Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9672. 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 24-Mar-2019 ****************************************** %chk=H:\1styearlab\jz12018_clf5_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- clf5 optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. -0.39194 F 0. 0. 2.30806 F 0. 2.7 -0.39194 F 2.7 0. -0.39194 F -2.7 0. -0.39194 F 0. -2.7 -0.39194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7 estimate D2E/DX2 ! ! R2 R(1,3) 2.7 estimate D2E/DX2 ! ! R3 R(1,4) 2.7 estimate D2E/DX2 ! ! R4 R(1,5) 2.7 estimate D2E/DX2 ! ! R5 R(1,6) 2.7 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A9 L(3,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A10 L(4,1,5,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! A12 L(4,1,5,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,6,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,5) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.391935 2 9 0 0.000000 0.000000 2.308065 3 9 0 0.000000 2.700000 -0.391935 4 9 0 2.700000 0.000000 -0.391935 5 9 0 -2.700000 0.000000 -0.391935 6 9 0 0.000000 -2.700000 -0.391935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 2.700000 0.000000 3 F 2.700000 3.818377 0.000000 4 F 2.700000 3.818377 3.818377 0.000000 5 F 2.700000 3.818377 3.818377 5.400000 0.000000 6 F 2.700000 3.818377 5.400000 3.818377 3.818377 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.391935 2 9 0 0.000000 0.000000 -2.308065 3 9 0 0.000000 2.700000 0.391935 4 9 0 -2.700000 0.000000 0.391935 5 9 0 2.700000 0.000000 0.391935 6 9 0 0.000000 -2.700000 0.391935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2786357 1.2786357 0.9122473 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 255.6132089259 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.82D-02 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (E) (E) (A2) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A2) (A1) (B2) (E) (E) (B2) (B1) (E) (E) (A2) (B1) (E) (E) (B1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.529986981 A.U. after 33 cycles NFock= 33 Conv=0.60D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (A2) (E) (E) (A1) (B2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (B2) (A1) (A1) (E) (E) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (A2) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (E) (E) (B2) (E) (E) (A2) (B1) (B1) (B2) (A1) (E) (E) (A2) (B1) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.78982 -24.78820 -24.76308 -24.76308 -24.76308 Alpha occ. eigenvalues -- -24.76308 -9.68820 -7.44768 -7.44768 -7.44534 Alpha occ. eigenvalues -- -1.17503 -1.15537 -1.15472 -1.15472 -1.15445 Alpha occ. eigenvalues -- -0.95170 -0.48554 -0.48554 -0.48105 -0.44159 Alpha occ. eigenvalues -- -0.44159 -0.42288 -0.42207 -0.42202 -0.42202 Alpha occ. eigenvalues -- -0.42192 -0.42143 -0.42096 -0.42096 -0.40531 Alpha occ. eigenvalues -- -0.40428 Alpha virt. eigenvalues -- -0.37226 -0.35009 -0.35009 0.27852 0.36833 Alpha virt. eigenvalues -- 0.39278 0.39278 0.63534 0.65658 0.69114 Alpha virt. eigenvalues -- 0.69285 0.69285 0.91598 0.92848 0.97184 Alpha virt. eigenvalues -- 0.97456 0.97456 1.13211 1.13211 1.14185 Alpha virt. eigenvalues -- 1.14553 1.14615 1.14649 1.14649 1.14799 Alpha virt. eigenvalues -- 1.14799 1.15244 1.16605 1.21805 1.36666 Alpha virt. eigenvalues -- 1.36666 1.38978 1.79819 1.79822 1.79822 Alpha virt. eigenvalues -- 1.80785 1.81261 1.81261 1.81405 1.81427 Alpha virt. eigenvalues -- 1.81427 1.81507 1.81520 1.82342 1.82343 Alpha virt. eigenvalues -- 1.83106 1.83807 1.83807 1.83831 1.83832 Alpha virt. eigenvalues -- 1.83833 1.83833 1.83834 1.83926 1.86968 Alpha virt. eigenvalues -- 1.87884 1.87884 3.35923 3.37404 3.46532 Alpha virt. eigenvalues -- 3.47318 3.47318 4.11714 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -101.78982 -24.78820 -24.76308 -24.76308 -24.76308 1 1 Cl 1S 0.99601 0.00000 0.00000 0.00000 0.00000 2 2S 0.01513 0.00004 0.00000 0.00000 0.00007 3 2PX 0.00000 0.00000 0.00004 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 5 2PZ -0.00003 0.00002 0.00000 0.00000 0.00001 6 3S -0.02097 0.00006 0.00000 0.00000 0.00010 7 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00022 0.00000 9 3PZ 0.00003 -0.00013 0.00000 0.00000 -0.00004 10 4S 0.00166 -0.00043 0.00000 0.00000 -0.00073 11 4PX 0.00000 0.00000 0.00056 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00056 0.00000 13 4PZ -0.00004 0.00035 0.00000 0.00000 0.00006 14 5XX 0.00751 0.00013 0.00000 0.00000 0.00014 15 5YY 0.00751 0.00013 0.00000 0.00000 0.00014 16 5ZZ 0.00751 0.00004 0.00000 0.00000 0.00023 17 5XY 0.00000 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 0.00001 0.99314 0.00000 0.00000 -0.00003 21 2S 0.00004 0.01974 0.00000 0.00000 -0.00011 22 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 24 2PZ 0.00000 0.00004 0.00000 0.00000 -0.00003 25 3S -0.00014 0.01384 0.00000 0.00000 0.00034 26 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 28 3PZ -0.00003 0.00011 0.00000 0.00000 0.00008 29 4XX 0.00003 -0.00769 0.00000 0.00000 -0.00011 30 4YY 0.00003 -0.00769 0.00000 0.00000 -0.00011 31 4ZZ 0.00003 -0.00768 0.00000 0.00000 -0.00008 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 35 3 F 1S 0.00001 -0.00001 0.00000 0.70224 0.49657 36 2S 0.00003 -0.00005 0.00000 0.01391 0.00987 37 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 38 2PY 0.00000 0.00002 0.00000 -0.00002 -0.00002 39 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 40 3S -0.00011 0.00017 0.00000 0.00998 0.00695 41 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 42 3PY 0.00003 -0.00004 0.00000 -0.00012 -0.00006 43 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XX 0.00002 -0.00005 0.00000 -0.00549 -0.00386 45 4YY 0.00002 -0.00004 0.00000 -0.00547 -0.00385 46 4ZZ 0.00002 -0.00005 0.00000 -0.00549 -0.00386 47 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 50 4 F 1S 0.00001 -0.00001 0.70224 0.00000 0.49657 51 2S 0.00003 -0.00005 0.01391 0.00000 0.00987 52 2PX 0.00000 -0.00002 0.00002 0.00000 0.00002 53 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 54 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 55 3S -0.00011 0.00017 0.00998 0.00000 0.00695 56 3PX -0.00003 0.00004 0.00012 0.00000 0.00006 57 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 58 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 59 4XX 0.00002 -0.00004 -0.00547 0.00000 -0.00385 60 4YY 0.00002 -0.00005 -0.00549 0.00000 -0.00386 61 4ZZ 0.00002 -0.00005 -0.00549 0.00000 -0.00386 62 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 63 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00001 -0.00001 -0.70224 0.00000 0.49657 66 2S 0.00003 -0.00005 -0.01391 0.00000 0.00987 67 2PX 0.00000 0.00002 0.00002 0.00000 -0.00002 68 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 3S -0.00011 0.00017 -0.00998 0.00000 0.00695 71 3PX 0.00003 -0.00004 0.00012 0.00000 -0.00006 72 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 73 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 74 4XX 0.00002 -0.00004 0.00547 0.00000 -0.00385 75 4YY 0.00002 -0.00005 0.00549 0.00000 -0.00386 76 4ZZ 0.00002 -0.00005 0.00549 0.00000 -0.00386 77 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 78 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S 0.00001 -0.00001 0.00000 -0.70224 0.49657 81 2S 0.00003 -0.00005 0.00000 -0.01391 0.00987 82 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 83 2PY 0.00000 -0.00002 0.00000 -0.00002 0.00002 84 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 85 3S -0.00011 0.00017 0.00000 -0.00998 0.00695 86 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 87 3PY -0.00003 0.00004 0.00000 -0.00012 0.00006 88 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 89 4XX 0.00002 -0.00005 0.00000 0.00549 -0.00386 90 4YY 0.00002 -0.00004 0.00000 0.00547 -0.00385 91 4ZZ 0.00002 -0.00005 0.00000 0.00549 -0.00386 92 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 6 7 8 9 10 (B2)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -24.76308 -9.68820 -7.44768 -7.44768 -7.44534 1 1 Cl 1S 0.00000 -0.28477 0.00000 0.00000 -0.00099 2 2S 0.00000 1.02281 0.00000 0.00000 0.00354 3 2PX 0.00000 0.00000 0.00000 0.99116 0.00000 4 2PY 0.00000 0.00000 0.99116 0.00000 0.00000 5 2PZ 0.00000 -0.00331 0.00000 0.00000 0.99131 6 3S 0.00000 0.07162 0.00000 0.00000 -0.00044 7 3PX 0.00000 0.00000 0.00000 0.02846 0.00000 8 3PY 0.00000 0.00000 0.02846 0.00000 0.00000 9 3PZ 0.00000 -0.00053 0.00000 0.00000 0.02772 10 4S 0.00000 -0.01316 0.00000 0.00000 0.00081 11 4PX 0.00000 0.00000 0.00000 -0.00931 0.00000 12 4PY 0.00000 0.00000 -0.00931 0.00000 0.00000 13 4PZ 0.00000 0.00069 0.00000 0.00000 -0.00814 14 5XX 0.00009 -0.01554 0.00000 0.00000 0.00002 15 5YY -0.00009 -0.01554 0.00000 0.00000 0.00002 16 5ZZ 0.00000 -0.01559 0.00000 0.00000 -0.00024 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00018 0.00000 19 5YZ 0.00000 0.00000 -0.00018 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0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00043 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00053 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.58917 82 2PX 0.00000 0.92929 83 2PY 0.00000 0.00000 0.51405 84 2PZ 0.00000 0.00000 0.00000 0.90303 85 3S 0.43862 0.00000 0.00000 0.00000 0.56177 86 3PX 0.00000 0.31554 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.17999 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.30725 0.00000 89 4XX 0.00307 0.00000 0.00000 0.00000 0.00462 90 4YY 0.00761 0.00000 0.00000 0.00000 0.01169 91 4ZZ 0.00338 0.00000 0.00000 0.00000 0.00509 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PX 0.42941 87 3PY 0.00000 0.25274 88 3PZ 0.00000 0.00000 0.41898 89 4XX 0.00000 0.00000 0.00000 0.00027 90 4YY 0.00000 0.00000 0.00000 0.00011 0.00071 91 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00012 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 4ZZ 0.00029 92 4XY 0.00000 0.00002 93 4XZ 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00002 Gross orbital populations: 1 1 1 Cl 1S 1.99869 2 2S 1.98932 3 2PX 1.98987 4 2PY 1.98987 5 2PZ 1.99101 6 3S 1.62664 7 3PX 1.03394 8 3PY 1.03394 9 3PZ 1.13605 10 4S 0.47148 11 4PX 0.45907 12 4PY 0.45907 13 4PZ 0.46741 14 5XX -0.02126 15 5YY -0.02126 16 5ZZ -0.02169 17 5XY 0.00016 18 5XZ 0.00014 19 5YZ 0.00014 20 2 F 1S 1.99365 21 2S 0.99508 22 2PX 1.25563 23 2PY 1.25563 24 2PZ 0.63487 25 3S 0.96911 26 3PX 0.73976 27 3PY 0.73976 28 3PZ 0.41807 29 4XX 0.00885 30 4YY 0.00885 31 4ZZ 0.02281 32 4XY 0.00000 33 4XZ 0.00003 34 4YZ 0.00003 35 3 F 1S 1.99364 36 2S 0.98756 37 2PX 1.24506 38 2PY 0.70060 39 2PZ 1.21062 40 3S 0.98027 41 3PX 0.74609 42 3PY 0.46525 43 3PZ 0.72811 44 4XX 0.00769 45 4YY 0.02036 46 4ZZ 0.00849 47 4XY 0.00003 48 4XZ 0.00000 49 4YZ 0.00004 50 4 F 1S 1.99364 51 2S 0.98756 52 2PX 0.70060 53 2PY 1.24506 54 2PZ 1.21062 55 3S 0.98027 56 3PX 0.46525 57 3PY 0.74609 58 3PZ 0.72811 59 4XX 0.02036 60 4YY 0.00769 61 4ZZ 0.00849 62 4XY 0.00003 63 4XZ 0.00004 64 4YZ 0.00000 65 5 F 1S 1.99364 66 2S 0.98756 67 2PX 0.70060 68 2PY 1.24506 69 2PZ 1.21062 70 3S 0.98027 71 3PX 0.46525 72 3PY 0.74609 73 3PZ 0.72811 74 4XX 0.02036 75 4YY 0.00769 76 4ZZ 0.00849 77 4XY 0.00003 78 4XZ 0.00004 79 4YZ 0.00000 80 6 F 1S 1.99364 81 2S 0.98756 82 2PX 1.24506 83 2PY 0.70060 84 2PZ 1.21062 85 3S 0.98027 86 3PX 0.74609 87 3PY 0.46525 88 3PZ 0.72811 89 4XX 0.00769 90 4YY 0.02036 91 4ZZ 0.00849 92 4XY 0.00003 93 4XZ 0.00000 94 4YZ 0.00004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.384648 0.035217 0.040681 0.040681 0.040681 0.040681 2 F 0.035217 9.007399 -0.000118 -0.000118 -0.000118 -0.000118 3 F 0.040681 -0.000118 9.053371 -0.000059 -0.000059 0.000000 4 F 0.040681 -0.000118 -0.000059 9.053371 0.000000 -0.000059 5 F 0.040681 -0.000118 -0.000059 0.000000 9.053371 -0.000059 6 F 0.040681 -0.000118 0.000000 -0.000059 -0.000059 9.053371 Mulliken charges: 1 1 Cl 0.417412 2 F -0.042146 3 F -0.093817 4 F -0.093817 5 F -0.093817 6 F -0.093817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.417412 2 F -0.042146 3 F -0.093817 4 F -0.093817 5 F -0.093817 6 F -0.093817 Electronic spatial extent (au): = 1222.2950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6607 Tot= 0.6607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6175 YY= -39.6175 ZZ= -34.8483 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.5897 ZZ= 3.1795 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.8468 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4933 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4933 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.5147 YYYY= -421.5147 ZZZZ= -181.1120 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -146.8149 XXZZ= -106.2547 YYZZ= -106.2547 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.556132089259D+02 E-N=-2.793506773030D+03 KE= 9.531466402593D+02 Symmetry A1 KE= 6.431492071895D+02 Symmetry A2 KE= 1.327576149831D+01 Symmetry B1 KE= 1.483608357857D+02 Symmetry B2 KE= 1.483608357857D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.789816 136.909768 2 (A1)--O -24.788200 37.091763 3 (E)--O -24.763078 37.090942 4 (E)--O -24.763078 37.090942 5 (A1)--O -24.763077 37.091356 6 (B2)--O -24.763076 37.092614 7 (A1)--O -9.688196 21.566528 8 (E)--O -7.447677 20.556859 9 (E)--O -7.447677 20.556859 10 (A1)--O -7.445341 20.562337 11 (A1)--O -1.175025 4.053044 12 (A1)--O -1.155366 4.029322 13 (E)--O -1.154717 4.040120 14 (E)--O -1.154717 4.040120 15 (B2)--O -1.154448 4.053698 16 (A1)--O -0.951702 3.433892 17 (E)--O -0.485543 2.516026 18 (E)--O -0.485543 2.516026 19 (A1)--O -0.481048 2.553949 20 (E)--O -0.441595 3.339163 21 (E)--O -0.441595 3.339163 22 (B1)--O -0.422877 3.310496 23 (A1)--O -0.422067 3.312963 24 (E)--O -0.422020 3.319481 25 (E)--O -0.422020 3.319481 26 (B2)--O -0.421922 3.316790 27 (A2)--O -0.421430 3.327385 28 (E)--O -0.420962 3.317826 29 (E)--O -0.420962 3.317826 30 (A1)--O -0.405308 3.267822 31 (B2)--O -0.404283 3.238758 32 (A1)--V -0.372263 3.322735 33 (E)--V -0.350085 3.417631 34 (E)--V -0.350085 3.417631 35 (A1)--V 0.278524 2.392110 36 (A1)--V 0.368326 2.646527 37 (E)--V 0.392780 2.756138 38 (E)--V 0.392780 2.756138 39 (B2)--V 0.635342 2.565270 40 (A1)--V 0.656575 2.580222 41 (B1)--V 0.691144 2.630999 42 (E)--V 0.692853 2.629686 43 (E)--V 0.692853 2.629686 44 (B2)--V 0.915982 2.382569 45 (A1)--V 0.928479 2.469103 46 (A1)--V 0.971839 2.851871 47 (E)--V 0.974565 2.791499 48 (E)--V 0.974565 2.791499 49 (E)--V 1.132115 4.505606 50 (E)--V 1.132115 4.505606 51 (B1)--V 1.141853 4.517865 52 (B2)--V 1.145529 4.528069 53 (A1)--V 1.146154 4.533752 54 (E)--V 1.146494 4.529245 55 (E)--V 1.146494 4.529245 56 (E)--V 1.147989 4.531438 57 (E)--V 1.147989 4.531438 58 (A2)--V 1.152439 4.524936 59 (B2)--V 1.166051 4.514578 60 (A1)--V 1.218048 4.475946 61 (E)--V 1.366655 4.297895 62 (E)--V 1.366655 4.297895 63 (A1)--V 1.389776 4.359200 64 (A1)--V 1.798192 2.810150 65 (E)--V 1.798221 2.800786 66 (E)--V 1.798221 2.800786 67 (B2)--V 1.807848 2.804444 68 (E)--V 1.812615 2.801642 69 (E)--V 1.812615 2.801642 70 (B2)--V 1.814052 2.800189 71 (E)--V 1.814272 2.800245 72 (E)--V 1.814272 2.800245 73 (A2)--V 1.815070 2.799972 74 (B1)--V 1.815203 2.800178 75 (B1)--V 1.823423 2.800000 76 (B2)--V 1.823431 2.800004 77 (A1)--V 1.831056 2.844952 78 (E)--V 1.838067 2.800662 79 (E)--V 1.838067 2.800662 80 (A2)--V 1.838311 2.799999 81 (B1)--V 1.838325 2.800002 82 (E)--V 1.838332 2.800005 83 (E)--V 1.838332 2.800005 84 (B2)--V 1.838337 2.800008 85 (A1)--V 1.839257 2.810713 86 (A1)--V 1.869680 3.139021 87 (E)--V 1.878842 3.039739 88 (E)--V 1.878842 3.039739 89 (B2)--V 3.359227 10.123581 90 (A1)--V 3.374035 10.180562 91 (A1)--V 3.465324 10.593090 92 (E)--V 3.473177 10.384305 93 (E)--V 3.473177 10.384305 94 (A1)--V 4.117145 14.517005 Total kinetic energy from orbitals= 9.531466402593D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: clf5 optimisation Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -101.62320 2 Cl 1 S Cor( 2S) 2.00000 -9.85353 3 Cl 1 S Val( 3S) 1.99651 -0.95219 4 Cl 1 S Ryd( 4S) 0.00366 0.47223 5 Cl 1 S Ryd( 5S) 0.00000 4.06202 6 Cl 1 px Cor( 2p) 1.99999 -7.44763 7 Cl 1 px Val( 3p) 1.48937 -0.45260 8 Cl 1 px Ryd( 4p) 0.00068 0.40658 9 Cl 1 py Cor( 2p) 1.99999 -7.44763 10 Cl 1 py Val( 3p) 1.48937 -0.45260 11 Cl 1 py Ryd( 4p) 0.00068 0.40658 12 Cl 1 pz Cor( 2p) 2.00000 -7.44534 13 Cl 1 pz Val( 3p) 1.59802 -0.45650 14 Cl 1 pz Ryd( 4p) 0.00100 0.37468 15 Cl 1 dxy Ryd( 3d) 0.00010 0.69288 16 Cl 1 dxz Ryd( 3d) 0.00010 0.69416 17 Cl 1 dyz Ryd( 3d) 0.00010 0.69416 18 Cl 1 dx2y2 Ryd( 3d) 0.00192 0.70739 19 Cl 1 dz2 Ryd( 3d) 0.00118 0.70526 20 F 2 S Cor( 1S) 2.00000 -24.75450 21 F 2 S Val( 2S) 1.99938 -1.20678 22 F 2 S Ryd( 3S) 0.00002 1.09119 23 F 2 S Ryd( 4S) 0.00001 3.26874 24 F 2 px Val( 2p) 1.99608 -0.44181 25 F 2 px Ryd( 3p) 0.00001 1.13979 26 F 2 py Val( 2p) 1.99608 -0.44181 27 F 2 py Ryd( 3p) 0.00001 1.13979 28 F 2 pz Val( 2p) 1.04676 -0.40700 29 F 2 pz Ryd( 3p) 0.00008 1.21332 30 F 2 dxy Ryd( 3d) 0.00000 1.82342 31 F 2 dxz Ryd( 3d) 0.00001 1.80127 32 F 2 dyz Ryd( 3d) 0.00001 1.80127 33 F 2 dx2y2 Ryd( 3d) 0.00000 1.82343 34 F 2 dz2 Ryd( 3d) 0.00017 1.80856 35 F 3 S Cor( 1S) 2.00000 -24.72464 36 F 3 S Val( 2S) 1.99923 -1.19128 37 F 3 S Ryd( 3S) 0.00009 1.10691 38 F 3 S Ryd( 4S) 0.00000 3.29430 39 F 3 px Val( 2p) 1.99178 -0.42193 40 F 3 px Ryd( 3p) 0.00002 1.15509 41 F 3 py