.87%)p 0.34( 25.03%)d 0.01( 1.10%) 0.0000 -0.0036 0.8591 -0.0254 -0.0074 0.4332 -0.0043 0.2501 0.0000 0.0000 0.0886 0.0000 0.0000 0.0512 -0.0230 53. (0.00021) RY*( 2) F 4 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0217 0.0191 0.0000 0.8657 0.4998 0.0000 0.0000 54. (0.00013) RY*( 3) F 4 s( 41.22%)p 0.00( 0.11%)d 1.42( 58.67%) 0.0000 0.0094 0.1229 0.6301 0.0235 -0.0160 0.0136 -0.0092 0.0000 0.0000 -0.6321 0.0000 0.0000 -0.3650 0.2322 55. (0.00011) RY*( 4) F 4 s( 0.00%)p 1.00( 27.11%)d 2.69( 72.89%) 0.0000 0.0000 0.0000 0.0000 -0.0115 0.2601 0.0200 -0.4504 0.0000 0.0000 -0.4269 0.0000 0.0000 0.7394 0.0000 56. (0.00007) RY*( 5) F 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 57. (0.00003) RY*( 6) F 4 s( 51.76%)p 0.36( 18.38%)d 0.58( 29.86%) 58. (0.00000) RY*( 7) F 4 s( 21.15%)p 2.85( 60.35%)d 0.87( 18.50%) 59. (0.00000) RY*( 8) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00000) RY*( 9) F 4 s( 5.95%)p11.54( 68.72%)d 4.25( 25.32%) 61. (0.00000) RY*(10) F 4 s( 6.07%)p 0.09( 0.53%)d15.40( 93.40%) 62. (0.23913) BD*( 1)Cl 1 - F 2 ( 78.49%) 0.8859*Cl 1 s( 13.50%)p 4.92( 66.43%)d 1.49( 20.07%) 0.0000 0.0000 -0.0071 0.3673 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.8136 0.0483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 0.4454 ( 21.51%) -0.4638* F 2 s( 6.42%)p14.56( 93.42%)d 0.03( 0.17%) 0.0000 -0.2533 -0.0042 -0.0021 0.0000 0.0000 0.9665 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0348 0.0215 63. (0.23913) BD*( 1)Cl 1 - F 3 ( 78.49%) 0.8859*Cl 1 s( 13.50%)p 4.92( 66.43%)d 1.49( 20.07%) 0.0000 0.0000 -0.0071 0.3673 -0.0007 0.0000 -0.7046 0.0418 0.0000 0.4068 -0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 -0.0242 0.4454 ( 21.51%) -0.4638* F 3 s( 6.42%)p14.56( 93.42%)d 0.03( 0.17%) 0.0000 -0.2533 -0.0042 -0.0021 0.8370 0.0027 -0.4833 -0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 -0.0174 0.0215 64. (0.23913) BD*( 1)Cl 1 - F 4 ( 78.49%) 0.8859*Cl 1 s( 13.50%)p 4.92( 66.43%)d 1.49( 20.07%) 0.0000 0.0000 0.0071 -0.3673 0.0007 0.0000 -0.7046 0.0418 0.0000 -0.4068 0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 0.0242 -0.4454 ( 21.51%) -0.4638* F 4 s( 6.42%)p14.56( 93.42%)d 0.03( 0.17%) 0.0000 0.2533 0.0042 0.0021 0.8370 0.0027 0.4833 0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 0.0174 -0.0215 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 2. BD ( 1)Cl 1 - F 3 90.0 330.0 90.0 150.0 180.0 -- -- -- 3. BD ( 1)Cl 1 - F 4 90.0 210.0 90.0 30.0 180.0 -- -- -- 13. LP ( 2)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 330.0 90.0 150.0 180.0 -- -- -- 64. BD*( 1)Cl 1 - F 4 90.0 210.0 90.0 30.0 180.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 1.78 1.65 0.050 1. BD ( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 0.78 2.55 0.041 1. BD ( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 1.46 2.55 0.056 1. BD ( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 1.46 2.55 0.056 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 5.00 0.60 0.050 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 53.45 0.60 0.163 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 53.45 0.60 0.163 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 1.78 1.65 0.050 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 1.46 2.55 0.056 2. BD ( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 0.78 2.55 0.041 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 1.46 2.55 0.056 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 53.45 0.60 0.163 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 5.00 0.60 0.050 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 53.45 0.60 0.163 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 1.78 1.65 0.050 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 1.46 2.55 0.056 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 1.46 2.55 0.056 3. BD ( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 0.78 2.55 0.041 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 53.45 0.60 0.163 