Val( 2p) 1.16432 -0.39246 42 F 3 py Ryd( 3p) 0.00014 1.23778 43 F 3 pz Val( 2p) 1.93890 -0.42019 44 F 3 pz Ryd( 3p) 0.00001 1.15228 45 F 3 dxy Ryd( 3d) 0.00002 1.81970 46 F 3 dxz Ryd( 3d) 0.00000 1.83785 47 F 3 dyz Ryd( 3d) 0.00002 1.81755 48 F 3 dx2y2 Ryd( 3d) 0.00012 1.83129 49 F 3 dz2 Ryd( 3d) 0.00003 1.83462 50 F 4 S Cor( 1S) 2.00000 -24.72464 51 F 4 S Val( 2S) 1.99923 -1.19128 52 F 4 S Ryd( 3S) 0.00009 1.10691 53 F 4 S Ryd( 4S) 0.00000 3.29430 54 F 4 px Val( 2p) 1.16432 -0.39246 55 F 4 px Ryd( 3p) 0.00014 1.23778 56 F 4 py Val( 2p) 1.99178 -0.42193 57 F 4 py Ryd( 3p) 0.00002 1.15509 58 F 4 pz Val( 2p) 1.93890 -0.42019 59 F 4 pz Ryd( 3p) 0.00001 1.15228 60 F 4 dxy Ryd( 3d) 0.00002 1.81970 61 F 4 dxz Ryd( 3d) 0.00002 1.81755 62 F 4 dyz Ryd( 3d) 0.00000 1.83785 63 F 4 dx2y2 Ryd( 3d) 0.00012 1.83129 64 F 4 dz2 Ryd( 3d) 0.00003 1.83462 65 F 5 S Cor( 1S) 2.00000 -24.72464 66 F 5 S Val( 2S) 1.99923 -1.19128 67 F 5 S Ryd( 3S) 0.00009 1.10691 68 F 5 S Ryd( 4S) 0.00000 3.29430 69 F 5 px Val( 2p) 1.16432 -0.39246 70 F 5 px Ryd( 3p) 0.00014 1.23778 71 F 5 py Val( 2p) 1.99178 -0.42193 72 F 5 py Ryd( 3p) 0.00002 1.15509 73 F 5 pz Val( 2p) 1.93890 -0.42019 74 F 5 pz Ryd( 3p) 0.00001 1.15228 75 F 5 dxy Ryd( 3d) 0.00002 1.81970 76 F 5 dxz Ryd( 3d) 0.00002 1.81755 77 F 5 dyz Ryd( 3d) 0.00000 1.83785 78 F 5 dx2y2 Ryd( 3d) 0.00012 1.83129 79 F 5 dz2 Ryd( 3d) 0.00003 1.83462 80 F 6 S Cor( 1S) 2.00000 -24.72464 81 F 6 S Val( 2S) 1.99923 -1.19128 82 F 6 S Ryd( 3S) 0.00009 1.10691 83 F 6 S Ryd( 4S) 0.00000 3.29430 84 F 6 px Val( 2p) 1.99178 -0.42193 85 F 6 px Ryd( 3p) 0.00002 1.15509 86 F 6 py Val( 2p) 1.16432 -0.39246 87 F 6 py Ryd( 3p) 0.00014 1.23778 88 F 6 pz Val( 2p) 1.93890 -0.42019 89 F 6 pz Ryd( 3p) 0.00001 1.15228 90 F 6 dxy Ryd( 3d) 0.00002 1.81970 91 F 6 dxz Ryd( 3d) 0.00000 1.83785 92 F 6 dyz Ryd( 3d) 0.00002 1.81755 93 F 6 dx2y2 Ryd( 3d) 0.00012 1.83129 94 F 6 dz2 Ryd( 3d) 0.00003 1.83462 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.41735 9.99998 6.57327 0.00940 16.58265 F 2 -0.03862 2.00000 7.03830 0.00032 9.03862 F 3 -0.09468 2.00000 7.09423 0.00045 9.09468 F 4 -0.09468 2.00000 7.09423 0.00045 9.09468 F 5 -0.09468 2.00000 7.09423 0.00045 9.09468 F 6 -0.09468 2.00000 7.09423 0.00045 9.09468 ======================================================================= * Total * 0.00000 19.99998 41.98849 0.01153 62.00000 Natural Population -------------------------------------------------------- Core 19.99998 ( 99.9999% of 20) Valence 41.98849 ( 99.9726% of 42) Natural Minimal Basis 61.98847 ( 99.9814% of 62) Natural Rydberg Basis 0.01153 ( 0.0186% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 2.00)3p( 4.58) F 2 [core]2S( 2.00)2p( 5.04) F 3 [core]2S( 2.00)2p( 5.10) F 4 [core]2S( 2.00)2p( 5.10) F 5 [core]2S( 2.00)2p( 5.10) F 6 [core]2S( 2.00)2p( 5.10) 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 59.58971 2.41029 10 5 0 16 5 5 0.39 2(2) 1.90 59.58971 2.41029 10 5 0 16 5 5 0.39 3(1) 1.80 59.58971 2.41029 10 5 0 16 5 5 0.39 4(2) 1.80 59.58971 2.41029 10 5 0 16 5 5 0.39 5(1) 1.70 59.90625 2.09375 10 4 0 16 4 4 0.45 6(2) 1.70 59.58971 2.41029 10 5 0 16 5 5 0.39 7(3) 1.70 59.90625 2.09375 10 4 0 16 4 4 0.45 8(4) 1.70 59.58971 2.41029 10 5 0 16 5 5 0.39 9(5) 1.70 59.90625 2.09375 10 4 0 16 4 4 0.45 10(6) 1.70 59.58971 2.41029 10 5 0 16 5 5 0.39 11(7) 1.70 59.90625 2.09375 10 4 0 16 4 4 0.45 12(8) 1.70 59.58971 2.41029 10 5 0 16 5 5 0.39 13(9) 1.70 59.90625 2.09375 10 4 0 16 4 4 0.45 14(1) 1.60 59.90625 2.09375 10 4 0 16 3 4 0.45 15(2) 1.60 59.58971 2.41029 10 5 0 16 5 5 0.39 16(3) 1.60 59.90625 2.09375 10 4 0 16 3 4 0.45 17(4) 1.60 59.58971 2.41029 10 5 0 16 5 5 0.39 18(5) 1.60 59.90625 2.09375 10 4 0 16 3 4 0.45 19(6) 1.60 59.58971 2.41029 10 5 0 16 5 5 0.39 20(7) 1.60 59.90625 2.09375 10 4 0 16 3 4 0.45 21(8) 1.60 59.58971 2.41029 10 5 0 16 5 5 0.39 22(9) 1.60 59.90625 2.09375 10 4 0 16 3 4 0.45 23(1) 1.50 59.74108 2.25892 10 2 0 19 2 3 0.45 24(2) 1.50 59.60534 2.39466 10 2 0 19 2 3 0.45 25(3) 1.50 59.60534 2.39466 10 2 0 19 2 3 0.45 26(4) 1.50 59.60534 2.39466 10 2 0 19 2 3 0.45 27(5) 1.50 59.60534 2.39466 10 2 0 19 2 3 0.45 28(6) 1.50 59.60534 2.39466 10 2 0 19 2 3 0.45 29(7) 1.50 59.60534 2.39466 10 2 0 19 2 3 0.45 30(8) 1.50 59.60534 2.39466 10 2 0 19 2 3 0.45 31(9) 1.50 59.60534 2.39466 10 2 0 19 2 3 0.45 32(1) 1.70 59.90625 2.09375 10 4 0 16 4 4 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99998 (100.000% of 20) Valence Lewis 39.90627 ( 95.015% of 42) ================== ============================ Total Lewis 59.90625 ( 96.623% of 62) ----------------------------------------------------- Valence non-Lewis 2.08811 ( 3.368% of 62) Rydberg non-Lewis 0.00564 ( 0.009% of 62) ================== ============================ Total non-Lewis 2.09375 ( 3.377% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.66135) BD ( 1)Cl 1 - F 2 ( 55.74%) 0.7466*Cl 1 s( 9.70%)p 7.81( 75.69%)d 1.51( 14.61%) 0.0000 0.0000 -0.0795 0.3011 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8597 0.1335 0.0000 0.0000 0.0000 0.2685 -0.2721 ( 44.26%) 0.6653* F 2 s( 0.04%)p99.99( 99.95%)d 0.27( 0.01%) 0.0000 -0.0205 -0.0013 0.0019 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0107 2. (1.59895) BD ( 1)Cl 1 - F 4 ( 41.74%) 0.6461*Cl 1 s( 14.74%)p 4.43( 65.30%)d 1.35( 19.96%) 0.0000 0.0000 -0.0335 -0.3825 0.0005 0.0000 0.7071 0.0010 0.0000 0.0000 0.0000 0.0000 0.3549 -0.1643 0.0000 -0.0030 0.0000 -0.3232 0.3085 ( 58.26%) 0.7633* F 4 s( 0.05%)p99.99( 99.94%)d 0.17( 0.01%) 0.0000 -0.0229 -0.0023 0.0016 -0.9846 -0.0052 0.0000 0.0000 0.1728 0.0011 0.0000 0.0012 0.0000 -0.0083 0.0048 3. (1.59895) BD ( 1)Cl 1 - F 5 ( 41.74%) 0.6461*Cl 1 s( 14.74%)p 4.43( 65.30%)d 1.35( 19.96%) 0.0000 0.0000 0.0335 0.3825 -0.0005 0.0000 0.7071 0.0010 0.0000 0.0000 0.0000 0.0000 -0.3549 0.1643 0.0000 -0.0030 0.0000 0.3232 -0.3085 ( 58.26%) 0.7633* F 5 s( 0.05%)p99.99( 99.94%)d 0.17( 0.01%) 0.0000 0.0229 0.0023 -0.0016 -0.9846 -0.0052 0.0000 0.0000 -0.1728 -0.0011 0.0000 0.0012 0.0000 0.0083 -0.0048 4. (1.74706) BD ( 1) F 3 - F 6 ( 50.00%) 0.7071* F 3 s( 0.07%)p99.99( 99.93%)d 0.05( 0.00%) 0.0000 -0.0248 -0.0089 0.0003 0.0000 0.0000 0.9900 0.0118 0.1380 0.0012 0.0000 0.0000 -0.0007 0.0051 0.0030 ( 50.00%) 0.7071* F 6 s( 0.07%)p99.99( 99.93%)d 0.05( 0.00%) 0.0000 -0.0248 -0.0089 0.0003 0.0000 0.0000 -0.9900 -0.0118 0.1380 0.0012 0.0000 0.0000 0.0007 0.0051 0.0030 5. (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 6. (2.00000) 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 7. (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 8. (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 9. (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 10. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99998) LP ( 1)Cl 1 s( 99.14%)p 0.01( 0.86%)d 0.00( 0.00%) 0.0000 0.0000 0.9957 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0926 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0005 16. (1.99989) LP ( 1) F 2 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.00%) 0.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0206 0.0007 0.0000 0.0000 0.0000 0.0000 0.0070 17. (1.99610) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 0.0000 18. (1.99610) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 19. (1.99989) LP ( 1) F 3 s( 99.61%)p 0.00( 0.38%)d 0.00( 0.00%) 0.0000 0.9981 -0.0001 0.0000 0.0000 0.0000 0.0324 -0.0008 -0.0527 0.0003 0.0000 0.0000 0.0017 -0.0054 -0.0027 20. (1.99181) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0002 0.0000 0.0000 0.0000 21. (1.96241) LP ( 3) F 3 s( 0.32%)p99.99( 99.68%)d 0.00( 0.00%) 0.0000 0.0566 0.0010 -0.0001 0.0000 0.0000 -0.1364 0.0001 0.9890 -0.0024 0.0000 0.0000 -0.0027 -0.0009 -0.0003 22. (1.99989) LP ( 1) F 4 s( 99.61%)p 0.00( 0.38%)d 0.00( 0.00%) 0.0000 0.9981 -0.0001 0.0000 -0.0325 0.0008 0.0000 0.0000 -0.0526 0.0003 0.0000 -0.0017 0.0000 0.0054 -0.0027 23. (1.99181) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0028 0.0000 0.0000 0.0027 0.0000 0.0002 0.0000 0.0000 24. (1.96344) LP ( 3) F 4 s( 0.33%)p99.99( 99.67%)d 0.00( 0.00%) 0.0000 0.0575 0.0013 -0.0001 0.1713 0.0004 0.0000 0.0000 0.9835 -0.0024 0.0000 0.0026 0.0000 0.0011 -0.0004 25. (1.99989) LP ( 1) F 5 s( 99.61%)p 0.00( 0.38%)d 0.00( 0.00%) 0.0000 0.9981 -0.0001 0.0000 0.0325 -0.0008 0.0000 0.0000 -0.0526 0.0003 0.0000 0.0017 0.0000 0.0054 -0.0027 26. (1.99181) LP ( 2) F 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0028 0.0000 0.0000 -0.0027 0.0000 0.0002 0.0000 0.0000 27. (1.96344) LP ( 3) F 5 s( 0.33%)p99.99( 99.67%)d 0.00( 0.00%) 0.0000 0.0575 0.0013 -0.0001 -0.1713 -0.0004 0.0000 0.0000 0.9835 -0.0024 0.0000 -0.0026 0.0000 0.0011 -0.0004 28. (1.99989) LP ( 1) F 6 s( 99.61%)p 0.00( 0.38%)d 0.00( 0.00%) 0.0000 0.9981 -0.0001 0.0000 0.0000 0.0000 -0.0324 0.0008 -0.0527 0.0003 0.0000 0.0000 -0.0017 -0.0054 -0.0027 29. (1.99181) LP ( 2) F 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0027 0.0002 0.0000 0.0000 0.0000 30. (1.96241) LP ( 3) F 6 s( 0.32%)p99.99( 99.68%)d 0.00( 0.00%) 0.0000 0.0566 0.0010 -0.0001 0.0000 0.0000 0.1364 -0.0001 0.9890 -0.0024 0.0000 0.0000 0.0027 -0.0009 -0.0003 31. (1.48941) RY ( 1)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 32. (0.00271) RY*( 2)Cl 1 s( 20.97%)p 0.34( 7.05%)d 3.43( 71.98%) 0.0000 0.0000 0.0002 0.4579 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.2655 0.0000 0.0000 0.0000 -0.8317 -0.1678 33. (0.00067) RY*( 3)Cl 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0364 0.0000 0.0000 34. (0.00067) RY*( 4)Cl 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0358 0.0000 0.0000 0.0000 35. (0.00054) RY*( 5)Cl 1 s( 8.59%)p 3.05( 26.22%)d 7.59( 65.19%) 0.0000 0.0000 -0.0006 0.2931 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.5118 0.0000 0.0000 0.0000 0.1654 0.7903 36. (0.00014) RY*( 6)Cl 1 s( 32.12%)p 1.86( 59.59%)d 0.26( 8.29%) 0.0000 0.0000 0.0000 0.5667 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 -0.7719 0.0000 0.0000 0.0000 0.0076 0.2878 37. (0.00010) RY*( 7)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00007) RY*( 8)Cl 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 39. (0.00007) RY*( 9)Cl 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 40. (0.00000) RY*(10)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 41. (0.00006) RY*( 1) F 2 s( 19.30%)p 0.69( 13.41%)d 3.49( 67.29%) 42. (0.00003) RY*( 2) F 2 s( 51.66%)p 0.68( 34.88%)d 0.26( 13.46%) 43. (0.00000) RY*( 3) F 2 s( 0.00%)p 1.00(100.00%) 44. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 5) F 2 s( 46.41%)p 1.11( 51.45%)d 0.05( 2.14%) 46. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*( 8) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(10) F 2 s( 82.64%)p 0.00( 0.27%)d 0.21( 17.10%) 51. (0.00012) RY*( 1) F 3 s( 47.16%)p 0.92( 43.55%)d 0.20( 9.29%) 0.0000 0.0011 0.6803 0.0937 0.0000 0.0000 0.0120 -0.6598 0.0013 -0.0030 0.0000 0.0000 0.0147 0.2636 0.1522 52. (0.00000) RY*( 2) F 3 s( 99.53%)p 0.00( 0.39%)d 0.00( 0.08%) 53. (0.00000) RY*( 3) F 3 s( 0.00%)p 1.00(100.00%) 54. (0.00000) RY*( 4) F 3 s( 48.46%)p 1.06( 51.54%)d 0.00( 0.00%) 55. (0.00000) RY*( 5) F 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 56. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 57. (0.00000) RY*( 7) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00000) RY*( 8) F 3 s( 0.01%)p 0.97( 0.01%)d99.99( 99.98%) 59. (0.00000) RY*( 9) F 3 s( 3.71%)p 0.94( 3.47%)d25.04( 92.82%) 60. (0.00000) RY*(10) F 3 s( 1.12%)p 0.94( 1.05%)d87.06( 97.82%) 61. (0.00014) RY*( 1) F 4 s( 46.38%)p 0.94( 43.79%)d 0.21( 9.83%) 0.0000 0.0014 0.6727 0.1063 -0.0019 0.6617 0.0000 0.0000 -0.0005 0.0016 0.0000 0.0091 0.0000 -0.2712 0.1572 62. (0.00000) RY*( 2) F 4 s( 99.39%)p 0.01( 0.50%)d 0.00( 0.11%) 63. (0.00000) RY*( 3) F 4 s( 49.16%)p 1.03( 50.84%)d 0.00( 0.00%) 64. (0.00000) RY*( 4) F 4 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 5) F 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 67. (0.00000) RY*( 7) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00( 99.99%) 68. (0.00000) RY*( 8) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00000) RY*( 9) F 4 s( 3.89%)p 0.96( 3.74%)d23.75( 92.37%) 70. (0.00000) RY*(10) F 4 s( 1.18%)p 0.96( 1.14%)d82.78( 97.68%) 71. (0.00014) RY*( 1) F 5 s( 46.38%)p 0.94( 43.79%)d 0.21( 9.83%) 0.0000 0.0014 0.6727 0.1063 0.0019 -0.6617 0.0000 0.0000 -0.0005 0.0016 0.0000 -0.0091 0.0000 -0.2712 0.1572 72. (0.00000) RY*( 2) F 5 s( 99.39%)p 0.01( 0.50%)d 0.00( 0.11%) 73. (0.00000) RY*( 3) F 5 s( 49.16%)p 1.03( 50.84%)d 0.00( 0.00%) 74. (0.00000) RY*( 4) F 5 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 5) F 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 76. (0.00000) RY*( 6) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 77. (0.00000) RY*( 7) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00( 99.99%) 78. (0.00000) RY*( 8) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 79. (0.00000) RY*( 9) F 5 s( 3.89%)p 0.96( 3.74%)d23.75( 92.37%) 80. (0.00000) RY*(10) F 5 s( 1.18%)p 0.96( 1.14%)d82.78( 97.68%) 81. (0.00012) RY*( 1) F 6 s( 47.16%)p 0.92( 43.55%)d 0.20( 9.29%) 0.0000 0.0011 0.6803 0.0937 0.0000 0.0000 -0.0120 0.6598 0.0013 -0.0030 0.0000 0.0000 -0.0147 0.2636 0.1522 82. (0.00000) RY*( 2) F 6 s( 99.53%)p 0.00( 0.39%)d 0.00( 0.08%) 83. (0.00000) RY*( 3) F 6 s( 0.00%)p 1.00(100.00%) 84. (0.00000) RY*( 4) F 6 s( 48.46%)p 1.06( 51.54%)d 0.00( 0.00%) 85. (0.00000) RY*( 5) F 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 86. (0.00000) RY*( 6) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 87. (0.00000) RY*( 7) F 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 88. (0.00000) RY*( 8) F 6 s( 0.01%)p 0.97( 0.01%)d99.99( 99.98%) 89. (0.00000) RY*( 9) F 6 s( 3.71%)p 0.94( 3.47%)d25.04( 92.82%) 90. (0.00000) RY*(10) F 6 s( 1.12%)p 0.94( 1.05%)d87.06( 97.82%) 91. (0.55819) BD*( 1)Cl 1 - F 2 ( 44.26%) 0.6653*Cl 1 s( 9.70%)p 7.81( 75.69%)d 1.51( 14.61%) 0.0000 0.0000 0.0795 -0.3011 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8597 -0.1335 0.0000 0.0000 0.0000 -0.2685 0.2721 ( 55.74%) -0.7466* F 2 s( 0.04%)p99.99( 99.95%)d 0.27( 0.01%) 0.0000 0.0205 0.0013 -0.0019 0.0000 0.0000 0.0000 0.0000 0.9997 0.0062 0.0000 0.0000 0.0000 0.0000 0.0107 92. (0.49805) BD*( 1)Cl 1 - F 4 ( 58.26%) 0.7633*Cl 1 s( 14.74%)p 4.43( 65.30%)d 1.35( 19.96%) 0.0000 0.0000 -0.0335 -0.3825 0.0005 0.0000 0.7071 0.0010 0.0000 0.0000 0.0000 0.0000 0.3549 -0.1643 0.0000 -0.0030 0.0000 -0.3232 0.3085 ( 41.74%) -0.6461* F 4 s( 0.05%)p99.99( 99.94%)d 0.17( 0.01%) 0.0000 -0.0229 -0.0023 0.0016 -0.9846 -0.0052 0.0000 0.0000 0.1728 0.0011 0.0000 0.0012 0.0000 -0.0083 0.0048 93. (0.49805) BD*( 1)Cl 1 - F 5 ( 58.26%) 0.7633*Cl 1 s( 14.74%)p 4.43( 65.30%)d 1.35( 19.96%) 0.0000 0.0000 0.0335 0.3825 -0.0005 0.0000 0.7071 0.0010 0.0000 0.0000 0.0000 0.0000 -0.3549 0.1643 0.0000 -0.0030 0.0000 0.3232 -0.3085 ( 41.74%) -0.6461* F 5 s( 0.05%)p99.99( 99.94%)d 0.17( 0.01%) 0.0000 0.0229 0.0023 -0.0016 -0.9846 -0.0052 0.0000 0.0000 -0.1728 -0.0011 0.0000 0.0012 0.0000 0.0083 -0.0048 94. (0.53381) BD*( 1) F 3 - F 6 ( 50.00%) 0.7071* F 3 s( 0.07%)p99.99( 99.93%)d 0.05( 0.00%) 0.0000 -0.0248 -0.0089 0.0003 0.0000 0.0000 0.9900 0.0118 0.1380 0.0012 0.0000 0.0000 -0.0007 0.0051 0.0030 ( 50.00%) -0.7071* F 6 s( 0.07%)p99.99( 99.93%)d 0.05( 0.00%) 0.0000 -0.0248 -0.0089 0.0003 0.0000 0.0000 -0.9900 -0.0118 0.1380 0.0012 0.0000 0.0000 0.0007 0.0051 0.0030 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 2 180.0 0.0 0.0 0.0 180.0 -- -- -- 2. BD ( 1)Cl 1 - F 4 90.0 180.0 105.1 180.0 15.1 100.0 0.0 10.0 3. BD ( 1)Cl 1 - F 5 90.0 0.0 105.1 0.0 15.1 100.0 180.0 10.0 4. BD ( 1) F 3 - F 6 90.0 270.0 97.9 270.0 7.9 97.9 90.0 7.9 17. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 20. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 3) F 3 -- -- 7.9 270.0 -- -- -- -- 23. LP ( 2) F 4 -- -- 90.0 90.0 -- -- -- -- 24. LP ( 3) F 4 -- -- 9.9 0.0 -- -- -- -- 26. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 27. LP ( 3) F 5 -- -- 9.9 180.0 -- -- -- -- 29. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 30. LP ( 3) F 6 -- -- 7.9 90.0 -- -- -- -- 31. RY ( 1)Cl 1 -- -- 90.0 90.0 -- -- -- -- 91. BD*( 1)Cl 1 - F 2 180.0 0.0 0.0 0.0 180.0 -- -- -- 92. BD*( 1)Cl 1 - F 4 90.0 180.0 105.1 180.0 15.1 100.0 0.0 10.0 93. BD*( 1)Cl 1 - F 5 90.0 0.0 105.1 0.0 15.1 100.0 180.0 10.0 94. BD*( 1) F 3 - F 6 90.0 270.0 97.9 270.0 7.9 97.9 90.0 7.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 32. RY*( 2)Cl 1 1.26 0.96 0.034 1. BD ( 1)Cl 1 - F 2 / 35. RY*( 5)Cl 1 1.53 0.90 0.036 1. BD ( 1)Cl 1 - F 2 / 42. RY*( 2) F 2 0.79 1.89 0.038 1. BD ( 1)Cl 1 - F 2 / 61. RY*( 1) F 4 1.94 1.56 0.054 1. BD ( 1)Cl 1 - F 2 / 62. RY*( 2) F 4 0.75 3.68 0.051 1. BD ( 1)Cl 1 - F 2 / 69. RY*( 9) F 4 0.69 2.15 0.038 1. BD ( 1)Cl 1 - F 2 / 71. RY*( 1) F 5 1.94 1.56 0.054 1. BD ( 1)Cl 1 - F 2 / 72. RY*( 2) F 5 0.75 3.68 0.051 1. BD ( 1)Cl 1 - F 2 / 79. RY*( 9) F 5 0.69 2.15 0.038 1. BD ( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 2 276.41 0.05 0.113 1. BD ( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 269.59 0.17 0.200 1. BD ( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 269.59 0.17 0.200 2. BD ( 1)Cl 1 - F 4 / 32. RY*( 2)Cl 1 1.20 0.93 0.033 2. BD ( 1)Cl 1 - F 4 / 35. RY*( 5)Cl 1 1.78 0.88 0.039 2. BD ( 1)Cl 1 - F 4 / 42. RY*( 2) F 2 0.69 1.87 0.036 2. BD ( 1)Cl 1 - F 4 / 61. RY*( 1) F 4 1.85 1.54 0.053 2. BD ( 1)Cl 1 - F 4 / 62. RY*( 2) F 4 0.66 3.66 0.049 2. BD ( 1)Cl 1 - F 4 / 69. RY*( 9) F 4 0.51 2.12 0.033 2. BD ( 1)Cl 1 - F 4 / 71. RY*( 1) F 5 2.65 1.54 0.064 2. BD ( 1)Cl 1 - F 4 / 72. RY*( 2) F 5 0.82 3.66 0.055 2. BD ( 1)Cl 1 - F 4 / 79. RY*( 9) F 5 0.75 2.12 0.040 2. BD ( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 2 667.80 0.03 0.132 2. BD ( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 4 188.92 0.15 0.154 2. BD ( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 311.60 0.15 0.198 3. BD ( 1)Cl 1 - F 5 / 32. RY*( 2)Cl 1 1.20 0.93 0.033 3. BD ( 1)Cl 1 - F 5 / 35. RY*( 5)Cl 1 1.78 0.88 0.039 3. BD ( 1)Cl 1 - F 5 / 42. RY*( 2) F 2 0.69 1.87 0.036 3. BD ( 1)Cl 1 - F 5 / 61. RY*( 1) F 4 2.65 1.54 0.064 3. BD ( 1)Cl 1 - F 5 / 62. RY*( 2) F 4 0.82 3.66 0.055 3. BD ( 1)Cl 1 - F 5 / 69. RY*( 9) F 4 0.75 2.12 0.040 3. BD ( 1)Cl 1 - F 5 / 71. RY*( 1) F 5 1.85 1.54 0.053 3. BD ( 1)Cl 1 - F 5 / 72. RY*( 2) F 5 0.66 3.66 0.049 3. BD ( 1)Cl 1 - F 5 / 79. RY*( 9) F 5 0.51 2.12 0.033 3. BD ( 1)Cl 1 - F 5 / 91. BD*( 1)Cl 1 - F 2 667.80 0.03 0.132 3. BD ( 1)Cl 1 - F 5 / 92. BD*( 1)Cl 1 - F 4 311.60 0.15 0.198 3. BD ( 1)Cl 1 - F 5 / 93. BD*( 1)Cl 1 - F 5 188.92 0.15 0.154 91. BD*( 1)Cl 1 - F 2 / 35. RY*( 5)Cl 1 0.92 0.85 0.047 91. BD*( 1)Cl 1 - F 2 / 36. RY*( 6)Cl 1 0.72 0.73 0.039 91. BD*( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 138.90 0.12 0.158 91. BD*( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 138.90 0.12 0.158 92. BD*( 1)Cl 1 - F 4 / 32. RY*( 2)Cl 1 0.75 0.78 0.043 92. BD*( 1)Cl 1 - F 4 / 35. RY*( 5)Cl 1 0.88 0.73 0.045 92. BD*( 1)Cl 1 - F 4 / 61. RY*( 1) F 4 0.95 1.39 0.065 92. BD*( 1)Cl 1 - F 4 / 69. RY*( 9) F 4 0.58 1.97 0.061 92. BD*( 1)Cl 1 - F 4 / 71. RY*( 1) F 5 0.90 1.39 0.063 93. BD*( 1)Cl 1 - F 5 / 32. RY*( 2)Cl 1 0.75 0.78 0.043 93. BD*( 1)Cl 1 - F 5 / 35. RY*( 5)Cl 1 0.88 0.73 0.045 93. BD*( 1)Cl 1 - F 5 / 61. RY*( 1) F 4 0.90 1.39 0.063 93. BD*( 1)Cl 1 - F 5 / 71. RY*( 1) F 5 0.95 1.39 0.065 93. BD*( 1)Cl 1 - F 5 / 79. RY*( 9) F 5 0.58 1.97 0.061 from unit 1 to unit 2 1. BD ( 1)Cl 1 - F 2 / 51. RY*( 1) F 3 0.52 1.57 0.028 1. BD ( 1)Cl 1 - F 2 / 52. RY*( 2) F 3 0.20 3.68 0.027 1. BD ( 1)Cl 1 - F 2 / 59. RY*( 9) F 3 0.22 2.15 0.021 1. BD ( 1)Cl 1 - F 2 / 60. RY*( 10) F 3 0.07 2.16 0.012 1. BD ( 1)Cl 1 - F 2 / 81. RY*( 1) F 6 0.52 1.57 0.028 1. BD ( 1)Cl 1 - F 2 / 82. RY*( 2) F 6 0.20 3.68 0.027 1. BD ( 1)Cl 1 - F 2 / 89. RY*( 9) F 6 0.22 2.15 0.021 1. BD ( 1)Cl 1 - F 2 / 90. RY*( 10) F 6 0.07 2.16 0.012 2. BD ( 1)Cl 1 - F 4 / 51. RY*( 1) F 3 0.50 1.54 0.028 2. BD ( 1)Cl 1 - F 4 / 52. RY*( 2) F 3 0.23 3.65 0.029 2. BD ( 1)Cl 1 - F 4 / 59. RY*( 9) F 3 0.23 2.13 0.022 2. BD ( 1)Cl 1 - F 4 / 60. RY*( 10) F 3 0.07 2.14 0.012 2. BD ( 1)Cl 1 - F 4 / 81. RY*( 1) F 6 0.50 1.54 0.028 2. BD ( 1)Cl 1 - F 4 / 82. RY*( 2) F 6 0.23 3.65 0.029 2. BD ( 1)Cl 1 - F 4 / 89. RY*( 9) F 6 0.23 2.13 0.022 2. BD ( 1)Cl 1 - F 4 / 90. RY*( 10) F 6 0.07 2.14 0.012 3. BD ( 1)Cl 1 - F 5 / 51. RY*( 1) F 3 0.50 1.54 0.028 3. BD ( 1)Cl 1 - F 5 / 52. RY*( 2) F 3 0.23 3.65 0.029 3. BD ( 1)Cl 1 - F 5 / 59. RY*( 9) F 3 0.23 2.13 0.022 3. BD ( 1)Cl 1 - F 5 / 60. RY*( 10) F 3 0.07 2.14 0.012 3. BD ( 1)Cl 1 - F 5 / 81. RY*( 1) F 6 0.50 1.54 0.028 3. BD ( 1)Cl 1 - F 5 / 82. RY*( 2) F 6 0.23 3.65 0.029 3. BD ( 1)Cl 1 - F 5 / 89. RY*( 9) F 6 0.23 2.13 0.022 3. BD ( 1)Cl 1 - F 5 / 90. RY*( 10) F 6 0.07 2.14 0.012 23. LP ( 2) F 4 / 94. BD*( 1) F 3 - F 6 0.08 0.04 0.002 26. LP ( 2) F 5 / 94. BD*( 1) F 3 - F 6 0.08 0.04 0.002 31. RY ( 1)Cl 1 / 94. BD*( 1) F 3 - F 6 63.91 0.07 0.060 91. BD*( 1)Cl 1 - F 2 / 51. RY*( 1) F 3 0.11 1.51 0.022 91. BD*( 1)Cl 1 - F 2 / 52. RY*( 2) F 3 0.05 3.62 0.023 91. BD*( 1)Cl 1 - F 2 / 81. RY*( 1) F 6 0.11 1.51 0.022 91. BD*( 1)Cl 1 - F 2 / 82. RY*( 2) F 6 0.05 3.62 0.023 92. BD*( 1)Cl 1 - F 4 / 51. RY*( 1) F 3 0.28 1.39 0.035 92. BD*( 1)Cl 1 - F 4 / 52. RY*( 2) F 3 0.10 3.50 0.034 92. BD*( 1)Cl 1 - F 4 / 59. RY*( 9) F 3 0.12 1.98 0.028 92. BD*( 1)Cl 1 - F 4 / 81. RY*( 1) F 6 0.28 1.39 0.035 92. BD*( 1)Cl 1 - F 4 / 82. RY*( 2) F 6 0.10 3.50 0.034 92. BD*( 1)Cl 1 - F 4 / 89. RY*( 9) F 6 0.12 1.98 0.028 93. BD*( 1)Cl 1 - F 5 / 51. RY*( 1) F 3 0.28 1.39 0.035 93. BD*( 1)Cl 1 - F 5 / 52. RY*( 2) F 3 0.10 3.50 0.034 93. BD*( 1)Cl 1 - F 5 / 59. RY*( 9) F 3 0.12 1.98 0.028 93. BD*( 1)Cl 1 - F 5 / 81. RY*( 1) F 6 0.28 1.39 0.035 93. BD*( 1)Cl 1 - F 5 / 82. RY*( 2) F 6 0.10 3.50 0.034 93. BD*( 1)Cl 1 - F 5 / 89. RY*( 9) F 6 0.12 1.98 0.028 from unit 2 to unit 1 4. BD ( 1) F 3 - F 6 / 32. RY*( 2)Cl 1 1.47 1.03 0.037 4. BD ( 1) F 3 - F 6 / 36. RY*( 6)Cl 1 0.30 0.85 0.015 4. BD ( 1) F 3 - F 6 / 91. BD*( 1)Cl 1 - F 2 0.29 0.13 0.006 4. BD ( 1) F 3 - F 6 / 92. BD*( 1)Cl 1 - F 4 0.53 0.25 0.011 4. BD ( 1) F 3 - F 6 / 93. BD*( 1)Cl 1 - F 5 0.53 0.25 0.011 19. LP ( 1) F 3 / 31. RY ( 1)Cl 1 0.41 0.74 0.031 19. LP ( 1) F 3 / 33. RY*( 3)Cl 1 0.08 1.60 0.010 20. LP ( 2) F 3 / 34. RY*( 4)Cl 1 0.14 0.83 0.010 20. LP ( 2) F 3 / 92. BD*( 1)Cl 1 - F 4 0.07 0.27 0.005 20. LP ( 2) F 3 / 93. BD*( 1)Cl 1 - F 5 0.07 0.27 0.005 21. LP ( 3) F 3 / 91. BD*( 1)Cl 1 - F 2 0.36 0.15 0.008 28. LP ( 1) F 6 / 31. RY ( 1)Cl 1 0.41 0.74 0.031 28. LP ( 1) F 6 / 33. RY*( 3)Cl 1 0.08 1.60 0.010 29. LP ( 2) F 6 / 34. RY*( 4)Cl 1 0.14 0.83 0.010 29. LP ( 2) F 6 / 92. BD*( 1)Cl 1 - F 4 0.07 0.27 0.005 29. LP ( 2) F 6 / 93. BD*( 1)Cl 1 - F 5 0.07 0.27 0.005 30. LP ( 3) F 6 / 91. BD*( 1)Cl 1 - F 2 0.36 0.15 0.008 94. BD*( 1) F 3 - F 6 / 33. RY*( 3)Cl 1 0.38 0.79 0.030 within unit 2 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.66135 -0.32394 91(g),92(g),93(g),61(v) 71(v),35(g),32(g),42(g) 62(v),72(v),69(v),79(v) 51(r),81(r),59(r),89(r) 52(r),82(r),60(r),90(r) 2. BD ( 1)Cl 1 - F 4 1.59895 -0.30269 91(g),93(g),92(g),71(v) 61(g),35(g),32(g),72(v) 79(v),42(v),62(g),69(g) 51(r),81(r),59(r),89(r) 52(r),82(r),60(r),90(r) 3. BD ( 1)Cl 1 - F 5 1.59895 -0.30269 91(g),92(g),93(g),61(v) 71(g),35(g),32(g),62(v) 69(v),42(v),72(g),79(g) 51(r),81(r),59(r),89(r) 52(r),82(r),60(r),90(r) 5. CR ( 1)Cl 1 2.00000 -101.62320 6. CR ( 2)Cl 1 2.00000 -9.85353 7. CR ( 3)Cl 1 1.99999 -7.44763 8. CR ( 4)Cl 1 1.99999 -7.44763 9. CR ( 5)Cl 1 2.00000 -7.44534 10. CR ( 1) F 2 2.00000 -24.75450 12. CR ( 1) F 4 2.00000 -24.72463 13. CR ( 1) F 5 2.00000 -24.72463 15. LP ( 1)Cl 1 1.99998 -0.94746 91(g) 16. LP ( 1) F 2 1.99989 -1.20641 17. LP ( 2) F 2 1.99610 -0.44183 18. LP ( 3) F 2 1.99610 -0.44183 31(v) 22. LP ( 1) F 4 1.99989 -1.18804 23. LP ( 2) F 4 1.99181 -0.42196 31(v),94(r) 24. LP ( 3) F 4 1.96344 -0.42394 91(v) 25. LP ( 1) F 5 1.99989 -1.18804 26. LP ( 2) F 5 1.99181 -0.42196 31(v),94(r) 27. LP ( 3) F 5 1.96344 -0.42394 91(v) 31. RY ( 1)Cl 1 1.48941 -0.45253 94(r) 32. RY*( 2)Cl 1 0.00271 0.63173 33. RY*( 3)Cl 1 0.00067 0.40702 34. RY*( 4)Cl 1 0.00067 0.40704 35. RY*( 5)Cl 1 0.00054 0.57616 36. RY*( 6)Cl 1 0.00014 0.45400 37. RY*( 7)Cl 1 0.00010 0.69288 38. RY*( 8)Cl 1 0.00007 0.69366 39. RY*( 9)Cl 1 0.00007 0.69364 40. RY*( 10)Cl 1 0.00000 4.06176 41. RY*( 1) F 2 0.00006 1.80721 42. RY*( 2) F 2 0.00003 1.56330 43. RY*( 3) F 2 0.00000 1.13980 44. RY*( 4) F 2 0.00000 1.13980 45. RY*( 5) F 2 0.00000 1.06128 46. RY*( 6) F 2 0.00000 1.82342 47. RY*( 7) F 2 0.00000 1.80128 48. RY*( 8) F 2 0.00000 1.80128 49. RY*( 9) F 2 0.00000 1.82343 50. RY*( 10) F 2 0.00000 2.95007 61. RY*( 1) F 4 0.00014 1.24021 62. RY*( 2) F 4 0.00000 3.35562 63. RY*( 3) F 4 0.00000 1.05526 64. RY*( 4) F 4 0.00000 1.15511 65. RY*( 5) F 4 0.00000 1.15230 66. RY*( 6) F 4 0.00000 1.81972 67. RY*( 7) F 4 0.00000 1.81756 68. RY*( 8) F 4 0.00000 1.83785 69. RY*( 9) F 4 0.00000 1.82177 70. RY*( 10) F 4 0.00000 1.83206 71. RY*( 1) F 5 0.00014 1.24021 72. RY*( 2) F 5 0.00000 3.35562 73. RY*( 3) F 5 0.00000 1.05526 74. RY*( 4) F 5 0.00000 1.15511 75. RY*( 5) F 5 0.00000 1.15230 76. RY*( 6) F 5 0.00000 1.81972 77. RY*( 7) F 5 0.00000 1.81756 78. RY*( 8) F 5 0.00000 1.83785 79. RY*( 9) F 5 0.00000 1.82177 80. RY*( 10) F 5 0.00000 1.83206 91. BD*( 1)Cl 1 - F 2 0.55819 -0.27235 92(g),93(g),35(g),36(g) 51(r),81(r),52(r),82(r) 92. BD*( 1)Cl 1 - F 4 0.49805 -0.15280 93(g),91(g),61(g),71(v) 35(g),32(g),69(g),51(r) 81(r),59(r),89(r),52(r) 82(r) 93. BD*( 1)Cl 1 - F 5 0.49805 -0.15280 92(g),91(g),71(g),61(v) 35(g),32(g),79(g),51(r) 81(r),59(r),89(r),52(r) 82(r) ------------------------------- Total Lewis 40.76156 ( 93.0403%) Valence non-Lewis 1.55429 ( 3.5478%) Rydberg non-Lewis 1.49478 ( 3.4119%) ------------------------------- Total unit 1 43.81063 (100.0000%) Charge unit 1 0.18937 Molecular unit 2 (F2) 4. BD ( 1) F 3 - F 6 1.74706 -0.40056 32(r),92(r),93(r),36(r) 91(r) 11. CR ( 1) F 3 2.00000 -24.72463 31(r) 14. CR ( 1) F 6 2.00000 -24.72463 31(r) 19. LP ( 1) F 3 1.99989 -1.18805 31(r),33(r) 20. LP ( 2) F 3 1.99181 -0.42196 34(r),92(r),93(r) 21. LP ( 3) F 3 1.96241 -0.42378 31(r),91(r) 28. LP ( 1) F 6 1.99989 -1.18805 31(r),33(r) 29. LP ( 2) F 6 1.99181 -0.42196 34(r),92(r),93(r) 30. LP ( 3) F 6 1.96241 -0.42378 31(r),91(r) 51. RY*( 1) F 3 0.00012 1.24132 52. RY*( 2) F 3 0.00000 3.35147 53. RY*( 3) F 3 0.00000 1.15511 54. RY*( 4) F 3 0.00000 1.05625 55. RY*( 5) F 3 0.00000 1.15229 56. RY*( 6) F 3 0.00000 1.81972 57. RY*( 7) F 3 0.00000 1.83785 58. RY*( 8) F 3 0.00000 1.81740 59. RY*( 9) F 3 0.00000 1.82333 60. RY*( 10) F 3 0.00000 1.83256 81. RY*( 1) F 6 0.00012 1.24132 82. RY*( 2) F 6 0.00000 3.35147 83. RY*( 3) F 6 0.00000 1.15511 84. RY*( 4) F 6 0.00000 1.05625 85. RY*( 5) F 6 0.00000 1.15229 86. RY*( 6) F 6 0.00000 1.81972 87. RY*( 7) F 6 0.00000 1.83785 88. RY*( 8) F 6 0.00000 1.81740 89. RY*( 9) F 6 0.00000 1.82333 90. RY*( 10) F 6 0.00000 1.83256 94. BD*( 1) F 3 - F 6 0.53381 -0.38338 31(r),33(r) ------------------------------- Total Lewis 17.65528 ( 97.0638%) Valence non-Lewis 0.53381 ( 2.9348%) Rydberg non-Lewis 0.00027 ( 0.0015%) ------------------------------- Total unit 2 18.18936 (100.0000%) Charge unit 2 -0.18936 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 0.020954233 2 9 0.000000000 0.000000000 -0.028745862 3 9 0.000000000 -0.032670320 0.001947907 4 9 -0.032670320 0.000000000 0.001947907 5 9 0.032670320 0.000000000 0.001947907 6 9 0.000000000 0.032670320 0.001947907 ------------------------------------------------------------------- Cartesian Forces: Max 0.032670320 RMS 0.017559393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032670320 RMS 0.015738273 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.03778 0.03778 0.03778 0.03778 0.03778 Eigenvalues --- 0.05841 0.06422 0.12615 0.12615 0.12615 Eigenvalues --- 0.15850 0.25000 RFO step: Lambda=-5.54743592D-02 EMin= 3.77837614D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.06754914 RMS(Int)= 0.00021014 Iteration 2 RMS(Cart)= 0.00029240 RMS(Int)= 0.00002937 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002937 ClnCor: largest displacement from symmetrization is 4.15D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10226 -0.02875 0.00000 -0.12026 -0.12027 4.98199 R2 5.10226 -0.03267 0.00000 -0.13668 -0.13592 4.96635 R3 5.10226 -0.03267 0.00000 -0.13668 -0.13592 4.96635 R4 5.10226 -0.03267 0.00000 -0.13668 -0.13592 4.96635 R5 5.10226 -0.03267 0.00000 -0.13668 -0.13592 4.96635 A1 1.57080 -0.00142 0.00000 -0.00694 -0.00787 1.56293 A2 1.57080 -0.00248 0.00000 -0.00810 -0.00787 1.56293 A3 1.57080 -0.00248 0.00000 -0.00810 -0.00787 1.56293 A4 1.57080 -0.00426 0.00000 -0.00957 -0.00787 1.56293 A5 1.57080 0.00000 0.00000 0.00000 -0.00006 1.57073 A6 1.57080 0.00000 0.00000 0.00000 -0.00006 1.57073 A7 1.57080 0.00000 0.00000 0.00000 -0.00006 1.57073 A8 1.57080 0.00000 0.00000 0.00000 -0.00006 1.57073 A9 3.14159 -0.00568 0.00000 -0.01651 -0.01574 3.12586 A10 3.14159 -0.00497 0.00000 -0.01620 -0.01574 3.12586 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00142 0.00000 0.00694 0.00787 -1.56293 D2 1.57080 -0.00142 0.00000 -0.00694 -0.00787 1.56293 D3 -1.57080 0.00248 0.00000 0.00810 0.00787 -1.56293 D4 1.57080 -0.00248 0.00000 -0.00810 -0.00787 1.56293 Item Value Threshold Converged? Maximum Force 0.032670 0.000450 NO RMS Force 0.015738 0.000300 NO Maximum Displacement 0.136069 0.001800 NO RMS Displacement 0.067054 0.001200 NO Predicted change in Energy=-1.983053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.395654 2 9 0 0.000000 0.000000 2.240704 3 9 0 0.000000 2.627995 -0.374975 4 9 0 2.627995 0.000000 -0.374975 5 9 0 -2.627995 0.000000 -0.374975 6 9 0 0.000000 -2.627995 -0.374975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 2.636358 0.000000 3 F 2.628077 3.707848 0.000000 4 F 2.628077 3.707848 3.716547 0.000000 5 F 2.628077 3.707848 3.716547 5.255991 0.000000 6 F 2.628077 3.707848 5.255991 3.716547 3.716547 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.394704 2 9 0 0.000000 0.000000 -2.241654 3 9 0 0.000000 2.627995 0.374025 4 9 0 -2.627995 0.000000 0.374025 5 9 0 2.627995 0.000000 0.374025 6 9 0 0.000000 -2.627995 0.374025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3514081 1.3514081 0.9629216 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 262.6234638380 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.76D-02 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (A2) (E) (E) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.552643030 A.U. after 22 cycles NFock= 22 Conv=0.51D-08 -V/T= 2.0057 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 0.025177406 2 9 0.000000000 0.000000000 -0.031586613 3 9 0.000000000 -0.036265550 0.001602302 4 9 -0.036265550 0.000000000 0.001602302 5 9 0.036265550 0.000000000 0.001602302 6 9 0.000000000 0.036265550 0.001602302 ------------------------------------------------------------------- Cartesian Forces: Max 0.036265550 RMS 0.019582654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036251819 RMS 0.017387253 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.27D-02 DEPred=-1.98D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9673D-01 Trust test= 1.14D+00 RLast= 2.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02567 0.03776 0.03778 0.03778 0.03778 Eigenvalues --- 0.05796 0.06373 0.12511 0.12612 0.12718 Eigenvalues --- 0.15831 0.24999 RFO step: Lambda=-9.34185509D-02 EMin=-2.56728296D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.10043011 RMS(Int)= 0.01367413 Iteration 2 RMS(Cart)= 0.01366568 RMS(Int)= 0.00005435 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00005429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005429 ClnCor: largest displacement from symmetrization is 7.69D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.98199 -0.03159 0.00000 -0.19906 -0.19907 4.78293 R2 4.96635 -0.03625 0.00000 -0.23100 -0.22956 4.73679 R3 4.96635 -0.03625 0.00000 -0.23100 -0.22956 4.73679 R4 4.96635 -0.03625 0.00000 -0.23100 -0.22956 4.73679 R5 4.96635 -0.03625 0.00000 -0.23100 -0.22956 4.73679 A1 1.56293 -0.00134 0.00000 -0.00874 -0.01053 1.55240 A2 1.56293 -0.00234 0.00000 -0.01089 -0.01053 1.55240 A3 1.56293 -0.00234 0.00000 -0.01089 -0.01053 1.55240 A4 1.56293 -0.00402 0.00000 -0.01383 -0.01053 1.55240 A5 1.57073 -0.00003 0.00000 -0.00015 -0.00028 1.57046 A6 1.57073 -0.00003 0.00000 -0.00015 -0.00028 1.57046 A7 1.57073 -0.00005 0.00000 -0.00020 -0.00028 1.57046 A8 1.57073 -0.00005 0.00000 -0.00020 -0.00028 1.57046 A9 3.12586 -0.00536 0.00000 -0.02257 -0.02106 3.10480 A10 3.12586 -0.00469 0.00000 -0.02178 -0.02106 3.10480 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D1 -1.56293 0.00134 0.00000 0.00874 0.01053 -1.55240 D2 1.56293 -0.00134 0.00000 -0.00874 -0.01053 1.55240 D3 -1.56293 0.00234 0.00000 0.01089 0.01053 -1.55240 D4 1.56293 -0.00234 0.00000 -0.01089 -0.01053 1.55240 Item Value Threshold Converged? Maximum Force 0.036252 0.000450 NO RMS Force 0.017387 0.000300 NO Maximum Displacement 0.230206 0.001800 NO RMS Displacement 0.111453 0.001200 NO Predicted change in Energy=-4.319646D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.395973 2 9 0 0.000000 0.000000 2.135044 3 9 0 0.000000 2.506176 -0.349860 4 9 0 2.506176 0.000000 -0.349860 5 9 0 -2.506176 0.000000 -0.349860 6 9 0 0.000000 -2.506176 -0.349860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 2.531017 0.000000 3 F 2.506600 3.529258 0.000000 4 F 2.506600 3.529258 3.544268 0.000000 5 F 2.506600 3.529258 3.544268 5.012351 0.000000 6 F 2.506600 3.529258 5.012351 3.544268 3.544268 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.394181 2 9 0 0.000000 0.000000 -2.136836 3 9 0 0.000000 2.506176 0.348068 4 9 0 -2.506176 0.000000 0.348068 5 9 0 2.506176 0.000000 0.348068 6 9 0 0.000000 -2.506176 0.348068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4862256 1.4862256 1.0588076 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 275.2487740997 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.65D-02 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (A2) (E) (E) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 8 forward-backward iterations EnCoef did 8 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.596002492 A.U. after 23 cycles NFock= 23 Conv=0.56D-08 -V/T= 2.0058 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 0.033320579 2 9 0.000000000 0.000000000 -0.036536097 3 9 0.000000000 -0.042716264 0.000803880 4 9 -0.042716264 0.000000000 0.000803880 5 9 0.042716264 0.000000000 0.000803880 6 9 0.000000000 0.042716264 0.000803880 ------------------------------------------------------------------- Cartesian Forces: Max 0.042716264 RMS 0.023269495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042694246 RMS 0.020338581 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.34D-02 DEPred=-4.32D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 8.4853D-01 1.5065D+00 Trust test= 1.00D+00 RLast= 5.