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 53.45 0.60 0.163 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 5.00 0.60 0.050 12. LP ( 1)Cl 1 / 62. BD*( 1)Cl 1 - F 2 3.28 0.92 0.052 12. LP ( 1)Cl 1 / 63. BD*( 1)Cl 1 - F 3 3.28 0.92 0.052 12. LP ( 1)Cl 1 / 64. BD*( 1)Cl 1 - F 4 3.28 0.92 0.052 14. LP ( 1) F 2 / 28. RY*( 6)Cl 1 0.55 1.88 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 2.16 1.23 0.049 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 2.16 1.23 0.049 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.04 1.19 0.044 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.51 1.17 0.050 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 4.89 0.44 0.043 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 4.89 0.44 0.043 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 2.16 1.23 0.049 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 2.16 1.23 0.049 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 0.51 1.19 0.022 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 1.53 1.19 0.038 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 0.63 1.17 0.025 19. LP ( 3) F 3 / 24. RY*( 2)Cl 1 1.88 1.17 0.043 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.89 0.44 0.043 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 4.89 0.44 0.043 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 2.16 1.23 0.049 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 2.16 1.23 0.049 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 0.51 1.19 0.022 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 1.53 1.19 0.038 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 0.63 1.17 0.025 22. LP ( 3) F 4 / 24. RY*( 2)Cl 1 1.88 1.17 0.043 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.89 0.44 0.043 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 4.89 0.44 0.043 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 3.23 0.73 0.120 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.36 1.06 0.129 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 1.49 1.96 0.139 62. BD*( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 0.77 1.96 0.100 62. BD*( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.77 1.96 0.100 63. BD*( 1)Cl 1 - F 3 / 23. RY*( 1)Cl 1 2.42 0.73 0.104 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.81 0.73 0.060 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.36 1.06 0.129 63. BD*( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 0.77 1.96 0.100 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.49 1.96 0.139 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.77 1.96 0.100 64. BD*( 1)Cl 1 - F 4 / 23. RY*( 1)Cl 1 2.42 0.73 0.104 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.81 0.73 0.060 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.36 1.06 0.129 64. BD*( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 0.77 1.96 0.100 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.77 1.96 0.100 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.49 1.96 0.139 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.85870 -0.57329 63(g),64(g),62(g),30(g) 47(v),57(v),37(g) 2. BD ( 1)Cl 1 - F 3 1.85870 -0.57329 62(g),64(g),63(g),30(g) 37(v),57(v),47(g) 3. BD ( 1)Cl 1 - F 4 1.85870 -0.57329 62(g),63(g),64(g),30(g) 37(v),47(v),57(g) 4. CR ( 1)Cl 1 2.00000 -100.99062 5. CR ( 2)Cl 1 1.99999 -10.47356 6. CR ( 3)Cl 1 1.99999 -7.44744 7. CR ( 4)Cl 1 1.99999 -7.44744 8. CR ( 5)Cl 1 2.00000 -7.42816 9. CR ( 1) F 2 1.99999 -24.58612 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.58612 62(v),64(v) 11. CR ( 1) F 4 1.99999 -24.58612 62(v),63(v) 12. LP ( 1)Cl 1 1.99952 -0.89822 62(g),63(g),64(g) 13. LP ( 2)Cl 1 1.99946 -0.44753 14. LP ( 1) F 2 1.99941 -1.20675 63(v),64(v),28(v) 15. LP ( 2) F 2 1.99684 -0.42161 25(v) 16. LP ( 3) F 2 1.88697 -0.41911 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99941 -1.20675 62(v),64(v) 18. LP ( 2) F 3 1.99684 -0.42161 26(v),25(v) 19. LP ( 3) F 3 1.88697 -0.41911 62(v),64(v),24(v),23(v) 20. LP ( 1) F 