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02748 0.03774 0.03778 0.03778 0.03778 Eigenvalues --- 0.05764 0.06346 0.12371 0.12597 0.12854 Eigenvalues --- 0.15834 0.24996 RFO step: Lambda=-1.07828405D-01 EMin=-2.74750736D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.10035692 RMS(Int)= 0.08793046 Iteration 2 RMS(Cart)= 0.08674604 RMS(Int)= 0.00005918 Iteration 3 RMS(Cart)= 0.00002420 RMS(Int)= 0.00005614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005614 ClnCor: largest displacement from symmetrization is 7.56D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78293 -0.03654 0.00000 -0.32972 -0.32973 4.45320 R2 4.73679 -0.04269 0.00000 -0.39043 -0.38901 4.34777 R3 4.73679 -0.04269 0.00000 -0.39043 -0.38901 4.34777 R4 4.73679 -0.04269 0.00000 -0.39043 -0.38901 4.34777 R5 4.73679 -0.04269 0.00000 -0.39043 -0.38901 4.34777 A1 1.55240 -0.00108 0.00000 -0.00878 -0.01068 1.54172 A2 1.55240 -0.00188 0.00000 -0.01105 -0.01068 1.54172 A3 1.55240 -0.00188 0.00000 -0.01105 -0.01068 1.54172 A4 1.55240 -0.00323 0.00000 -0.01419 -0.01068 1.54172 A5 1.57046 -0.00006 0.00000 -0.00038 -0.00051 1.56995 A6 1.57046 -0.00006 0.00000 -0.00038 -0.00051 1.56995 A7 1.57046 -0.00009 0.00000 -0.00045 -0.00051 1.56995 A8 1.57046 -0.00009 0.00000 -0.00045 -0.00051 1.56995 A9 3.10480 -0.00430 0.00000 -0.02298 -0.02136 3.08344 A10 3.10480 -0.00376 0.00000 -0.02211 -0.02136 3.08344 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00001 0.00000 -0.00003 0.00000 3.14159 D1 -1.55240 0.00107 0.00000 0.00878 0.01067 -1.54173 D2 1.55240 -0.00107 0.00000 -0.00878 -0.01067 1.54173 D3 -1.55240 0.00188 0.00000 0.01105 0.01067 -1.54173 D4 1.55240 -0.00188 0.00000 -0.01105 -0.01067 1.54173 Item Value Threshold Converged? Maximum Force 0.042694 0.000450 NO RMS Force 0.020339 0.000300 NO Maximum Displacement 0.390050 0.001800 NO RMS Displacement 0.184970 0.001200 NO Predicted change in Energy=-8.860013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.381633 2 9 0 0.000000 0.000000 1.974899 3 9 0 0.000000 2.299770 -0.314740 4 9 0 2.299770 0.000000 -0.314740 5 9 0 -2.299770 0.000000 -0.314740 6 9 0 0.000000 -2.299770 -0.314740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 2.356532 0.000000 3 F 2.300743 3.245210 0.000000 4 F 2.300743 3.245210 3.252366 0.000000 5 F 2.300743 3.245210 3.252366 4.599540 0.000000 6 F 2.300743 3.245210 4.599540 3.252366 3.252366 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.380918 2 9 0 0.000000 0.000000 -1.975614 3 9 0 0.000000 2.299770 0.314026 4 9 0 -2.299770 0.000000 0.314026 5 9 0 2.299770 0.000000 0.314026 6 9 0 0.000000 -2.299770 0.314026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7567308 1.7567308 1.2573935 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 299.3063905768 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.41D-02 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations EnCoef did 8 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.684652151 A.U. after 20 cycles NFock= 20 Conv=0.62D-08 -V/T= 2.0060 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 0.047090151 2 9 0.000000000 0.000000000 -0.045315637 3 9 0.000000000 -0.053400469 -0.000443629 4 9 -0.053400469 0.000000000 -0.000443629 5 9 0.053400469 0.000000000 -0.000443629 6 9 0.000000000 0.053400469 -0.000443629 ------------------------------------------------------------------- Cartesian Forces: Max 0.053400469 RMS 0.029512913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053390792 RMS 0.025336516 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.86D-02 DEPred=-8.86D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-01 DXNew= 1.4270D+00 2.5383D+00 Trust test= 1.00D+00 RLast= 8.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02737 0.03774 0.03778 0.03778 0.03778 Eigenvalues --- 0.05753 0.06337 0.12228 0.12569 0.12991 Eigenvalues --- 0.15851 0.24990 RFO step: Lambda=-1.30540177D-01 EMin=-2.73686739D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09781403 RMS(Int)= 0.12103149 Iteration 2 RMS(Cart)= 0.09449290 RMS(Int)= 0.02648987 Iteration 3 RMS(Cart)= 0.02647944 RMS(Int)= 0.00001771 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001771 ClnCor: largest displacement from symmetrization is 4.11D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45320 -0.04532 0.00000 -0.38913 -0.38913 4.06407 R2 4.34777 -0.05339 0.00000 -0.46060 -0.45984 3.88793 R3 4.34777 -0.05339 0.00000 -0.46060 -0.45984 3.88793 R4 4.34777 -0.05339 0.00000 -0.46060 -0.45984 3.88793 R5 4.34777 -0.05339 0.00000 -0.46060 -0.45984 3.88793 A1 1.54172 -0.00069 0.00000 -0.00485 -0.00597 1.53575 A2 1.54172 -0.00121 0.00000 -0.00619 -0.00597 1.53575 A3 1.54172 -0.00121 0.00000 -0.00619 -0.00597 1.53575 A4 1.54172 -0.00206 0.00000 -0.00808 -0.00597 1.53575 A5 1.56995 -0.00006 0.00000 -0.00034 -0.00038 1.56957 A6 1.56995 -0.00006 0.00000 -0.00034 -0.00038 1.56957 A7 1.56995 -0.00009 0.00000 -0.00039 -0.00038 1.56957 A8 1.56995 -0.00009 0.00000 -0.00039 -0.00038 1.56957 A9 3.08344 -0.00275 0.00000 -0.01293 -0.01194 3.07149 A10 3.08344 -0.00241 0.00000 -0.01238 -0.01194 3.07149 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00001 0.00000 -0.00004 0.00000 3.14159 D1 -1.54173 0.00069 0.00000 0.00484 0.00596 -1.53577 D2 1.54173 -0.00069 0.00000 -0.00484 -0.00596 1.53577 D3 -1.54173 0.00120 0.00000 0.00618 0.00596 -1.53577 D4 1.54173 -0.00120 0.00000 -0.00618 -0.00596 1.53577 Item Value Threshold Converged? Maximum Force 0.053391 0.000450 NO RMS Force 0.025337 0.000300 NO Maximum Displacement 0.460393 0.001800 NO RMS Displacement 0.215944 0.001200 NO Predicted change in Energy=-1.295812D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.351259 2 9 0 0.000000 0.000000 1.799353 3 9 0 0.000000 2.056141 -0.279161 4 9 0 2.056141 0.000000 -0.279161 5 9 0 -2.056141 0.000000 -0.279161 6 9 0 0.000000 -2.056141 -0.279161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 2.150612 0.000000 3 F 2.057405 2.923685 0.000000 4 F 2.057405 2.923685 2.907822 0.000000 5 F 2.057405 2.923685 2.907822 4.112282 0.000000 6 F 2.057405 2.923685 4.112282 2.907822 2.907822 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.354049 2 9 0 0.000000 0.000000 -1.796563 3 9 0 0.000000 2.056141 0.281951 4 9 0 -2.056141 0.000000 0.281951 5 9 0 2.056141 0.000000 0.281951 6 9 0 0.000000 -2.056141 0.281951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1747633 2.1747633 1.5730204 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 333.5094353717 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 9.69D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (A1) (B2) (E) (E) (E) (E) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.811517451 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0060 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 0.057324790 2 9 0.000000000 0.000000000 -0.057449258 3 9 0.000000000 -0.060958180 0.000031117 4 9 -0.060958180 0.000000000 0.000031117 5 9 0.060958180 0.000000000 0.000031117 6 9 0.000000000 0.060958180 0.000031117 ------------------------------------------------------------------- Cartesian Forces: Max 0.060958180 RMS 0.034520647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060919649 RMS 0.029456395 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.27D-01 DEPred=-1.30D-01 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-01 DXNew= 2.4000D+00 2.9967D+00 Trust test= 9.79D-01 RLast= 9.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01934 0.03672 0.03778 0.03778 0.03778 Eigenvalues --- 0.05745 0.06330 0.12148 0.12549 0.13067 Eigenvalues --- 0.15861 0.24985 RFO step: Lambda=-1.44927668D-01 EMin=-1.93370759D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10138243 RMS(Int)= 0.12061181 Iteration 2 RMS(Cart)= 0.09492981 RMS(Int)= 0.02308914 Iteration 3 RMS(Cart)= 0.02268310 RMS(Int)= 0.00011533 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00011533 ClnCor: largest displacement from symmetrization is 1.08D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06407 -0.05745 0.00000 -0.43901 -0.43903 3.62504 R2 3.88793 -0.06092 0.00000 -0.44864 -0.44674 3.44119 R3 3.88793 -0.06092 0.00000 -0.44864 -0.44674 3.44119 R4 3.88793 -0.06092 0.00000 -0.44864 -0.44674 3.44119 R5 3.88793 -0.06092 0.00000 -0.44864 -0.44674 3.44119 A1 1.53575 -0.00120 0.00000 -0.01185 -0.01506 1.52069 A2 1.53575 -0.00211 0.00000 -0.01570 -0.01506 1.52069 A3 1.53575 -0.00211 0.00000 -0.01570 -0.01506 1.52069 A4 1.53575 -0.00361 0.00000 -0.02123 -0.01506 1.52069 A5 1.56957 -0.00013 0.00000 -0.00106 -0.00128 1.56829 A6 1.56957 -0.00013 0.00000 -0.00106 -0.00128 1.56829 A7 1.56957 -0.00019 0.00000 -0.00120 -0.00128 1.56829 A8 1.56957 -0.00019 0.00000 -0.00120 -0.00128 1.56829 A9 3.07149 -0.00481 0.00000 -0.03307 -0.03012 3.04137 A10 3.07149 -0.00421 0.00000 -0.03140 -0.03012 3.04137 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00003 0.00000 -0.00020 0.00000 3.14159 D1 -1.53577 0.00120 0.00000 0.01182 0.01502 -1.52075 D2 1.53577 -0.00120 0.00000 -0.01182 -0.01502 1.52075 D3 -1.53577 0.00210 0.00000 0.01567 0.01502 -1.52075 D4 1.53577 -0.00210 0.00000 -0.01567 -0.01502 1.52075 Item Value Threshold Converged? Maximum Force 0.060920 0.000450 NO RMS Force 0.029456 0.000300 NO Maximum Displacement 0.448668 0.001800 NO RMS Displacement 0.216987 0.001200 NO Predicted change in Energy=-1.441618D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.326528 2 9 0 0.000000 0.000000 1.591761 3 9 0 0.000000 1.818716 -0.235316 4 9 0 1.818716 0.000000 -0.235316 5 9 0 -1.818716 0.000000 -0.235316 6 9 0 0.000000 -1.818716 -0.235316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.918289 0.000000 3 F 1.821002 2.577972 0.000000 4 F 1.821002 2.577972 2.572053 0.000000 5 F 1.821002 2.577972 2.572053 3.637432 0.000000 6 F 1.821002 2.577972 3.637432 2.572053 2.572053 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.331423 2 9 0 0.000000 0.000000 -1.586866 3 9 0 0.000000 1.818716 0.240211 4 9 0 -1.818716 0.000000 0.240211 5 9 0 1.818716 0.000000 0.240211 6 9 0 0.000000 -1.818716 0.240211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7806418 2.7806418 2.0105292 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 376.7868130814 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 4.47D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.938977325 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0057 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 0.048774268 2 9 0.000000000 0.000000000 -0.062886264 3 9 0.000000000 -0.042323577 0.003527999 4 9 -0.042323577 0.000000000 0.003527999 5 9 0.042323577 0.000000000 0.003527999 6 9 0.000000000 0.042323577 0.003527999 ------------------------------------------------------------------- Cartesian Forces: Max 0.062886264 RMS 0.027435317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062886264 RMS 0.023346106 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.27D-01 DEPred=-1.44D-01 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 9.97D-01 DXNew= 4.0363D+00 2.9920D+00 Trust test= 8.84D-01 RLast= 9.97D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01643 0.03778 0.03778 0.03778 0.05212 Eigenvalues --- 0.06112 0.07849 0.11943 0.12488 0.13255 Eigenvalues --- 0.16034 0.24969 RFO step: Lambda=-2.06462462D-02 EMin= 1.64341849D-02 Quartic linear search produced a step of 0.59469. Iteration 1 RMS(Cart)= 0.12835552 RMS(Int)= 0.13857880 Iteration 2 RMS(Cart)= 0.04908833 RMS(Int)= 0.09064552 Iteration 3 RMS(Cart)= 0.03990056 RMS(Int)= 0.04702639 Iteration 4 RMS(Cart)= 0.03984079 RMS(Int)= 0.00398579 Iteration 5 RMS(Cart)= 0.00304160 RMS(Int)= 0.00218745 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00218745 ClnCor: largest displacement from symmetrization is 1.89D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62504 -0.06289 -0.26109 -0.55411 -0.81524 2.80980 R2 3.44119 -0.04209 -0.26567 -0.00336 -0.26661 3.17458 R3 3.44119 -0.04209 -0.26567 -0.00336 -0.26661 3.17458 R4 3.44119 -0.04209 -0.26567 -0.00336 -0.26661 3.17458 R5 3.44119 -0.04209 -0.26567 -0.00336 -0.26661 3.17458 A1 1.52069 -0.00278 -0.00896 -0.05225 -0.06723 1.45346 A2 1.52069 -0.00485 -0.00896 -0.06079 -0.06723 1.45346 A3 1.52069 -0.00485 -0.00896 -0.06079 -0.06723 1.45346 A4 1.52069 -0.00830 -0.00896 -0.07056 -0.06723 1.45346 A5 1.56829 -0.00042 -0.00076 -0.00605 -0.01120 1.55709 A6 1.56829 -0.00042 -0.00076 -0.00605 -0.01120 1.55709 A7 1.56829 -0.00061 -0.00076 -0.00617 -0.01120 1.55709 A8 1.56829 -0.00061 -0.00076 -0.00617 -0.01120 1.55709 A9 3.04137 -0.01108 -0.01791 -0.12282 -0.13445 2.90692 A10 3.04137 -0.00970 -0.01791 -0.12158 -0.13445 2.90692 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00009 0.00000 -0.00080 0.00000 3.14159 D1 -1.52075 0.00276 0.00893 0.05202 0.06649 -1.45426 D2 1.52075 -0.00276 -0.00893 -0.05202 -0.06649 1.45426 D3 -1.52075 0.00483 0.00893 0.06056 0.06649 -1.45426 D4 1.52075 -0.00483 -0.00893 -0.06056 -0.06649 1.45426 Item Value Threshold Converged? Maximum Force 0.062886 0.000450 NO RMS Force 0.023346 0.000300 NO Maximum Displacement 0.817524 0.001800 NO RMS Displacement 0.233653 0.001200 NO Predicted change in Energy=-9.277409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.327736 2 9 0 0.000000 0.000000 1.159146 3 9 0 0.000000 1.668366 -0.131074 4 9 0 1.668366 0.000000 -0.131074 5 9 0 -1.668366 0.000000 -0.131074 6 9 0 0.000000 -1.668366 -0.131074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.486882 0.000000 3 F 1.679917 2.109055 0.000000 4 F 1.679917 2.109055 2.359426 0.000000 5 F 1.679917 2.109055 2.359426 3.336732 0.000000 6 F 1.679917 2.109055 3.336732 2.359426 2.359426 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.330028 2 9 0 0.000000 0.000000 -1.156854 3 9 0 0.000000 1.668366 0.133367 4 9 0 -1.668366 0.000000 0.133367 5 9 0 1.668366 0.000000 0.133367 6 9 0 0.000000 -1.668366 0.133367 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7065504 3.7065504 2.3892270 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 426.8866877403 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.89D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.959937885 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -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 -0.068431848 2 9 0.000000000 0.000000000 0.135302502 3 9 0.000000000 0.018249159 -0.016717663 4 9 0.018249159 0.000000000 -0.016717663 5 9 -0.018249159 0.000000000 -0.016717663 6 9 0.000000000 -0.018249159 -0.016717663 ------------------------------------------------------------------- Cartesian Forces: Max 0.135302502 RMS 0.037594129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135302502 RMS 0.033181269 Search for a local minimum. Step number 7 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.10D-02 DEPred=-9.28D-02 R= 2.26D-01 Trust test= 2.26D-01 RLast= 1.01D+00 DXMaxT set to 2.99D+00 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03778 0.03778 0.03778 0.05291 0.06073 Eigenvalues --- 0.07787 0.11015 0.11974 0.14040 0.15978 Eigenvalues --- 0.24753 0.24838 RFO step: Lambda=-2.25820024D-02 EMin= 3.77837614D-02 Quartic linear search produced a step of -0.34072. Iteration 1 RMS(Cart)= 0.08818841 RMS(Int)= 0.06242450 Iteration 2 RMS(Cart)= 0.03901921 RMS(Int)= 0.01873045 Iteration 3 RMS(Cart)= 0.01709386 RMS(Int)= 0.00051705 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00051705 ClnCor: largest displacement from symmetrization is 3.29D-02 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80980 0.13530 0.27777 0.20822 0.48576 3.29556 R2 3.17458 0.01617 0.09084 -0.21237 -0.12742 3.04716 R3 3.17458 0.01617 0.09084 -0.21237 -0.12742 3.04716 R4 3.17458 0.01617 0.09084 -0.21237 -0.12742 3.04716 R5 3.17458 0.01617 0.09084 -0.21237 -0.12742 3.04716 A1 1.45346 0.00859 0.02290 0.01306 0.04749 1.50095 A2 1.45346 0.01481 0.02290 0.02750 0.04749 1.50095 A3 1.45346 0.01481 0.02290 0.02750 0.04749 1.50095 A4 1.45346 0.02514 0.02290 0.04422 0.04749 1.50095 A5 1.55709 0.00302 0.00381 0.00616 0.00883 1.56593 A6 1.55709 0.00302 0.00381 0.00616 0.00883 1.56593 A7 1.55709 0.00435 0.00381 0.00690 0.00883 1.56593 A8 1.55709 0.00435 0.00381 0.00690 0.00883 1.56593 A9 2.90692 0.03373 0.04581 0.05729 0.09497 3.00189 A10 2.90692 0.02962 0.04581 0.05499 0.09497 3.00189 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00060 0.00000 0.00292 0.00000 3.14159 D1 -1.45426 -0.00829 -0.02265 -0.01243 -0.04686 -1.50112 D2 1.45426 0.00829 0.02265 0.01243 0.04686 1.50112 D3 -1.45426 -0.01441 -0.02265 -0.02688 -0.04686 -1.50112 D4 1.45426 0.01441 0.02265 0.02688 0.04686 1.50112 Item Value Threshold Converged? Maximum Force 0.135303 0.000450 NO RMS Force 0.033181 0.000300 NO Maximum Displacement 0.517580 0.001800 NO RMS Displacement 0.135341 0.001200 NO Predicted change in Energy=-4.646937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.310896 2 9 0 0.000000 0.000000 1.433038 3 9 0 0.000000 1.608556 -0.198356 4 9 0 1.608556 0.000000 -0.198356 5 9 0 -1.608556 0.000000 -0.198356 6 9 0 0.000000 -1.608556 -0.198356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.743934 0.000000 3 F 1.612488 2.291047 0.000000 4 F 1.612488 2.291047 2.274842 0.000000 5 F 1.612488 2.291047 2.274842 3.217112 0.000000 6 F 1.612488 2.291047 3.217112 2.274842 2.274842 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.318498 2 9 0 0.000000 0.000000 -1.425436 3 9 0 0.000000 1.608556 0.205957 4 9 0 -1.608556 0.000000 0.205957 5 9 0 1.608556 0.000000 0.205957 6 9 0 0.000000 -1.608556 0.205957 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5172137 3.5172137 2.5702051 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 424.1215902914 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.02D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.965764452 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0046 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 -0.023443188 2 9 0.000000000 0.000000000 -0.026757371 3 9 0.000000000 0.049310158 0.012550140 4 9 0.049310158 0.000000000 0.012550140 5 9 -0.049310158 0.000000000 0.012550140 6 9 0.000000000 -0.049310158 0.012550140 ------------------------------------------------------------------- Cartesian Forces: Max 0.049310158 RMS 0.025409459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050065829 RMS 0.023462622 Search for a local minimum. Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.83D-03 DEPred=-4.65D-02 R= 1.25D-01 Trust test= 1.25D-01 RLast= 5.81D-01 DXMaxT set to 2.99D+00 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03778 0.03778 0.03778 0.05494 0.06191 Eigenvalues --- 0.11673 0.12335 0.12984 0.13496 0.15446 Eigenvalues --- 0.24941 0.35298 RFO step: Lambda=-4.11000419D-02 EMin= 3.77837614D-02 Quartic linear search produced a step of -0.47744. Iteration 1 RMS(Cart)= 0.08880199 RMS(Int)= 0.03947855 Iteration 2 RMS(Cart)= 0.03936783 RMS(Int)= 0.00044462 Iteration 3 RMS(Cart)= 0.00001021 RMS(Int)= 0.00044450 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044450 ClnCor: largest displacement from symmetrization is 1.29D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.02676 -0.23192 0.16495 -0.06700 3.22856 R2 3.04716 0.05007 0.06084 0.22968 0.28838 3.33554 R3 3.04716 0.05007 0.06084 0.22968 0.28838 3.33554 R4 3.04716 0.05007 0.06084 0.22968 0.28838 3.33554 R5 3.04716 0.05007 0.06084 0.22968 0.28838 3.33554 A1 1.50095 -0.00397 -0.02267 0.01003 -0.00853 1.49242 A2 1.50095 -0.00691 -0.02267 0.01536 -0.00853 1.49242 A3 1.50095 -0.00691 -0.02267 0.01536 -0.00853 1.49242 A4 1.50095 -0.01180 -0.02267 0.02195 -0.00853 1.49242 A5 1.56593 -0.00084 -0.00422 0.00199 -0.00126 1.56467 A6 1.56593 -0.00084 -0.00422 0.00199 -0.00126 1.56467 A7 1.56593 -0.00122 -0.00422 0.00237 -0.00126 1.56467 A8 1.56593 -0.00122 -0.00422 0.00237 -0.00126 1.56467 A9 3.00189 -0.01576 -0.04534 0.03197 -0.01706 2.98483 A10 3.00189 -0.01381 -0.04534 0.03071 -0.01706 2.98483 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00017 0.00000 0.00045 0.00000 3.14159 D1 -1.50112 0.00392 0.02237 -0.00991 0.00846 -1.49265 D2 1.50112 -0.00392 -0.02237 0.00991 -0.00846 1.49265 D3 -1.50112 0.00684 0.02237 -0.01523 0.00846 -1.49265 D4 1.50112 -0.00684 -0.02237 0.01523 -0.00846 1.49265 Item Value Threshold Converged? Maximum Force 0.050066 0.000450 NO RMS Force 0.023463 0.000300 NO Maximum Displacement 0.285565 0.001800 NO RMS Displacement 0.126766 0.001200 NO Predicted change in Energy=-3.275202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.320380 2 9 0 0.000000 0.000000 1.388101 3 9 0 0.000000 1.759670 -0.182172 4 9 0 1.759670 0.000000 -0.182172 5 9 0 -1.759670 0.000000 -0.182172 6 9 0 0.000000 -1.759670 -0.182172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.708481 0.000000 3 F 1.765090 2.358431 0.000000 4 F 1.765090 2.358431 2.488550 0.000000 5 F 1.765090 2.358431 2.488550 3.519341 0.000000 6 F 1.765090 2.358431 3.519341 2.488550 2.488550 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.328255 2 9 0 0.000000 0.000000 -1.380226 3 9 0 0.000000 1.759670 0.190047 4 9 0 -1.759670 0.000000 0.190047 5 9 0 1.759670 0.000000 0.190047 6 9 0 0.000000 -1.759670 0.190047 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1515435 3.1515435 2.1477188 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 396.8220340678 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.71D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.974930507 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0054 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 0.034837613 2 9 0.000000000 0.000000000 -0.026180886 3 9 0.000000000 -0.027063322 -0.002164182 4 9 -0.027063322 0.000000000 -0.002164182 5 9 0.027063322 0.000000000 -0.002164182 6 9 0.000000000 0.027063322 -0.002164182 ------------------------------------------------------------------- Cartesian Forces: Max 0.034837613 RMS 0.016410576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027149689 RMS 0.013154537 Search for a local minimum. Step number 9 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -9.17D-03 DEPred=-3.28D-02 R= 2.80D-01 Trust test= 2.80D-01 RLast= 5.82D-01 DXMaxT set to 2.99D+00 ITU= 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03778 0.03778 0.03778 0.05391 0.06169 Eigenvalues --- 0.11556 0.12269 0.13597 0.15413 0.24926 Eigenvalues --- 0.27555 0.35764 RFO step: Lambda=-2.10381519D-03 EMin= 3.77837614D-02 Quartic linear search produced a step of -0.43009. Iteration 1 RMS(Cart)= 0.05614494 RMS(Int)= 0.00010590 Iteration 2 RMS(Cart)= 0.00010009 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000944 ClnCor: largest displacement from symmetrization is 1.97D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22856 -0.02618 0.02882 -0.07272 -0.04390 3.18466 R2 3.33554 -0.02715 -0.12403 -0.00259 -0.12639 3.20915 R3 3.33554 -0.02715 -0.12403 -0.00259 -0.12639 3.20915 R4 3.33554 -0.02715 -0.12403 -0.00259 -0.12639 3.20915 R5 3.33554 -0.02715 -0.12403 -0.00259 -0.12639 3.20915 A1 1.49242 0.00002 0.00367 -0.00580 -0.00282 1.48959 A2 1.49242 0.00003 0.00367 -0.00677 -0.00282 1.48959 A3 1.49242 0.00003 0.00367 -0.00677 -0.00282 1.48959 A4 1.49242 0.00005 0.00367 -0.00774 -0.00282 1.48959 A5 1.56467 0.00000 0.00054 -0.00114 -0.00045 1.56422 A6 1.56467 0.00000 0.00054 -0.00114 -0.00045 1.56422 A7 1.56467 0.00001 0.00054 -0.00098 -0.00045 1.56422 A8 1.56467 0.00001 0.00054 -0.00098 -0.00045 1.56422 A9 2.98483 0.00007 0.00734 -0.01355 -0.00564 2.97919 A10 2.98483 0.00006 0.00734 -0.01354 -0.00564 2.97919 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 -0.00032 0.00000 3.14159 D1 -1.49265 -0.00002 -0.00364 0.00573 0.00279 -1.48986 D2 1.49265 0.00002 0.00364 -0.00573 -0.00279 1.48986 D3 -1.49265 -0.00003 -0.00364 0.00672 0.00279 -1.48986 D4 1.49265 0.00003 0.00364 -0.00672 -0.00279 1.48986 Item Value Threshold Converged? Maximum Force 0.027150 0.000450 NO RMS Force 0.013155 0.000300 NO Maximum Displacement 0.126723 0.001800 NO RMS Displacement 0.055973 0.001200 NO Predicted change in Energy=-5.527718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.316513 2 9 0 0.000000 0.000000 1.368735 3 9 0 0.000000 1.692612 -0.178766 4 9 0 1.692612 0.000000 -0.178766 5 9 0 -1.692612 0.000000 -0.178766 6 9 0 0.000000 -1.692612 -0.178766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.685248 0.000000 3 F 1.698208 2.293402 0.000000 4 F 1.698208 2.293402 2.393714 0.000000 5 F 1.698208 2.293402 2.393714 3.385223 0.000000 6 F 1.698208 2.293402 3.385223 2.393714 2.393714 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.324615 2 9 0 0.000000 0.000000 -1.360633 3 9 0 0.000000 1.692612 0.186868 4 9 0 -1.692612 0.000000 0.186868 5 9 0 1.692612 0.000000 0.186868 6 9 0 0.000000 -1.692612 0.186868 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3609399 3.3609399 2.3212687 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 410.4574448784 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.21D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.983285300 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0051 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 0.011646273 2 9 0.000000000 0.000000000 -0.012248733 3 9 0.000000000 -0.000732949 0.000150615 4 9 -0.000732949 0.000000000 0.000150615 5 9 0.000732949 0.000000000 0.000150615 6 9 0.000000000 0.000732949 0.000150615 ------------------------------------------------------------------- Cartesian Forces: Max 0.012248733 RMS 0.003999352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012248733 RMS 0.002695486 Search for a local minimum. Step number 10 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -8.35D-03 DEPred=-5.53D-03 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 5.0319D+00 7.7043D-01 Trust test= 1.51D+00 RLast= 2.57D-01 DXMaxT set to 2.99D+00 ITU= 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03778 0.03778 0.03778 0.05440 0.06177 Eigenvalues --- 0.11517 0.12250 0.13631 0.15482 0.21377 Eigenvalues --- 0.24920 0.34531 RFO step: Lambda=-7.05498706D-04 EMin= 3.77837614D-02 Quartic linear search produced a step of 0.05343. Iteration 1 RMS(Cart)= 0.01073819 RMS(Int)= 0.00016347 Iteration 2 RMS(Cart)= 0.00013809 RMS(Int)= 0.00008603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008603 ClnCor: largest displacement from symmetrization is 3.38D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18466 -0.01225 -0.00235 -0.06230 -0.06464 3.12002 R2 3.20915 -0.00072 -0.00675 0.00862 0.00179 3.21094 R3 3.20915 -0.00072 -0.00675 0.00862 0.00179 3.21094 R4 3.20915 -0.00072 -0.00675 0.00862 0.00179 3.21094 R5 3.20915 -0.00072 -0.00675 0.00862 0.00179 3.21094 A1 1.48959 -0.00010 -0.00015 0.01407 0.01404 1.50363 A2 1.48959 -0.00017 -0.00015 0.01422 0.01404 1.50363 A3 1.48959 -0.00017 -0.00015 0.01422 0.01404 1.50363 A4 1.48959 -0.00029 -0.00015 0.01438 0.01404 1.50363 A5 1.56422 -0.00002 -0.00002 0.00228 0.00207 1.56629 A6 1.56422 -0.00002 -0.00002 0.00228 0.00207 1.56629 A7 1.56422 -0.00003 -0.00002 0.00232 0.00207 1.56629 A8 1.56422 -0.00003 -0.00002 0.00232 0.00207 1.56629 A9 2.97919 -0.00038 -0.00030 0.02846 0.02807 3.00726 A10 2.97919 -0.00034 -0.00030 0.02845 0.02807 3.00726 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 -0.00002 0.00000 3.14159 D1 -1.48986 0.00009 0.00015 -0.01394 -0.01392 -1.50378 D2 1.48986 -0.00009 -0.00015 0.01394 0.01392 1.50378 D3 -1.48986 0.00017 0.00015 -0.01408 -0.01392 -1.50378 D4 1.48986 -0.00017 -0.00015 0.01408 0.01392 1.50378 Item Value Threshold Converged? Maximum Force 0.012249 0.000450 NO RMS Force 0.002695 0.000300 NO Maximum Displacement 0.040725 0.001800 NO RMS Displacement 0.010695 0.001200 NO Predicted change in Energy=-3.788412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.294962 2 9 0 0.000000 0.000000 1.356079 3 9 0 0.000000 1.695324 -0.180922 4 9 0 1.695324 0.000000 -0.180922 5 9 0 -1.695324 0.000000 -0.180922 6 9 0 0.000000 -1.695324 -0.180922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.651041 0.000000 3 F 1.699155 2.288339 0.000000 4 F 1.699155 2.288339 2.397550 0.000000 5 F 1.699155 2.288339 2.397550 3.390648 0.000000 6 F 1.699155 2.288339 3.390648 2.397550 2.397550 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.305884 2 9 0 0.000000 0.000000 -1.345157 3 9 0 0.000000 1.695324 0.191844 4 9 0 -1.695324 0.000000 0.191844 5 9 0 1.695324 0.000000 0.191844 6 9 0 0.000000 -1.695324 0.191844 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3770220 3.3770220 2.3138471 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.3567491711 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.25D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.983524924 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.007327640 2 9 0.000000000 0.000000000 -0.001526588 3 9 0.000000000 0.000221246 0.002213557 4 9 0.000221246 0.000000000 0.002213557 5 9 -0.000221246 0.000000000 0.002213557 6 9 0.000000000 -0.000221246 0.002213557 ------------------------------------------------------------------- Cartesian Forces: Max 0.007327640 RMS 0.002052369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004014672 RMS 0.001631975 Search for a local minimum. Step number 11 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.40D-04 DEPred=-3.79D-04 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.0319D+00 2.5716D-01 Trust test= 6.33D-01 RLast= 8.57D-02 DXMaxT set to 2.99D+00 ITU= 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03778 0.03778 0.03778 0.06060 0.09962 Eigenvalues --- 0.11710 0.12452 0.13464 0.16012 0.19283 Eigenvalues --- 0.24945 0.27283 RFO step: Lambda=-2.49667027D-04 EMin= 3.77837614D-02 Quartic linear search produced a step of -0.26812. Iteration 1 RMS(Cart)= 0.01017932 RMS(Int)= 0.00010937 Iteration 2 RMS(Cart)= 0.00010037 RMS(Int)= 0.00003918 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003918 ClnCor: largest displacement from symmetrization is 4.04D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12002 -0.00153 0.01733 -0.01761 -0.00028 3.11974 R2 3.21094 0.00037 -0.00048 -0.00465 -0.00508 3.20585 R3 3.21094 0.00037 -0.00048 -0.00465 -0.00508 3.20585 R4 3.21094 0.00037 -0.00048 -0.00465 -0.00508 3.20585 R5 3.21094 0.00037 -0.00048 -0.00465 -0.00508 3.20585 A1 1.50363 -0.00101 -0.00376 -0.00799 -0.01190 1.49173 A2 1.50363 -0.00176 -0.00376 -0.00820 -0.01190 1.49173 A3 1.50363 -0.00176 -0.00376 -0.00820 -0.01190 1.49173 A4 1.50363 -0.00300 -0.00376 -0.00841 -0.01190 1.49173 A5 1.56629 -0.00021 -0.00056 -0.00112 -0.00173 1.56456 A6 1.56629 -0.00021 -0.00056 -0.00112 -0.00173 1.56456 A7 1.56629 -0.00030 -0.00056 -0.00108 -0.00173 1.56456 A8 1.56629 -0.00030 -0.00056 -0.00108 -0.00173 1.56456 A9 3.00726 -0.00401 -0.00753 -0.01640 -0.02381 2.98345 A10 3.00726 -0.00352 -0.00753 -0.01641 -0.02381 2.98345 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00004 0.00000 -0.00007 0.00000 3.14159 D1 -1.50378 0.00100 0.00373 0.00794 0.01181 -1.49197 D2 1.50378 -0.00100 -0.00373 -0.00794 -0.01181 1.49197 D3 -1.50378 0.00174 0.00373 0.00815 0.01181 -1.49197 D4 1.50378 -0.00174 -0.00373 -0.00815 -0.01181 1.49197 Item Value Threshold Converged? Maximum Force 0.004015 0.000450 NO RMS Force 0.001632 0.000300 NO Maximum Displacement 0.025502 0.001800 NO RMS Displacement 0.010138 0.001200 NO Predicted change in Energy=-1.677153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.308312 2 9 0 0.000000 0.000000 1.342584 3 9 0 0.000000 1.691164 -0.174312 4 9 0 1.691164 0.000000 -0.174312 5 9 0 -1.691164 0.000000 -0.174312 6 9 0 0.000000 -1.691164 -0.174312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.650895 0.000000 3 F 1.696465 2.271785 0.000000 4 F 1.696465 2.271785 2.391668 0.000000 5 F 1.696465 2.271785 2.391668 3.382329 0.000000 6 F 1.696465 2.271785 3.382329 2.391668 2.391668 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.317452 2 9 0 0.000000 0.000000 -1.333443 3 9 0 0.000000 1.691164 0.183453 4 9 0 -1.691164 0.000000 0.183453 5 9 0 1.691164 0.000000 0.183453 6 9 0 0.000000 -1.691164 0.183453 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4024538 3.4024538 2.3252435 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 412.4473799998 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.17D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.983646244 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000157418 2 9 0.000000000 0.000000000 0.001587747 3 9 0.000000000 0.001117600 -0.000357582 4 9 0.001117600 0.000000000 -0.000357582 5 9 -0.001117600 0.000000000 -0.000357582 6 9 0.000000000 -0.001117600 -0.000357582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587747 RMS 0.000668884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587747 RMS 0.000669376 Search for a local minimum. Step number 12 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.21D-04 DEPred=-1.68D-04 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 5.0319D+00 1.4617D-01 Trust test= 7.23D-01 RLast= 4.87D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03778 0.03778 0.03778 0.06058 0.11050 Eigenvalues --- 0.11546 0.12554 0.13606 0.16201 0.24365 Eigenvalues --- 0.24924 0.27635 RFO step: Lambda=-1.84641156D-05 EMin= 3.77837614D-02 Quartic linear search produced a step of -0.21030. Iteration 1 RMS(Cart)= 0.00301067 RMS(Int)= 0.00001194 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147 ClnCor: largest displacement from symmetrization is 8.46D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11974 0.00159 0.00006 0.00403 0.00409 3.12383 R2 3.20585 0.00109 0.00107 0.00366 0.00471 3.21056 R3 3.20585 0.00109 0.00107 0.00366 0.00471 3.21056 R4 3.20585 0.00109 0.00107 0.00366 0.00471 3.21056 R5 3.20585 0.00109 0.00107 0.00366 0.00471 3.21056 A1 1.49173 0.00020 0.00250 -0.00072 0.00181 1.49354 A2 1.49173 0.00036 0.00250 -0.00068 0.00181 1.49354 A3 1.49173 0.00036 0.00250 -0.00068 0.00181 1.49354 A4 1.49173 0.00061 0.00250 -0.00063 0.00181 1.49354 A5 1.56456 0.00005 0.00036 -0.00011 0.00028 1.56484 A6 1.56456 0.00005 0.00036 -0.00011 0.00028 1.56484 A7 1.56456 0.00007 0.00036 -0.00010 0.00028 1.56484 A8 1.56456 0.00007 0.00036 -0.00010 0.00028 1.56484 A9 2.98345 0.00081 0.00501 -0.00136 0.00362 2.98708 A10 2.98345 0.00071 0.00501 -0.00136 0.00362 2.98708 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00001 0.00000 0.00000 0.00000 3.14159 D1 -1.49197 -0.00020 -0.00248 0.00072 -0.00180 -1.49377 D2 1.49197 0.00020 0.00248 -0.00072 0.00180 1.49377 D3 -1.49197 -0.00035 -0.00248 0.00067 -0.00180 -1.49377 D4 1.49197 0.00035 0.00248 -0.00067 0.00180 1.49377 Item Value Threshold Converged? Maximum Force 0.001588 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.007049 0.001800 NO RMS Displacement 0.002998 0.001200 NO Predicted change in Energy=-1.892711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.306745 2 9 0 0.000000 0.000000 1.346314 3 