4 1.99941 -1.20675 62(v),63(v) 21. LP ( 2) F 4 1.99684 -0.42161 26(v),25(v) 22. LP ( 3) F 4 1.88697 -0.41911 62(v),63(v),24(v),23(v) 23. RY*( 1)Cl 1 0.01968 0.75147 24. RY*( 2)Cl 1 0.01968 0.75147 25. RY*( 3)Cl 1 0.00431 0.76595 26. RY*( 4)Cl 1 0.00431 0.76595 27. RY*( 5)Cl 1 0.00076 0.67271 28. RY*( 6)Cl 1 0.00076 0.67271 29. RY*( 7)Cl 1 0.00054 0.38576 30. RY*( 8)Cl 1 0.00005 1.07784 31. RY*( 9)Cl 1 0.00000 3.95721 32. RY*( 1) F 2 0.00206 1.66890 33. RY*( 2) F 2 0.00021 1.82347 34. RY*( 3) F 2 0.00013 2.81537 35. RY*( 4) F 2 0.00011 1.74316 36. RY*( 5) F 2 0.00007 1.19817 37. RY*( 6) F 2 0.00003 1.97912 38. RY*( 7) F 2 0.00000 1.82089 39. RY*( 8) F 2 0.00000 1.36273 40. RY*( 9) F 2 0.00000 2.01507 41. RY*( 10) F 2 0.00000 1.77850 42. RY*( 1) F 3 0.00206 1.66890 43. RY*( 2) F 3 0.00021 1.82347 44. RY*( 3) F 3 0.00013 2.81537 45. RY*( 4) F 3 0.00011 1.74316 46. RY*( 5) F 3 0.00007 1.19817 47. RY*( 6) F 3 0.00003 1.97912 48. RY*( 7) F 3 0.00000 1.75355 49. RY*( 8) F 3 0.00000 1.82089 50. RY*( 9) F 3 0.00000 1.46890 51. RY*( 10) F 3 0.00000 1.93385 52. RY*( 1) F 4 0.00206 1.66890 53. RY*( 2) F 4 0.00021 1.82347 54. RY*( 3) F 4 0.00013 2.81537 55. RY*( 4) F 4 0.00011 1.74316 56. RY*( 5) F 4 0.00007 1.19817 57. RY*( 6) F 4 0.00003 1.97912 58. RY*( 7) F 4 0.00000 1.75355 59. RY*( 8) F 4 0.00000 1.82089 60. RY*( 9) F 4 0.00000 1.46890 61. RY*( 10) F 4 0.00000 1.93385 62. BD*( 1)Cl 1 - F 2 0.23913 0.02254 63(g),64(g),24(g),30(g) 37(g),47(v),57(v) 63. BD*( 1)Cl 1 - F 3 0.23913 0.02254 62(g),64(g),30(g),23(g) 47(g),37(v),57(v),24(g) 64. BD*( 1)Cl 1 - F 4 0.23913 0.02254 62(g),63(g),30(g),23(g) 57(g),37(v),47(v),24(g) ------------------------------- Total Lewis 43.22467 ( 98.2379%) Valence non-Lewis 0.71738 ( 1.6304%) Rydberg non-Lewis 0.05795 ( 0.1317%) ------------------------------- Total unit 1 44.00000 (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 --- -45.7653 -45.7627 -10.7518 -10.7518 -9.4437 0.0030 Low frequencies --- 0.0062 0.0144 416.6929 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.5856289 21.5854159 3.9212124 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A2" Frequencies -- -45.7653 -45.7627 416.6929 Red. masses -- 20.2725 20.2725 26.4988 Frc consts -- 0.0250 0.0250 2.7109 IR Inten -- 0.4961 0.4960 25.2999 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.28 0.00 -0.28 0.00 0.00 0.00 0.00 0.69 2 9 0.00 0.35 0.00 0.70 0.00 0.00 0.00 0.00 -0.42 3 9 -0.46 -0.44 0.00 -0.09 0.46 0.00 0.00 0.00 -0.42 4 9 0.46 -0.44 0.00 -0.09 -0.46 0.00 0.00 0.00 -0.42 4 5 6 A1' E' E' Frequencies -- 560.3274 611.9847 611.9849 Red. masses -- 18.9984 24.3631 24.3631 Frc consts -- 3.5144 5.3761 5.3761 IR Inten -- 0.0000 211.7095 211.7027 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 0.58 0.00 0.00 0.00 0.58 0.00 2 9 0.00 0.58 0.00 -0.05 0.00 0.00 0.00 -0.66 0.00 3 9 0.50 -0.29 0.00 -0.51 0.27 0.00 0.27 -0.20 0.00 4 9 -0.50 -0.29 0.00 -0.51 -0.27 0.00 -0.27 -0.20 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 Molecular mass: 91.96406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 313.87333 313.87333 627.74667 X 0.99730 0.07345 0.00000 Y -0.07345 0.99730 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.27595 0.27595 0.13798 Rotational constants (GHZ): 5.74990 5.74990 2.87495 2 imaginary frequencies ignored. Zero-point vibrational energy 13164.8 (Joules/Mol) 3.14647 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 599.53 806.19 880.51 880.51 (Kelvin) Zero-point correction= 0.005014 (Hartree/Particle) Thermal correction to Energy= 0.008630 Thermal correction to Enthalpy= 0.009575 Thermal correction to Gibbs Free Energy= -0.020749 Sum of electronic and zero-point Energies= -759.436481 Sum of electronic and thermal Energies= -759.432865 Sum of electronic and thermal Enthalpies= -759.431921 Sum of electronic and thermal Free Energies= -759.462244 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.416 10.526 63.821 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 22.068 Vibrational 3.638 