9 0 0.000000 1.693888 -0.175618 4 9 0 1.693888 0.000000 -0.175618 5 9 0 -1.693888 0.000000 -0.175618 6 9 0 0.000000 -1.693888 -0.175618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.653059 0.000000 3 F 1.698955 2.277176 0.000000 4 F 1.698955 2.277176 2.395519 0.000000 5 F 1.698955 2.277176 2.395519 3.387775 0.000000 6 F 1.698955 2.277176 3.387775 2.395519 2.395519 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.316098 2 9 0 0.000000 0.000000 -1.336961 3 9 0 0.000000 1.693888 0.184971 4 9 0 -1.693888 0.000000 0.184971 5 9 0 1.693888 0.000000 0.184971 6 9 0 0.000000 -1.693888 0.184971 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3901004 3.3901004 2.3177733 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.7686892439 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.19D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (A2) (A2) (B1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -958.983663994 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000152200 2 9 0.000000000 0.000000000 -0.000083844 3 9 0.000000000 -0.000081463 -0.000017089 4 9 -0.000081463 0.000000000 -0.000017089 5 9 0.000081463 0.000000000 -0.000017089 6 9 0.000000000 0.000081463 -0.000017089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152200 RMS 0.000056719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083844 RMS 0.000041146 Search for a local minimum. Step number 13 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.77D-05 DEPred=-1.89D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 5.0319D+00 3.7703D-02 Trust test= 9.38D-01 RLast= 1.26D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.03778 0.03778 0.03778 0.06059 0.11088 Eigenvalues --- 0.11571 0.12568 0.13584 0.16257 0.24928 Eigenvalues --- 0.25086 0.28463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-6.96576400D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95769 0.04231 Iteration 1 RMS(Cart)= 0.00013650 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.63D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12383 -0.00008 -0.00017 -0.00017 -0.00034 3.12349 R2 3.21056 -0.00008 -0.00020 -0.00010 -0.00030 3.21026 R3 3.21056 -0.00008 -0.00020 -0.00010 -0.00030 3.21026 R4 3.21056 -0.00008 -0.00020 -0.00010 -0.00030 3.21026 R5 3.21056 -0.00008 -0.00020 -0.00010 -0.00030 3.21026 A1 1.49354 0.00000 -0.00008 0.00014 0.00006 1.49360 A2 1.49354 0.00001 -0.00008 0.00014 0.00006 1.49360 A3 1.49354 0.00001 -0.00008 0.00014 0.00006 1.49360 A4 1.49354 0.00001 -0.00008 0.00014 0.00006 1.49360 A5 1.56484 0.00000 -0.00001 0.00002 0.00001 1.56485 A6 1.56484 0.00000 -0.00001 0.00002 0.00001 1.56485 A7 1.56484 0.00000 -0.00001 0.00002 0.00001 1.56485 A8 1.56484 0.00000 -0.00001 0.00002 0.00001 1.56485 A9 2.98708 0.00002 -0.00015 0.00028 0.00012 2.98720 A10 2.98708 0.00002 -0.00015 0.00028 0.00012 2.98720 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.49377 0.00000 0.00008 -0.00014 -0.00006 -1.49383 D2 1.49377 0.00000 -0.00008 0.00014 0.00006 1.49383 D3 -1.49377 -0.00001 0.00008 -0.00014 -0.00006 -1.49383 D4 1.49377 0.00001 -0.00008 0.00014 0.00006 1.49383 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-6.856962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6531 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.699 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.699 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.699 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.699 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 85.5735 -DE/DX = 0.0 ! ! A2 A(2,1,4) 85.5735 -DE/DX = 0.0 ! ! A3 A(2,1,5) 85.5735 -DE/DX = 0.0 ! ! A4 A(2,1,6) 85.5735 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.6587 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.6587 -DE/DX = 0.0 ! ! A7 A(4,1,6) 89.6587 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.6587 -DE/DX = 0.0 ! ! A9 L(3,1,6,2,-1) 171.1469 -DE/DX = 0.0 ! ! A10 L(4,1,5,2,-1) 171.1469 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(4,1,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -85.5866 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 85.5866 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) -85.5866 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 85.5866 -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 -0.306745 2 9 0 0.000000 0.000000 1.346314 3 9 0 0.000000 1.693888 -0.175618 4 9 0 1.693888 0.000000 -0.175618 5 9 0 -1.693888 0.000000 -0.175618 6 9 0 0.000000 -1.693888 -0.175618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.653059 0.000000 3 F 1.698955 2.277176 0.000000 4 F 1.698955 2.277176 2.395519 0.000000 5 F 1.698955 2.277176 2.395519 3.387775 0.000000 6 F 1.698955 2.277176 3.387775 2.395519 2.395519 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.316098 2 9 0 0.000000 0.000000 -1.336961 3 9 0 0.000000 1.693888 0.184971 4 9 0 -1.693888 0.000000 0.184971 5 9 0 1.693888 0.000000 0.184971 6 9 0 0.000000 -1.693888 0.184971 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3901004 3.3901004 2.3177733 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.96240 -24.79138 -24.74125 -24.74125 -24.74125 Alpha occ. eigenvalues -- -24.74125 -9.82808 -7.59110 -7.59110 -7.58391 Alpha occ. eigenvalues -- -1.35484 -1.22818 -1.22411 -1.22411 -1.18769 Alpha occ. eigenvalues -- -0.93086 -0.65787 -0.65787 -0.65258 -0.50617 Alpha occ. eigenvalues -- -0.50617 -0.49487 -0.47907 -0.45592 -0.43558 Alpha occ. eigenvalues -- -0.43558 -0.43436 -0.42493 -0.42493 -0.40586 Alpha occ. eigenvalues -- -0.37282 Alpha virt. eigenvalues -- -0.16331 -0.08673 -0.08673 0.30513 0.36997 Alpha virt. eigenvalues -- 0.36997 0.44822 0.49981 0.55211 0.55211 Alpha virt. eigenvalues -- 0.74761 0.75412 1.02864 1.04954 1.09062 Alpha virt. eigenvalues -- 1.09062 1.09108 1.12112 1.12326 1.12326 Alpha virt. eigenvalues -- 1.17106 1.24791 1.24791 1.27851 1.36299 Alpha virt. eigenvalues -- 1.40033 1.40033 1.44673 1.46928 1.70954 Alpha virt. eigenvalues -- 1.71560 1.71560 1.73281 1.79425 1.79425 Alpha virt. eigenvalues -- 1.81385 1.82010 1.82522 1.84383 1.84383 Alpha virt. eigenvalues -- 1.87742 1.88926 1.88926 1.93265 1.93562 Alpha virt. eigenvalues -- 1.95412 1.95488 1.95824 1.95824 2.04440 Alpha virt. eigenvalues -- 2.07041 2.07041 2.24787 2.24787 2.57186 Alpha virt. eigenvalues -- 2.70734 2.88171 3.79133 3.83192 4.32056 Alpha virt. eigenvalues -- 4.32056 4.38044 6.41059 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.96240 -24.79138 -24.74125 -24.74125 -24.74125 1 1 Cl 1S 0.99603 -0.00001 -0.00002 0.00000 0.00000 2 2S 0.01521 0.00001 -0.00001 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00012 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00012 0.00011 0.00003 0.00000 0.00000 6 3S -0.02052 -0.00060 -0.00149 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00022 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00002 -0.00022 -0.00007 0.00000 0.00000 10 4S -0.00020 -0.00039 0.00028 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00140 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00069 0.00020 -0.00041 0.00000 0.00000 14 5XX 0.00762 0.00019 0.00083 -0.00045 0.00000 15 5YY 0.00762 0.00019 0.00083 0.00045 0.00000 16 5ZZ 0.00764 0.00067 0.00033 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00005 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00007 0.99300 0.00007 0.00000 0.00000 21 2S -0.00036 0.01956 0.00044 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00054 0.00004 0.00000 0.00000 25 3S 0.00154 0.01513 -0.00126 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00011 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00037 -0.00006 -0.00028 0.00000 0.00000 29 4XX -0.00025 -0.00807 0.00022 0.00012 0.00000 30 4YY -0.00025 -0.00807 0.00022 -0.00012 0.00000 31 4ZZ -0.00033 -0.00823 0.00021 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.00004 0.00001 0.49657 0.49650 0.00000 36 2S -0.00016 0.00010 0.01014 0.00975 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 38 2PY -0.00002 -0.00002 -0.00029 -0.00022 0.00000 39 2PZ 0.00002 -0.00004 0.00002 0.00003 0.00000 40 3S 0.00077 -0.00019 0.00649 0.00757 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 42 3PY -0.00025 0.00007 0.00024 0.00000 0.00000 43 3PZ -0.00007 0.00017 0.00002 -0.00003 0.00000 44 4XX -0.00011 0.00009 -0.00381 -0.00398 0.00000 45 4YY -0.00017 0.00002 -0.00389 -0.00412 0.00000 46 4ZZ -0.00013 -0.00001 -0.00372 -0.00408 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 49 4YZ 0.00003 -0.00011 0.00000 0.00002 0.00000 50 4 F 1S -0.00004 0.00001 0.49657 -0.49650 0.70209 51 2S -0.00016 0.00010 0.01014 -0.00975 0.01340 52 2PX 0.00002 0.00002 0.00029 -0.00022 0.00028 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00002 -0.00004 0.00002 -0.00003 0.00002 55 3S 0.00077 -0.00019 0.00649 -0.00757 0.01217 56 3PX 0.00025 -0.00007 -0.00024 0.00000 0.00031 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ -0.00007 0.00017 0.00002 0.00003 0.00004 59 4XX -0.00017 0.00002 -0.00389 0.00412 -0.00600 60 4YY -0.00011 0.00009 -0.00381 0.00398 -0.00601 61 4ZZ -0.00013 -0.00001 -0.00372 0.00408 -0.00601 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ -0.00003 0.00011 0.00000 0.00002 0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S -0.00004 0.00001 0.49657 -0.49650 -0.70209 66 2S -0.00016 0.00010 0.01014 -0.00975 -0.01340 67 2PX -0.00002 -0.00002 -0.00029 0.00022 0.00028 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00002 -0.00004 0.00002 -0.00003 -0.00002 70 3S 0.00077 -0.00019 0.00649 -0.00757 -0.01217 71 3PX -0.00025 0.00007 0.00024 0.00000 0.00031 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ -0.00007 0.00017 0.00002 0.00003 -0.00004 74 4XX -0.00017 0.00002 -0.00389 0.00412 0.00600 75 4YY -0.00011 0.00009 -0.00381 0.00398 0.00601 76 4ZZ -0.00013 -0.00001 -0.00372 0.00408 0.00601 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00003 -0.00011 0.00000 -0.00002 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S -0.00004 0.00001 0.49657 0.49650 0.00000 81 2S -0.00016 0.00010 0.01014 0.00975 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 83 2PY 0.00002 0.00002 0.00029 0.00022 0.00000 84 2PZ 0.00002 -0.00004 0.00002 0.00003 0.00000 85 3S 0.00077 -0.00019 0.00649 0.00757 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 87 3PY 0.00025 -0.00007 -0.00024 0.00000 0.00000 88 3PZ -0.00007 0.00017 0.00002 -0.00003 0.00000 89 4XX -0.00011 0.00009 -0.00381 -0.00398 0.00000 90 4YY -0.00017 0.00002 -0.00389 -0.00412 0.00000 91 4ZZ -0.00013 -0.00001 -0.00372 -0.00408 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00008 93 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 94 4YZ -0.00003 0.00011 0.00000 -0.00002 0.00000 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -24.74125 -9.82808 -7.59110 -7.59110 -7.58391 1 1 Cl 1S 0.00000 -0.28488 0.00000 0.00000 -0.00508 2 2S 0.00000 1.02375 0.00000 0.00000 0.01945 3 2PX 0.00000 0.00000 0.99113 0.00000 0.00000 4 2PY -0.00012 0.00000 0.00000 0.99113 0.00000 5 2PZ 0.00000 -0.01731 0.00000 0.00000 0.99127 6 3S 0.00000 0.06661 0.00000 0.00000 0.00170 7 3PX 0.00000 0.00000 0.02868 0.00000 0.00000 8 3PY 0.00022 0.00000 0.00000 0.02868 0.00000 9 3PZ 0.00000 -0.00220 0.00000 0.00000 0.02750 10 4S 0.00000 -0.01584 0.00000 0.00000 -0.01037 11 4PX 0.00000 0.00000 -0.00507 0.00000 0.00000 12 4PY -0.00140 0.00000 0.00000 -0.00507 0.00000 13 4PZ 0.00000 0.00305 0.00000 0.00000 -0.00216 14 5XX 0.00000 -0.01284 0.00000 0.00000 0.00156 15 5YY 0.00000 -0.01284 0.00000 0.00000 0.00156 16 5ZZ 0.00000 -0.01350 0.00000 0.00000 -0.00238 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00147 0.00000 0.00000 19 5YZ -0.00005 0.00000 0.00000 -0.00147 0.00000 20 2 F 1S 0.00000 -0.00036 0.00000 0.00000 -0.00043 21 2S 0.00000 -0.00174 0.00000 0.00000 -0.00324 22 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 23 2PY 0.00004 0.00000 0.00000 -0.00003 0.00000 24 2PZ 0.00000 -0.00004 0.00000 0.00000 -0.00051 25 3S 0.00000 0.00679 0.00000 0.00000 0.01012 26 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 27 3PY -0.00011 0.00000 0.00000 0.00001 0.00000 28 3PZ 0.00000 -0.00015 0.00000 0.00000 0.00536 29 4XX 0.00000 -0.00106 0.00000 0.00000 -0.00237 30 4YY 0.00000 -0.00106 0.00000 0.00000 -0.00237 31 4ZZ 0.00000 -0.00218 0.00000 0.00000 0.00067 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00066 0.00000 0.00000 34 4YZ -0.00011 0.00000 0.00000 -0.00066 0.00000 35 3 F 1S 0.70209 -0.00022 0.00000 0.00004 -0.00020 36 2S 0.01340 -0.00099 0.00000 0.00081 -0.00116 37 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 2PY -0.00028 0.00000 0.00000 -0.00031 0.00007 39 2PZ 0.00002 0.00006 0.00000 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0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 4ZZ 0.00078 92 4XY 0.00000 0.00143 93 4XZ 0.00000 0.00000 0.00004 94 4YZ 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 Cl 1S 1.99874 2 2S 1.99117 3 2PX 1.98833 4 2PY 1.98833 5 2PZ 1.99018 6 3S 1.70755 7 3PX 0.87467 8 3PY 0.87467 9 3PZ 1.05230 10 4S 0.17846 11 4PX 0.08366 12 4PY 0.08366 13 4PZ 0.22002 14 5XX 0.05748 15 5YY 0.05748 16 5ZZ 0.05786 17 5XY 0.04558 18 5XZ 0.03690 19 5YZ 0.03690 20 2 F 1S 1.99344 21 2S 0.96914 22 2PX 1.21975 23 2PY 1.21975 24 2PZ 0.80345 25 3S 1.00467 26 3PX 0.74236 27 3PY 0.74236 28 3PZ 0.52494 29 4XX 0.00340 30 4YY 0.00340 31 4ZZ 0.04001 32 4XY 0.00030 33 4XZ 0.00428 34 4YZ 0.00428 35 3 F 1S 1.99336 36 2S 0.95817 37 2PX 1.18911 38 2PY 0.87840 39 2PZ 1.18611 40 3S 1.00948 41 3PX 0.75264 42 3PY 0.58172 43 3PZ 0.75221 44 4XX 0.00302 45 4YY 0.03571 46 4ZZ 0.00330 47 4XY 0.00345 48 4XZ 0.00014 49 4YZ 0.00332 50 4 F 1S 1.99336 51 2S 0.95817 52 2PX 0.87840 53 2PY 1.18911 54 2PZ 1.18611 55 3S 1.00948 56 3PX 0.58172 57 3PY 0.75264 58 3PZ 0.75221 59 4XX 0.03571 60 4YY 0.00302 61 4ZZ 0.00330 62 4XY 0.00345 63 4XZ 0.00332 64 4YZ 0.00014 65 5 F 1S 1.99336 66 2S 0.95817 67 2PX 0.87840 68 2PY 1.18911 69 2PZ 1.18611 70 3S 1.00948 71 3PX 0.58172 72 3PY 0.75264 73 3PZ 0.75221 74 4XX 0.03571 75 4YY 0.00302 76 4ZZ 0.00330 77 4XY 0.00345 78 4XZ 0.00332 79 4YZ 0.00014 80 6 F 1S 1.99336 81 2S 0.95817 82 2PX 1.18911 83 2PY 0.87840 84 2PZ 1.18611 85 3S 1.00948 86 3PX 0.75264 87 3PY 0.58172 88 3PZ 0.75221 89 4XX 0.00302 90 4YY 0.03571 91 4ZZ 0.00330 92 4XY 0.00345 93 4XZ 0.00014 94 4YZ 0.00332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 14.945957 0.108611 0.067345 0.067345 0.067345 0.067345 2 F 0.108611 9.259450 -0.023134 -0.023134 -0.023134 -0.023134 3 F 0.067345 -0.023134 9.323286 -0.009213 -0.009213 0.001061 4 F 0.067345 -0.023134 -0.009213 9.323286 0.001061 -0.009213 5 F 0.067345 -0.023134 -0.009213 0.001061 9.323286 -0.009213 6 F 0.067345 -0.023134 0.001061 -0.009213 -0.009213 9.323286 Mulliken charges: 1 1 Cl 1.676050 2 F -0.275525 3 F -0.350131 4 F -0.350131 5 F -0.350131 6 F -0.350131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.676050 2 F -0.275525 3 F -0.350131 4 F -0.350131 5 F -0.350131 6 F -0.350131 Electronic spatial extent (au): = 520.0222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8353 Tot= 0.8353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8537 YY= -38.8537 ZZ= -34.2571 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5322 YY= -1.5322 ZZ= 3.0644 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1217 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5833 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5833 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.2342 YYYY= -190.2342 ZZZZ= -78.3637 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.0114 XXZZ= -44.7852 YYZZ= -44.7852 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.117686892439D+02 E-N=-3.103679879323D+03 KE= 9.542018562044D+02 Symmetry A1 KE= 6.444743466481D+02 Symmetry A2 KE= 1.273668639186D+01 Symmetry B1 KE= 1.484954115822D+02 Symmetry B2 KE= 1.484954115822D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.962401 136.913406 2 (A1)--O -24.791381 37.083980 3 (A1)--O -24.741249 37.087466 4 (B2)--O -24.741248 37.084375 5 (E)--O -24.741246 37.081534 6 (E)--O -24.741246 37.081534 7 (A1)--O -9.828083 21.595206 8 (E)--O -7.591098 20.556809 9 (E)--O -7.591098 20.556809 10 (A1)--O -7.583915 20.567514 11 (A1)--O -1.354837 3.197242 12 (A1)--O -1.228176 3.907714 13 (E)--O -1.224112 3.713675 14 (E)--O -1.224112 3.713675 15 (B2)--O -1.187693 4.019216 16 (A1)--O -0.930864 4.303092 17 (E)--O -0.657874 3.093116 18 (E)--O -0.657874 3.093116 19 (A1)--O -0.652580 2.965431 20 (E)--O -0.506167 3.007752 21 (E)--O -0.506167 3.007752 22 (B1)--O -0.494871 2.823343 23 (B2)--O -0.479070 3.234356 24 (A1)--O -0.455915 3.212500 25 (E)--O -0.435580 3.302248 26 (E)--O -0.435580 3.302248 27 (B2)--O -0.434364 3.314097 28 (E)--O -0.424927 3.492571 29 (E)--O -0.424927 3.492571 30 (A2)--O -0.405860 3.545001 31 (A1)--O -0.372816 3.751579 32 (A1)--V -0.163307 4.555624 33 (E)--V -0.086731 4.688170 34 (E)--V -0.086731 4.688170 35 (A1)--V 0.305131 2.393305 36 (E)--V 0.369965 2.154134 37 (E)--V 0.369965 2.154134 38 (A1)--V 0.448218 2.227296 39 (B1)--V 0.499808 3.058538 40 (E)--V 0.552105 3.029002 41 (E)--V 0.552105 3.029002 42 (A1)--V 0.747613 3.295372 43 (B2)--V 0.754121 3.491736 44 (B2)--V 1.028637 3.183052 45 (A1)--V 1.049542 3.430833 46 (E)--V 1.090619 4.206340 47 (E)--V 1.090619 4.206340 48 (B1)--V 1.091084 4.189388 49 (A1)--V 1.121121 4.338292 50 (E)--V 1.123257 4.014659 51 (E)--V 1.123257 4.014659 52 (B2)--V 1.171061 4.510221 53 (E)--V 1.247909 