4.564 2.285 Vibration 1 0.780 1.434 0.903 Vibration 2 0.916 1.117 0.523 Vibration 3 0.971 1.006 0.430 Vibration 4 0.971 1.006 0.430 Q Log10(Q) Ln(Q) Total Bot 0.349862D+10 9.543897 21.975635 Total V=0 0.708394D+12 11.850275 27.286267 Vib (Bot) 0.680257D-02 -2.167327 -4.990455 Vib (Bot) 1 0.422451D+00 -0.374224 -0.861683 Vib (Bot) 2 0.277289D+00 -0.557067 -1.282693 Vib (Bot) 3 0.240981D+00 -0.618018 -1.423039 Vib (Bot) 4 0.240980D+00 -0.618018 -1.423040 Vib (V=0) 0.137737D+01 0.139051 0.320177 Vib (V=0) 1 0.115457D+01 0.062421 0.143730 Vib (V=0) 2 0.107174D+01 0.030090 0.069286 Vib (V=0) 3 0.105504D+01 0.023270 0.053581 Vib (V=0) 4 0.105504D+01 0.023270 0.053580 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.148369D+05 4.171342 9.604869 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000000000 2 9 -0.000244377 0.000141091 0.000000000 3 9 0.000000000 -0.000282182 0.000000000 4 9 0.000244377 0.000141091 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282182 RMS 0.000141091 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000282182 RMS 0.000184731 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16756 R2 0.02909 0.16756 R3 0.02909 0.02909 0.16756 A1 -0.00668 -0.00668 0.01336 -0.00058 A2 -0.00668 0.01336 -0.00668 0.00029 -0.00058 A3 0.01336 -0.00668 -0.00668 0.00029 0.00029 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 -0.00058 D1 0.00000 0.13094 ITU= 0 Eigenvalues --- -0.00370 -0.00370 0.13094 0.14129 0.14129 Eigenvalues --- 0.22573 Eigenvalue 1 is -3.70D-03 should be greater than 0.000000 Eigenvector: A3 A1 A2 R1 R3 1 -0.80851 0.40426 0.40425 0.11393 -0.05696 R2 D1 1 -0.05696 0.00000 Eigenvalue 2 is -3.70D-03 should be greater than 0.000000 Eigenvector: A2 A1 R2 R3 A3 1 0.70019 -0.70019 -0.09867 0.09866 0.00000 R1 D1 1 0.00000 0.00000 Angle between quadratic step and forces= 0.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.36D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31874 0.00028 0.00000 0.00125 0.00125 3.31999 R2 3.31874 0.00028 0.00000 0.00125 0.00125 3.31999 R3 3.31874 0.00028 0.00000 0.00125 0.00125 3.31999 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000185 0.000300 YES Maximum Displacement 0.001250 0.001800 YES RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-5.291229D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7562 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.7562 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.7562 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d,p)|Cl1F3|PES116|09- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||ClF3 Optimisation||0,1|Cl,0.,0.,0.|F,-1.5209144745,0.878 1003774,0.|F,0.0000000033,-1.7562007606,0.|F,1.5209144712,0.8781003832 ,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-759.4414952|RMSD=2.526e- 009|RMSF=1.411e-004|ZeroPoint=0.0050142|Thermal=0.0086304|Dipole=0.,0. ,0.|DipoleDeriv=1.8639821,0.0000187,0.,0.0000187,1.8640037,0.,0.,0.,0. 7499537,-0.9226458,0.5219102,0.,0.5219102,-0.3199957,0.,0.,0.,-0.24998 6,-0.0186698,-0.0000018,0.,-0.0000008,-1.223987,0.,0.,0.,-0.2499849,-0 .9226566,-0.5219178,0.,-0.5219188,-0.3200002,0.,0.,0.,-0.2499849|Polar =31.2262945,-0.000152,31.226119,0.,0.,10.0409899|PG=D03H [O(Cl1),3C2(F 1)]|NImag=2||0.23858180,-0.00000005,0.23858174,0.,0.,0.14240519,-0.114 22632,0.06009888,0.,0.12560813,0.06009888,-0.04483011,0.,-0.07265698,0 .04171108,0.,0.,-0.04746824,0.,0.,0.01576734,-0.01013170,0.,0.,0.00518 450,-0.00309335,0.,-0.00023745,-0.00000044,-0.14892329,0.,0.02820876,- 0.00931589,0.,0.,0.16755666,0.,0.,-0.04746836,0.,0.,0.01585045,0.,0.,0 .01576734,-0.11422520,-0.06009886,0.,-0.01656608,0.01565105,0.,0.00518 450,-0.02820876,0.,0.12560813,-0.06009841,-0.04482979,0.,-0.01565105,0 .01243469,0.,0.00309335,-0.00931589,0.,0.07265698,0.04171108,0.,0.,-0. 04746836,0.,0.,0.01585045,0.,0.,0.01585045,0.,0.,0.01576734||0.,0.,0., 0.00024438,-0.00014109,0.,0.,0.00028218,0.,-0.00024438,-0.00014109,0.| ||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 10:52:45 2017.