4.385831 54 (E)--V 1.247909 4.385831 55 (A1)--V 1.278512 4.151684 56 (A2)--V 1.362991 4.483158 57 (E)--V 1.400332 4.208196 58 (E)--V 1.400332 4.208196 59 (B2)--V 1.446729 3.399391 60 (A1)--V 1.469280 3.341418 61 (B2)--V 1.709545 2.828554 62 (E)--V 1.715597 2.792785 63 (E)--V 1.715597 2.792785 64 (B1)--V 1.732808 2.754209 65 (E)--V 1.794245 2.998650 66 (E)--V 1.794245 2.998650 67 (A1)--V 1.813854 2.923003 68 (B1)--V 1.820104 2.842635 69 (A2)--V 1.825223 2.826717 70 (E)--V 1.843827 3.218743 71 (E)--V 1.843827 3.218743 72 (B2)--V 1.877417 3.094863 73 (E)--V 1.889260 3.279408 74 (E)--V 1.889260 3.279408 75 (A2)--V 1.932655 3.309263 76 (B1)--V 1.935623 3.211042 77 (B2)--V 1.954120 3.196202 78 (A1)--V 1.954884 3.673490 79 (E)--V 1.958238 3.219369 80 (E)--V 1.958238 3.219369 81 (A1)--V 2.044401 4.918807 82 (E)--V 2.070407 3.694965 83 (E)--V 2.070407 3.694965 84 (E)--V 2.247875 5.329238 85 (E)--V 2.247875 5.329238 86 (A1)--V 2.571858 5.507131 87 (B2)--V 2.707341 5.213615 88 (A1)--V 2.881710 6.826954 89 (B2)--V 3.791331 10.850585 90 (A1)--V 3.831919 10.841427 91 (E)--V 4.320556 12.506101 92 (E)--V 4.320556 12.506101 93 (A1)--V 4.380442 13.801123 94 (A1)--V 6.410587 16.812037 Total kinetic energy from orbitals= 9.542018562044D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: clf5 optimisation Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -101.19792 2 Cl 1 S Cor( 2S) 1.99995 -10.50734 3 Cl 1 S Val( 3S) 1.81023 -0.99269 4 Cl 1 S Ryd( 4S) 0.01212 1.08470 5 Cl 1 S Ryd( 5S) 0.00001 4.14071 6 Cl 1 px Cor( 2p) 1.99998 -7.58696 7 Cl 1 px Val( 3p) 0.90836 -0.42681 8 Cl 1 px Ryd( 4p) 0.00836 0.51223 9 Cl 1 py Cor( 2p) 1.99998 -7.58696 10 Cl 1 py Val( 3p) 0.90836 -0.42681 11 Cl 1 py Ryd( 4p) 0.00836 0.51223 12 Cl 1 pz Cor( 2p) 1.99998 -7.58111 13 Cl 1 pz Val( 3p) 1.21724 -0.46691 14 Cl 1 pz Ryd( 4p) 0.01218 0.40668 15 Cl 1 dxy Ryd( 3d) 0.01840 0.64203 16 Cl 1 dxz Ryd( 3d) 0.01496 0.64823 17 Cl 1 dyz Ryd( 3d) 0.01496 0.64823 18 Cl 1 dx2y2 Ryd( 3d) 0.03541 0.83331 19 Cl 1 dz2 Ryd( 3d) 0.03300 0.81126 20 F 2 S Cor( 1S) 1.99998 -24.61486 21 F 2 S Val( 2S) 1.95712 -1.35418 22 F 2 S Ryd( 3S) 0.00422 1.25043 23 F 2 S Ryd( 4S) 0.00008 3.47557 24 F 2 px Val( 2p) 1.97221 -0.48022 25 F 2 px Ryd( 3p) 0.00063 1.26476 26 F 2 py Val( 2p) 1.97221 -0.48022 27 F 2 py Ryd( 3p) 0.00063 1.26476 28 F 2 pz Val( 2p) 1.42050 -0.48287 29 F 2 pz Ryd( 3p) 0.00025 3.01442 30 F 2 dxy Ryd( 3d) 0.00007 1.77222 31 F 2 dxz Ryd( 3d) 0.00193 1.83491 32 F 2 dyz Ryd( 3d) 0.00193 1.83491 33 F 2 dx2y2 Ryd( 3d) 0.00008 1.84111 34 F 2 dz2 Ryd( 3d) 0.00274 2.18231 35 F 3 S Cor( 1S) 1.99999 -24.56888 36 F 3 S Val( 2S) 1.95553 -1.30869 37 F 3 S Ryd( 3S) 0.00079 1.35253 38 F 3 S Ryd( 4S) 0.00020 3.49690 39 F 3 px Val( 2p) 1.96165 -0.43810 40 F 3 px Ryd( 3p) 0.00049 1.29182 41 F 3 py Val( 2p) 1.53146 -0.44217 42 F 3 py Ryd( 3p) 0.00041 2.51239 43 F 3 pz Val( 2p) 1.95957 -0.43899 44 F 3 pz Ryd( 3p) 0.00019 1.32006 45 F 3 dxy Ryd( 3d) 0.00162 1.85517 46 F 3 dxz Ryd( 3d) 0.00004 1.80649 47 F 3 dyz Ryd( 3d) 0.00154 1.86695 48 F 3 dx2y2 Ryd( 3d) 0.00178 2.08487 49 F 3 dz2 Ryd( 3d) 0.00065 1.92586 50 F 4 S Cor( 1S) 1.99999 -24.56888 51 F 4 S Val( 2S) 1.95553 -1.30869 52 F 4 S Ryd( 3S) 0.00079 1.35253 53 F 4 S Ryd( 4S) 0.00020 3.49690 54 F 4 px Val( 2p) 1.53146 -0.44217 55 F 4 px Ryd( 3p) 0.00041 2.51239 56 F 4 py Val( 2p) 1.96165 -0.43810 57 F 4 py Ryd( 3p) 0.00049 1.29182 58 F 4 pz Val( 2p) 1.95957 -0.43899 59 F 4 pz Ryd( 3p) 0.00019 1.32006 60 F 4 dxy Ryd( 3d) 0.00162 1.85517 61 F 4 dxz Ryd( 3d) 0.00154 1.86695 62 F 4 dyz Ryd( 3d) 0.00004 1.80649 63 F 4 dx2y2 Ryd( 3d) 0.00178 2.08487 64 F 4 dz2 Ryd( 3d) 0.00065 1.92586 65 F 5 S Cor( 1S) 1.99999 -24.56888 66 F 5 S Val( 2S) 1.95553 -1.30869 67 F 5 S Ryd( 3S) 0.00079 1.35253 68 F 5 S Ryd( 4S) 0.00020 3.49690 69 F 5 px Val( 2p) 1.53146 -0.44217 70 F 5 px Ryd( 3p) 0.00041 2.51239 71 F 5 py Val( 2p) 1.96165 -0.43810 72 F 5 py Ryd( 3p) 0.00049 1.29182 73 F 5 pz Val( 2p) 1.95957 -0.43899 74 F 5 pz Ryd( 3p) 0.00019 1.32006 75 F 5 dxy Ryd( 3d) 0.00162 1.85517 76 F 5 dxz Ryd( 3d) 0.00154 1.86695 77 F 5 dyz Ryd( 3d) 0.00004 1.80649 78 F 5 dx2y2 Ryd( 3d) 0.00178 2.08487 79 F 5 dz2 Ryd( 3d) 0.00065 1.92586 80 F 6 S Cor( 1S) 1.99999 -24.56888 81 F 6 S Val( 2S) 1.95553 -1.30869 82 F 6 S Ryd( 3S) 0.00079 1.35253 83 F 6 S Ryd( 4S) 0.00020 3.49690 84 F 6 px Val( 2p) 1.96165 -0.43810 85 F 6 px Ryd( 3p) 0.00049 1.29182 86 F 6 py Val( 2p) 1.53146 -0.44217 87 F 6 py Ryd( 3p) 0.00041 2.51239 88 F 6 pz Val( 2p) 1.95957 -0.43899 89 F 6 pz Ryd( 3p) 0.00019 1.32006 90 F 6 dxy Ryd( 3d) 0.00162 1.85517 91 F 6 dxz Ryd( 3d) 0.00004 1.80649 92 F 6 dyz Ryd( 3d) 0.00154 1.86695 93 F 6 dx2y2 Ryd( 3d) 0.00178 2.08487 94 F 6 dz2 Ryd( 3d) 0.00065 1.92586 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.99817 9.99988 4.84419 0.15777 15.00183 F 2 -0.33457 1.99998 7.32203 0.01257 9.33457 F 3 -0.41590 1.99999 7.40821 0.00770 9.41590 F 4 -0.41590 1.99999 7.40821 0.00770 9.41590 F 5 -0.41590 1.99999 7.40821 0.00770 9.41590 F 6 -0.41590 1.99999 7.40821 0.00770 9.41590 ======================================================================= * Total * 0.00000 19.99980 41.79906 0.20114 62.00000 Natural Population -------------------------------------------------------- Core 19.99980 ( 99.9990% of 20) Valence 41.79906 ( 99.5216% of 42) Natural Minimal Basis 61.79886 ( 99.6756% of 62) Natural Rydberg Basis 0.20114 ( 0.3244% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.81)3p( 3.03)4S( 0.01)3d( 0.12)4p( 0.03) F 2 [core]2S( 1.96)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 5 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 6 [core]2S( 1.96)2p( 5.45)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 60.80315 1.19685 10 5 0 16 5 5 0.12 2(2) 1.90 60.80315 1.19685 10 5 0 16 5 5 0.12 3(1) 1.80 60.80315 1.19685 10 5 0 16 1 5 0.12 4(2) 1.80 60.80315 1.19685 10 5 0 16 1 5 0.12 5(1) 1.70 60.80315 1.19685 10 5 0 16 0 5 0.12 6(2) 1.70 60.80315 1.19685 10 5 0 16 0 5 0.12 7(1) 1.60 60.80315 1.19685 10 5 0 16 0 5 0.12 8(2) 1.60 60.80315 1.19685 10 5 0 16 0 5 0.12 9(1) 1.50 60.80315 1.19685 10 5 0 16 0 5 0.12 10(2) 1.50 60.80315 1.19685 10 5 0 16 0 5 0.12 11(1) 1.90 60.80315 1.19685 10 5 0 16 5 5 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99980 ( 99.999% of 20) Valence Lewis 40.80335 ( 97.151% of 42) ================== ============================ Total Lewis 60.80315 ( 98.070% of 62) ----------------------------------------------------- Valence non-Lewis 1.11250 ( 1.794% of 62) Rydberg non-Lewis 0.08435 ( 0.136% of 62) ================== ============================ Total non-Lewis 1.19685 ( 1.930% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.79548) BD ( 1)Cl 1 - F 2 ( 26.22%) 0.5120*Cl 1 s( 11.01%)p 5.10( 56.12%)d 2.99( 32.87%) 0.0000 0.0000 0.3206 0.0855 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7091 0.2416 0.0000 0.0000 0.0000 0.0000 0.5734 ( 73.78%) 0.8590* F 2 s( 6.56%)p14.22( 93.25%)d 0.03( 0.19%) 0.0000 0.2559 -0.0088 0.0019 0.0000 0.0000 0.0000 0.0000 0.9656 0.0096 0.0000 0.0000 0.0000 0.0000 0.0437 2. (1.84591) BD ( 1)Cl 1 - F 3 ( 21.71%) 0.4659*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 -0.1510 0.1213 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 0.2726 0.1461 0.0000 0.0000 0.0269 0.5000 0.3418 ( 78.29%) 0.8848* F 3 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 -0.2826 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0200 -0.0016 0.0000 0.0000 0.0008 0.0337 0.0204 3. (1.84591) BD ( 1)Cl 1 - F 4 ( 21.71%) 0.4659*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 0.1510 -0.1213 0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 -0.2726 -0.1461 0.0000 0.0269 0.0000 0.5000 -0.3418 ( 78.29%) 0.8848* F 4 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 0.2826 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0200 0.0016 0.0000 0.0008 0.0000 0.0337 -0.0204 4. (1.84591) BD ( 1)Cl 1 - F 5 ( 21.71%) 0.4659*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 -0.1510 0.1213 -0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 0.2726 0.1461 0.0000 0.0269 0.0000 -0.5000 0.3418 ( 78.29%) 0.8848* F 5 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 -0.2826 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0200 -0.0016 0.0000 0.0008 0.0000 -0.0337 0.0204 5. (1.84591) BD ( 1)Cl 1 - F 6 ( 21.71%) 0.4659*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 0.1510 -0.1213 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 -0.2726 -0.1461 0.0000 0.0000 0.0269 -0.5000 -0.3418 ( 78.29%) 0.8848* F 6 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 0.2826 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0200 0.0016 0.0000 0.0000 0.0008 -0.0337 -0.0204 6. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99995) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99828) LP ( 1)Cl 1 s( 80.55%)p 0.24( 19.39%)d 0.00( 0.06%) 0.0000 0.0000 0.8972 0.0215 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4392 0.0317 0.0000 0.0000 0.0000 0.0000 0.0249 17. (1.99773) LP ( 1) F 2 s( 93.43%)p 0.07( 6.57%)d 0.00( 0.00%) 0.0000 0.9666 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2563 0.0005 0.0000 0.0000 0.0000 0.0000 0.0020 18. (1.97393) LP ( 2) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 0.0000 19. (1.97393) LP ( 3) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 20. (1.99792) LP ( 1) F 3 s( 87.17%)p 0.15( 12.82%)d 0.00( 0.00%) 0.0000 0.9337 -0.0021 -0.0006 0.0000 0.0000 0.2705 -0.0016 -0.2347 0.0007 0.0000 0.0000 0.0060 -0.0007 -0.0006 21. (1.96310) LP ( 2) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0022 0.0000 0.0000 0.0000 22. (1.95906) LP ( 3) F 3 s( 4.83%)p19.69( 95.10%)d 0.01( 0.07%) 0.0000 0.2198 -0.0022 -0.0013 0.0000 0.0000 0.0850 0.0027 0.9715 -0.0024 0.0000 0.0000 -0.0260 0.0012 0.0032 23. (1.99792) LP ( 1) F 4 s( 87.17%)p 0.15( 12.82%)d 0.00( 0.00%) 0.0000 0.9337 -0.0021 -0.0006 -0.2705 0.0016 0.0000 0.0000 -0.2347 0.0007 0.0000 -0.0060 0.0000 0.0007 -0.0006 24. (1.96310) LP ( 2) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0268 0.0000 0.0022 0.0000 0.0000 25. (1.95906) LP ( 3) F 4 s( 4.83%)p19.69( 95.10%)d 0.01( 0.07%) 0.0000 0.2198 -0.0022 -0.0013 -0.0850 -0.0027 0.0000 0.0000 0.9715 -0.0024 0.0000 0.0260 0.0000 -0.0012 0.0032 26. (1.99792) LP ( 1) F 5 s( 87.17%)p 0.15( 12.82%)d 0.00( 0.00%) 0.0000 0.9337 -0.0021 -0.0006 0.2705 -0.0016 0.0000 0.0000 -0.2347 0.0007 0.0000 0.0060 0.0000 0.0007 -0.0006 27. (1.96310) LP ( 2) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 -0.0268 0.0000 0.0022 0.0000 0.0000 28. (1.95906) LP ( 3) F 5 s( 4.83%)p19.69( 95.10%)d 0.01( 0.07%) 0.0000 0.2198 -0.0022 -0.0013 0.0850 0.0027 0.0000 0.0000 0.9715 -0.0024 0.0000 -0.0260 0.0000 -0.0012 0.0032 29. (1.99792) LP ( 1) F 6 s( 87.17%)p 0.15( 12.82%)d 0.00( 0.00%) 0.0000 0.9337 -0.0021 -0.0006 0.0000 0.0000 -0.2705 0.0016 -0.2347 0.0007 0.0000 0.0000 -0.0060 -0.0007 -0.0006 30. (1.96310) LP ( 2) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0268 0.0022 0.0000 0.0000 0.0000 31. (1.95906) LP ( 3) F 6 s( 4.83%)p19.69( 95.10%)d 0.01( 0.07%) 0.0000 0.2198 -0.0022 -0.0013 0.0000 0.0000 -0.0850 -0.0027 0.9715 -0.0024 0.0000 0.0000 0.0260 0.0012 0.0032 32. (0.01840) RY*( 1)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 33. (0.01491) RY*( 2)Cl 1 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9326 0.0000 0.0000 0.0000 34. (0.01491) RY*( 3)Cl 1 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.9326 0.0000 0.0000 35. (0.00725) RY*( 4)Cl 1 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9331 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3590 0.0000 0.0000 36. (0.00725) RY*( 5)Cl 1 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3590 0.0000 0.0000 0.0000 37. (0.00595) RY*( 6)Cl 1 s( 26.68%)p 2.58( 68.81%)d 0.17( 4.51%) 0.0000 0.0000 0.0285 0.5154 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.8288 0.0000 0.0000 0.0000 0.0000 0.2124 38. (0.00037) RY*( 7)Cl 1 s( 67.13%)p 0.26( 17.29%)d 0.23( 15.58%) 0.0000 0.0000 0.0143 0.8096 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0760 0.4088 0.0000 0.0000 0.0000 0.0000 -0.3947 39. (0.00000) RY*( 8)Cl 1 s( 99.62%)p 0.00( 0.14%)d 0.00( 0.24%) 40. (0.00449) RY*( 1) F 2 s( 99.89%)p 0.00( 0.01%)d 0.00( 0.11%) 0.0000 0.0039 0.9994 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0095 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0324 41. (0.00077) RY*( 2) F 2 s( 0.00%)p 1.00( 76.71%)d 0.30( 23.29%) 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.0000 0.4825 0.0000 0.0000 0.0000 42. (0.00077) RY*( 3) F 2 s( 0.00%)p 1.00( 76.71%)d 0.30( 23.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.4825 0.0000 0.0000 43. (0.00019) RY*( 4) F 2 s( 30.08%)p 1.62( 48.76%)d 0.70( 21.16%) 0.0000 -0.0081 0.0161 0.5481 0.0000 0.0000 0.0000 0.0000 -0.0266 0.6978 0.0000 0.0000 0.0000 0.0000 0.4600 44. (0.00008) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00007) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00006) RY*( 7) F 2 s( 0.00%)p 1.00( 23.37%)d 3.28( 76.63%) 47. (0.00006) RY*( 8) F 2 s( 0.00%)p 1.00( 23.37%)d 3.28( 76.63%) 48. (0.00001) RY*( 9) F 2 s( 62.08%)p 0.61( 37.92%)d 0.00( 0.00%) 49. (0.00002) RY*(10) F 2 s( 7.97%)p 1.69( 13.49%)d 9.85( 78.54%) 50. (0.00068) RY*( 1) F 3 s( 84.10%)p 0.11( 9.09%)d 0.08( 6.80%) 0.0000 0.0039 0.8808 -0.2553 0.0000 0.0000 -0.0049 0.3004 -0.0019 0.0256 0.0000 0.0000 -0.0633 0.2119 0.1384 51. (0.00064) RY*( 2) F 3 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 -0.5463 -0.0338 0.0000 0.0000 0.0000 52. (0.00047) RY*( 3) F 3 s( 32.14%)p 1.26( 40.59%)d 0.85( 27.26%) 0.0000 0.0005 0.3226 0.4662 0.0000 0.0000 0.0015 -0.6343 0.0146 -0.0579 0.0000 0.0000 0.4591 0.2473 0.0260 53. (0.00021) RY*( 4) F 3 s( 3.11%)p25.44( 79.09%)d 5.73( 17.80%) 0.0000 -0.0016 0.0624 0.1649 0.0000 0.0000 0.0056 -0.1393 -0.0053 0.8783 0.0000 0.0000 -0.3293 0.0938 -0.2466 54. (0.00008) RY*( 5) F 3 s( 27.76%)p 0.02( 0.66%)d 2.58( 71.58%) 55. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 15.86%)d 5.30( 84.14%) 56. (0.00003) RY*( 7) F 3 s( 12.97%)p 0.46( 6.01%)d 6.25( 81.02%) 57. (0.00002) RY*( 8) F 3 s( 0.00%)p 1.00( 14.17%)d 6.06( 85.83%) 58. (0.00000) RY*( 9) F 3 s( 35.88%)p 1.32( 47.46%)d 0.46( 16.66%) 59. (0.00001) RY*(10) F 3 s( 4.03%)p 4.30( 17.32%)d19.50( 78.65%) 60. (0.00068) RY*( 1) F 4 s( 84.10%)p 0.11( 9.09%)d 0.08( 6.80%) 0.0000 0.0039 0.8808 -0.2553 0.0049 -0.3004 0.0000 0.0000 -0.0019 0.0256 0.0000 0.0633 0.0000 -0.2119 0.1384 61. (0.00064) RY*( 2) F 4 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.5463 0.0000 -0.0338 0.0000 0.0000 62. (0.00047) RY*( 3) F 4 s( 32.14%)p 1.26( 40.59%)d 0.85( 27.26%) 0.0000 0.0005 0.3226 0.4662 -0.0015 0.6343 0.0000 0.0000 0.0146 -0.0579 0.0000 -0.4591 0.0000 -0.2473 0.0260 63. (0.00021) RY*( 4) F 4 s( 3.11%)p25.44( 79.09%)d 5.73( 17.80%) 0.0000 -0.0016 0.0624 0.1649 -0.0056 0.1393 0.0000 0.0000 -0.0053 0.8783 0.0000 0.3293 0.0000 -0.0938 -0.2466 64. (0.00008) RY*( 5) F 4 s( 27.76%)p 0.02( 0.66%)d 2.58( 71.58%) 65. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 15.86%)d 5.30( 84.14%) 66. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 14.17%)d 6.06( 85.83%) 67. (0.00003) RY*( 8) F 4 s( 12.97%)p 0.46( 6.01%)d 6.25( 81.02%) 68. (0.00000) RY*( 9) F 4 s( 35.88%)p 1.32( 47.46%)d 0.46( 16.66%) 69. (0.00001) RY*(10) F 4 s( 4.03%)p 4.30( 17.32%)d19.50( 78.65%) 70. (0.00068) RY*( 1) F 5 s( 84.10%)p 0.11( 9.09%)d 0.08( 6.80%) 0.0000 0.0039 0.8808 -0.2553 -0.0049 0.3004 0.0000 0.0000 -0.0019 0.0256 0.0000 -0.0633 0.0000 -0.2119 0.1384 71. (0.00064) RY*( 2) F 5 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 -0.5463 0.0000 -0.0338 0.0000 0.0000 72. (0.00047) RY*( 3) F 5 s( 32.14%)p 1.26( 40.59%)d 0.85( 27.26%) 0.0000 0.0005 0.3226 0.4662 0.0015 -0.6343 0.0000 0.0000 0.0146 -0.0579 0.0000 0.4591 0.0000 -0.2473 0.0260 73. (0.00021) RY*( 4) F 5 s( 3.11%)p25.44( 79.09%)d 5.73( 17.80%) 0.0000 -0.0016 0.0624 0.1649 0.0056 -0.1393 0.0000 0.0000 -0.0053 0.8783 0.0000 -0.3293 0.0000 -0.0938 -0.2466 74. (0.00008) RY*( 5) F 5 s( 27.76%)p 0.02( 0.66%)d 2.58( 71.58%) 75. (0.00005) RY*( 6) F 5 s( 0.00%)p 1.00( 15.86%)d 5.30( 84.14%) 76. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 14.17%)d 6.06( 85.83%) 77. (0.00003) RY*( 8) F 5 s( 12.97%)p 0.46( 6.01%)d 6.25( 81.02%) 78. (0.00000) RY*( 9) F 5 s( 35.88%)p 1.32( 47.46%)d 0.46( 16.66%) 79. (0.00001) RY*(10) F 5 s( 4.03%)p 4.30( 17.32%)d19.50( 78.65%) 80. (0.00068) RY*( 1) F 6 s( 84.10%)p 0.11( 9.09%)d 0.08( 6.80%) 0.0000 0.0039 0.8808 -0.2553 0.0000 0.0000 0.0049 -0.3004 -0.0019 0.0256 0.0000 0.0000 0.0633 0.2119 0.1384 81. (0.00064) RY*( 2) F 6 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 0.5463 -0.0338 0.0000 0.0000 0.0000 82. (0.00047) RY*( 3) F 6 s( 32.14%)p 1.26( 40.59%)d 0.85( 27.26%) 0.0000 0.0005 0.3226 0.4662 0.0000 0.0000 -0.0015 0.6343 0.0146 -0.0579 0.0000 0.0000 -0.4591 0.2473 0.0260 83. (0.00021) RY*( 4) F 6 s( 3.11%)p25.44( 79.09%)d 5.73( 17.80%) 0.0000 -0.0016 0.0624 0.1649 0.0000 0.0000 -0.0056 0.1393 -0.0053 0.8783 0.0000 0.0000 0.3293 0.0938 -0.2466 84. (0.00008) RY*( 5) F 6 s( 27.76%)p 0.02( 0.66%)d 2.58( 71.58%) 85. (0.00005) RY*( 6) F 6 s( 0.00%)p 1.00( 15.86%)d 5.30( 84.14%) 86. (0.00003) RY*( 7) F 6 s( 12.97%)p 0.46( 6.01%)d 6.25( 81.02%) 87. (0.00002) RY*( 8) F 6 s( 0.00%)p 1.00( 14.17%)d 6.06( 85.83%) 88. (0.00000) RY*( 9) F 6 s( 35.88%)p 1.32( 47.46%)d 0.46( 16.66%) 89. (0.00001) RY*(10) F 6 s( 4.03%)p 4.30( 17.32%)d19.50( 78.65%) 90. (0.22003) BD*( 1)Cl 1 - F 2 ( 73.78%) 0.8590*Cl 1 s( 11.01%)p 5.10( 56.12%)d 2.99( 32.87%) 0.0000 0.0000 0.3206 0.0855 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7091 0.2416 0.0000 0.0000 0.0000 0.0000 0.5734 ( 26.22%) -0.5120* F 2 s( 6.56%)p14.22( 93.25%)d 0.03( 0.19%) 0.0000 0.2559 -0.0088 0.0019 0.0000 0.0000 0.0000 0.0000 0.9656 0.0096 0.0000 0.0000 0.0000 0.0000 0.0437 91. (0.22312) BD*( 1)Cl 1 - F 3 ( 78.29%) 0.8848*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 -0.1510 0.1213 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 0.2726 0.1461 0.0000 0.0000 0.0269 0.5000 0.3418 ( 21.71%) -0.4659* F 3 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 -0.2826 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0200 -0.0016 0.0000 0.0000 0.0008 0.0337 0.0204 92. (0.22312) BD*( 1)Cl 1 - F 4 ( 78.29%) 0.8848*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 0.1510 -0.1213 0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 -0.2726 -0.1461 0.0000 0.0269 0.0000 0.5000 -0.3418 ( 21.71%) -0.4659* F 4 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 0.2826 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0200 0.0016 0.0000 0.0008 0.0000 0.0337 -0.0204 93. (0.22312) BD*( 1)Cl 1 - F 5 ( 78.29%) 0.8848*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 -0.1510 0.1213 -0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 0.2726 0.1461 0.0000 0.0269 0.0000 -0.5000 0.3418 ( 21.71%) -0.4659* F 5 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 -0.2826 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0200 -0.0016 0.0000 0.0008 0.0000 -0.0337 0.0204 94. (0.22312) BD*( 1)Cl 1 - F 6 ( 78.29%) 0.8848*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 0.1510 -0.1213 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 -0.2726 -0.1461 0.0000 0.0000 0.0269 -0.5000 -0.3418 ( 21.71%) -0.4659* F 6 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 0.2826 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0200 0.0016 0.0000 0.0000 0.0008 -0.0337 -0.0204 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1)Cl 1 - F 3 94.4 90.0 121.7 90.0 27.2 88.7 270.0 3.1 3. BD ( 1)Cl 1 - F 4 94.4 180.0 121.7 180.0 27.2 88.7 0.0 3.1 4. BD ( 1)Cl 1 - F 5 94.4 0.0 121.7 0.0 27.2 88.7 180.0 3.1 5. BD ( 1)Cl 1 - F 6 94.4 270.0 121.7 270.0 27.2 88.7 90.0 3.1 18. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 21. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 3 -- -- 5.2 90.0 -- -- -- -- 24. LP ( 2) F 4 -- -- 90.0 90.0 -- -- -- -- 25. LP ( 3) F 4 -- -- 5.2 180.0 -- -- -- -- 27. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 28. LP ( 3) F 5 -- -- 5.2 0.0 -- -- -- -- 30. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) F 6 -- -- 5.2 270.0 -- -- -- -- 91. BD*( 1)Cl 1 - F 3 94.4 90.0 121.7 90.0 27.2 88.7 270.0 3.1 92. BD*( 1)Cl 1 - F 4 94.4 180.0 121.7 180.0 27.2 88.7 0.0 3.1 93. BD*( 1)Cl 1 - F 5 94.4 0.0 121.7 0.0 27.2 88.7 180.0 3.1 94. BD*( 1)Cl 1 - F 6 94.4 270.0 121.7 270.0 27.2 88.7 90.0 3.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 37. RY*( 6)Cl 1 2.18 1.45 0.053 1. BD ( 1)Cl 1 - F 2 / 40. RY*( 1) F 2 5.54 1.95 0.098 1. BD ( 1)Cl 1 - F 2 / 43. RY*( 4) F 2 2.41 3.31 0.084 1. BD ( 1)Cl 1 - F 2 / 48. RY*( 9) F 2 1.27 4.83 0.074 1. BD ( 1)Cl 1 - F 2 / 90. BD*( 1)Cl 1 - F 2 6.24 0.81 0.064 1. BD ( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 44.24 0.87 0.176 1. BD ( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 44.24 0.87 0.176 1. BD ( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 44.24 0.87 0.176 1. BD ( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 44.24 0.87 0.176 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 2. BD ( 1)Cl 1 - F 3 / 40. RY*( 1) F 2 1.71 1.88 0.053 2. BD ( 1)Cl 1 - F 3 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.135 2. BD ( 1)Cl 1 - F 3 / 91. BD*( 1)Cl 1 - F 3 7.56 0.79 0.070 2. BD ( 1)Cl 1 - F 3 / 92. BD*( 1)Cl 1 - F 4 8.39 0.79 0.074 2. BD ( 1)Cl 1 - F 3 / 93. BD*( 1)Cl 1 - F 5 8.39 0.79 0.074 2. BD ( 1)Cl 1 - F 3 / 94. BD*( 1)Cl 1 - F 6 94.80 0.79 0.249 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 3. BD ( 1)Cl 1 - F 4 / 40. RY*( 1) F 2 1.71 1.88 0.053 3. BD ( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.135 3. BD ( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 8.39 0.79 0.074 3. BD ( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 4 7.56 0.79 0.070 3. BD ( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 94.80 0.79 0.249 3. BD ( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 8.39 0.79 0.074 4. BD ( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 4. BD ( 1)Cl 1 - F 5 / 40. RY*( 1) F 2 1.71 1.88 0.053 4. BD ( 1)Cl 1 - F 5 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.135 4. BD ( 1)Cl 1 - F 5 / 91. BD*( 1)Cl 1 - F 3 8.39 0.79 0.074 4. BD ( 1)Cl 1 - F 5 / 92. BD*( 1)Cl 1 - F 4 94.80 0.79 0.249 4. BD ( 1)Cl 1 - F 5 / 93. BD*( 1)Cl 1 - F 5 7.56 0.79 0.070 4. BD ( 1)Cl 1 - F 5 / 94. BD*( 1)Cl 1 - F 6 8.39 0.79 0.074 5. BD ( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 5. BD ( 1)Cl 1 - F 6 / 40. RY*( 1) F 2 1.71 1.88 0.053 5. BD ( 1)Cl 1 - F 6 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.135 5. BD ( 1)Cl 1 - F 6 / 91. BD*( 1)Cl 1 - F 3 94.80 0.79 0.249 5. BD ( 1)Cl 1 - F 6 / 92. BD*( 1)Cl 1 - F 4 8.39 0.79 0.074 5. BD ( 1)Cl 1 - F 6 / 93. BD*( 1)Cl 1 - F 5 8.39 0.79 0.074 5. BD ( 1)Cl 1 - F 6 / 94. BD*( 1)Cl 1 - F 6 7.56 0.79 0.070 7. CR ( 2)Cl 1 / 90. BD*( 1)Cl 1 - F 2 1.24 10.61 0.108 11. CR ( 1) F 2 / 91. BD*( 1)Cl 1 - F 3 0.65 24.77 0.120 11. CR ( 1) F 2 / 92. BD*( 1)Cl 1 - F 4 0.65 24.77 0.120 11. CR ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 0.65 24.77 0.120 11. CR ( 1) F 2 / 94. BD*( 1)Cl 1 - F 6 0.65 24.77 0.120 12. CR ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 1.92 24.72 0.206 13. CR ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 1.92 24.72 0.206 14. CR ( 1) F 5 / 92. BD*( 1)Cl 1 - F 4 1.92 24.72 0.206 15. CR ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 1.92 24.72 0.206 16. LP ( 1)Cl 1 / 90. BD*( 1)Cl 1 - F 2 6.37 1.01 0.076 17. LP ( 1) F 2 / 37. RY*( 6)Cl 1 2.84 2.02 0.068 17. LP ( 1) F 2 / 91. BD*( 1)Cl 1 - F 3 1.62 1.44 0.046 17. LP ( 1) F 2 / 92. BD*( 1)Cl 1 - F 4 1.62 1.44 0.046 17. LP ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 1.62 1.44 0.046 17. LP ( 1) F 2 / 94. BD*( 1)Cl 1 - F 6 1.62 1.44 0.046 18. LP ( 2) F 2 / 33. RY*( 2)Cl 1 2.11 1.07 0.042 18. LP ( 2) F 2 / 36. RY*( 5)Cl 1 1.04 1.05 0.030 18. LP ( 2) F 2 / 92. BD*( 1)Cl 1 - F 4 2.39 0.64 0.037 18. LP ( 2) F 2 / 93. BD*( 1)Cl 1 - F 5 2.39 0.64 0.037 19. LP ( 3) F 2 / 34. RY*( 3)Cl 1 2.11 1.07 0.042 19. LP ( 3) F 2 / 35. RY*( 4)Cl 1 1.04 1.05 0.030 19. LP ( 3) F 2 / 91. BD*( 1)Cl 1 - F 3 2.39 0.64 0.037 19. LP ( 3) F 2 / 94. BD*( 1)Cl 1 - F 6 2.39 0.64 0.037 20. LP ( 1) F 3 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 20. LP ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 5.62 1.34 0.082 21. LP ( 2) F 3 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 21. LP ( 2) F 3 / 92. BD*( 1)Cl 1 - F 4 2.52 0.59 0.036 21. LP ( 2) F 3 / 93. BD*( 1)Cl 1 - F 5 2.52 0.59 0.036 22. LP ( 3) F 3 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 22. LP ( 3) F 3 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 22. LP ( 3) F 3 / 94. BD*( 1)Cl 1 - F 6 3.10 0.64 0.042 23. LP ( 1) F 4 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 23. LP ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 5.62 1.34 0.082 24. LP ( 2) F 4 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 24. LP ( 2) F 4 / 91. BD*( 1)Cl 1 - F 3 2.52 0.59 0.036 24. LP ( 2) F 4 / 94. BD*( 1)Cl 1 - F 6 2.52 0.59 0.036 25. LP ( 3) F 4 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 25. LP ( 3) F 4 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 25. LP ( 3) F 4 / 93. BD*( 1)Cl 1 - F 5 3.10 0.64 0.042 26. LP ( 1) F 5 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 26. LP ( 1) F 5 / 92. BD*( 1)Cl 1 - F 4 5.62 1.34 0.082 27. LP ( 2) F 5 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 27. LP ( 2) F 5 / 91. BD*( 1)Cl 1 - F 3 2.52 0.59 0.036 27. LP ( 2) F 5 / 94. BD*( 1)Cl 1 - F 6 2.52 0.59 0.036 28. LP ( 3) F 5 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 28. LP ( 3) F 5 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 28. LP ( 3) F 5 / 92. BD*( 1)Cl 1 - F 4 3.10 0.64 0.042 29. LP ( 1) F 6 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 29. LP ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 5.62 1.34 0.082 30. LP ( 2) F 6 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 30. LP ( 2) F 6 / 92. BD*( 1)Cl 1 - F 4 2.52 0.59 0.036 30. LP ( 2) F 6 / 93. BD*( 1)Cl 1 - F 5 2.52 0.59 0.036 31. LP ( 3) F 6 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 31. LP ( 3) F 6 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 31. LP ( 3) F 6 / 91. BD*( 1)Cl 1 - F 3 3.10 0.64 0.042 90. BD*( 1)Cl 1 - F 2 / 38. RY*( 7)Cl 1 4.09 0.80 0.153 90. BD*( 1)Cl 1 - F 2 / 49. RY*( 10) F 2 0.75 1.86 0.101 90. BD*( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 168.27 0.05 0.179 90. BD*( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 168.27 0.05 0.179 90. BD*( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 168.27 0.05 0.179 90. BD*( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 168.27 0.05 0.179 91. BD*( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 91. BD*( 1)Cl 1 - F 3 / 40. RY*( 1) F 2 1.89 1.09 0.120 91. BD*( 1)Cl 1 - F 3 / 43. RY*( 4) F 2 0.75 2.45 0.114 92. BD*( 1)Cl 1 - F 4 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 92. BD*( 1)Cl 1 - F 4 / 40. RY*( 1) F 2 1.89 1.09 0.120 92. BD*( 1)Cl 1 - F 4 / 43. RY*( 4) F 2 0.75 2.45 0.114 93. BD*( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 93. BD*( 1)Cl 1 - F 5 / 40. RY*( 1) F 2 1.89 1.09 0.120 93. BD*( 1)Cl 1 - F 5 / 43. RY*( 4) F 2 0.75 2.45 0.114 94. BD*( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 94. BD*( 1)Cl 1 - F 6 / 40. RY*( 1) F 2 1.89 1.09 0.120 94. BD*( 1)Cl 1 - F 6 / 43. RY*( 4) F 2 0.75 2.45 0.114 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Cl) 1. BD ( 1)Cl 1 - F 2 1.79548 -0.71238 91(g),92(g),93(g),94(g) 90(g),40(g),43(g),37(g) 48(g) 2. BD ( 1)Cl 1 - F 3 1.84591 -0.64098 94(g),90(g),92(g),93(g) 91(g),40(v),37(g) 3. BD ( 1)Cl 1 - F 4 1.84591 -0.64098 93(g),90(g),91(g),94(g) 92(g),40(v),37(g) 4. BD ( 1)Cl 1 - F 5 1.84591 -0.64098 92(g),90(g),91(g),94(g) 93(g),40(v),37(g) 5. BD ( 1)Cl 1 - F 6 1.84591 -0.64098 91(g),90(g),92(g),93(g) 94(g),40(v),37(g) 6. CR ( 1)Cl 1 2.00000 -101.19792 7. CR ( 2)Cl 1 1.99995 -10.50724 90(g) 8. CR ( 3)Cl 1 1.99998 -7.58695 9. CR ( 4)Cl 1 1.99998 -7.58695 10. CR ( 5)Cl 1 1.99998 -7.58110 11. CR ( 1) F 2 1.99998 -24.61492 91(v),92(v),93(v),94(v) 12. CR ( 1) F 3 1.99999 -24.56899 94(v) 13. CR ( 1) F 4 1.99999 -24.56899 93(v) 14. CR ( 1) F 5 1.99999 -24.56899 92(v) 15. CR ( 1) F 6 1.99999 -24.56899 91(v) 16. LP ( 1)Cl 1 1.99828 -0.90830 90(g) 17. LP ( 1) F 2 1.99773 -1.28393 37(v),91(v),92(v),93(v) 94(v) 18. LP ( 2) F 2 1.97393 -0.48158 92(v),93(v),33(v),36(v) 19. LP ( 3) F 2 1.97393 -0.48158 91(v),94(v),34(v),35(v) 20. LP ( 1) F 3 1.99792 -1.18599 94(v),35(v),90(v) 21. LP ( 2) F 3 1.96310 -0.43923 32(v),92(v),93(v) 22. LP ( 3) F 3 1.95906 -0.48153 34(v),94(v),90(v) 23. LP ( 1) F 4 1.99792 -1.18599 93(v),36(v),90(v) 24. LP ( 2) F 4 1.96310 -0.43923 32(v),91(v),94(v) 25. LP ( 3) F 4 1.95906 -0.48153 33(v),93(v),90(v) 26. LP ( 1) F 5 1.99792 -1.18599 92(v),36(v),90(v) 27. LP ( 2) F 5 1.96310 -0.43923 32(v),91(v),94(v) 28. LP ( 3) F 5 1.95906 -0.48153 33(v),92(v),90(v) 29. LP ( 1) F 6 1.99792 -1.18599 91(v),35(v),90(v) 30. LP ( 2) F 6 1.96310 -0.43923 32(v),92(v),93(v) 31. LP ( 3) F 6 1.95906 -0.48153 34(v),91(v),90(v) 32. RY*( 1)Cl 1 0.01840 0.64203 33. RY*( 2)Cl 1 0.01491 0.58614 34. RY*( 3)Cl 1 0.01491 0.58614 35. RY*( 4)Cl 1 0.00725 0.57317 36. RY*( 5)Cl 1 0.00725 0.57317 37. RY*( 6)Cl 1 0.00595 0.73287 38. RY*( 7)Cl 1 0.00037 0.89587 39. RY*( 8)Cl 1 0.00000 4.14427 40. RY*( 1) F 2 0.00449 1.24221 41. RY*( 2) F 2 0.00077 1.48555 42. RY*( 3) F 2 0.00077 1.48555 43. RY*( 4) F 2 0.00019 2.60034 44. RY*( 5) F 2 0.00008 1.84111 45. RY*( 6) F 2 0.00007 1.77222 46. RY*( 7) F 2 0.00006 1.61548 47. RY*( 8) F 2 0.00006 1.61548 48. RY*( 9) F 2 0.00001 4.11727 49. RY*( 10) F 2 0.00002 1.96519 50. RY*( 1) F 3 0.00068 1.32991 51. RY*( 2) F 3 0.00064 1.54319 52. RY*( 3) F 3 0.00047 2.11608 53. RY*( 4) F 3 0.00021 1.50390 54. RY*( 5) F 3 0.00008 2.15057 55. RY*( 6) F 3 0.00005 1.69946 56. RY*( 7) F 3 0.00003 2.23589 57. RY*( 8) F 3 0.00002 1.71197 58. RY*( 9) F 3 0.00000 3.32653 59. RY*( 10) F 3 0.00001 1.90098 60. RY*( 1) F 4 0.00068 1.32991 61. RY*( 2) F 4 0.00064 1.54319 62. RY*( 3) F 4 0.00047 2.11608 63. RY*( 4) F 4 0.00021 1.50390 64. RY*( 5) F 4 0.00008 2.15057 65. RY*( 6) F 4 0.00005 1.69946 66. RY*( 7) F 4 0.00002 1.71197 67. RY*( 8) F 4 0.00003 2.23589 68. RY*( 9) F 4 0.00000 3.32653 69. RY*( 10) F 4 0.00001 1.90098 70. RY*( 1) F 5 0.00068 1.32991 71. RY*( 2) F 5 0.00064 1.54319 72. RY*( 3) F 5 0.00047 2.11608 73. RY*( 4) F 5 0.00021 1.50390 74. RY*( 5) F 5 0.00008 2.15057 75. RY*( 6) F 5 0.00005 1.69946 76. RY*( 7) F 5 0.00002 1.71197 77. RY*( 8) F 5 0.00003 2.23589 78. RY*( 9) F 5 0.00000 3.32653 79. RY*( 10) F 5 0.00001 1.90098 80. RY*( 1) F 6 0.00068 1.32991 81. RY*( 2) F 6 0.00064 1.54319 82. RY*( 3) F 6 0.00047 2.11608 83. RY*( 4) F 6 0.00021 1.50390 84. RY*( 5) F 6 0.00008 2.15057 85. RY*( 6) F 6 0.00005 1.69946 86. RY*( 7) F 6 0.00003 2.23589 87. RY*( 8) F 6 0.00002 1.71197 88. RY*( 9) F 6 0.00000 3.32653 89. RY*( 10) F 6 0.00001 1.90098 90. BD*( 1)Cl 1 - F 2 0.22003 0.10086 91(g),92(g),93(g),94(g) 38(g),49(g) 91. BD*( 1)Cl 1 - F 3 0.22312 0.15373 94(g),92(g),93(g),90(g) 37(g),40(v),43(v) 92. BD*( 1)Cl 1 - F 4 0.22312 0.15373 93(g),94(g),91(g),90(g) 37(g),40(v),43(v) 93. BD*( 1)Cl 1 - F 5 0.22312 0.15373 92(g),94(g),91(g),90(g) 37(g),40(v),43(v) 94. BD*( 1)Cl 1 - F 6 0.22312 0.15373 91(g),92(g),93(g),90(g) 37(g),40(v),43(v) ------------------------------- Total Lewis 60.80315 ( 98.0696%) Valence non-Lewis 1.11250 ( 1.7944%) Rydberg non-Lewis 0.08435 ( 0.1360%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-005|FOpt|RB3LYP|6-31G(d,p)|Cl1F5|JZ1 2018|24-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine pop=(full,nbo)||clf5 optimisation||0,1|Cl,0.,0.,-0 .306744861|F,0.,0.,1.3463140421|F,0.,1.6938875407,-0.1756179552|F,1.69 38875407,0.,-0.1756179552|F,-1.6938875407,0.,-0.1756179552|F,0.,-1.693 8875407,-0.1756179552||Version=EM64W-G09RevD.01|State=1-A1|HF=-958.983 664|RMSD=2.740e-009|RMSF=5.672e-005|Dipole=0.,0.,-0.3286472|Quadrupole =-1.1391444,-1.1391444,2.2782888,0.,0.,0.|PG=C04V [C4(F1Cl1),2SGV(F2)] ||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 2 minutes 52.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 01:22:24 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" ----------------- clf5 optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,-0.306744861 F,0,0.,0.,1.3463140421 F,0,0.,1.6938875407,-0.1756179552 F,0,1.6938875407,0.,-0.1756179552 F,0,-1.6938875407,0.,-0.1756179552 F,0,0.,-1.6938875407,-0.1756179552 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6531 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.699 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.699 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.699 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.699 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 85.5735 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 85.5735 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 85.5735 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 85.5735 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 89.6587 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 89.6587 calculate D2E/DX2 analytically ! ! A7 A(4,1,6) 89.6587 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 89.6587 calculate D2E/DX2 analytically ! ! A9 L(3,1,6,2,-1) 171.1469 calculate D2E/DX2 analytically ! ! A10 L(4,1,5,2,-1) 171.1469 calculate D2E/DX2 analytically ! ! A11 L(3,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A12 L(4,1,5,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -85.5866 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 85.5866 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,4) -85.5866 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) 85.5866 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 -0.306745 2 9 0 0.000000 0.000000 1.346314 3 9 0 0.000000 1.693888 -0.175618 4 9 0 1.693888 0.000000 -0.175618 5 9 0 -1.693888 0.000000 -0.175618 6 9 0 0.000000 -1.693888 -0.175618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.653059 0.000000 3 F 1.698955 2.277176 0.000000 4 F 1.698955 2.277176 2.395519 0.000000 5 F 1.698955 2.277176 2.395519 3.387775 0.000000 6 F 1.698955 2.277176 3.387775 2.395519 2.395519 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.316098 2 9 0 0.000000 0.000000 -1.336961 3 9 0 0.000000 1.693888 0.184971 4 9 0 -1.693888 0.000000 0.184971 5 9 0 1.693888 0.000000 0.184971 6 9 0 0.000000 -1.693888 0.184971 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3901004 3.3901004 2.3177733 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.7686892439 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.19D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "H:\1styearlab\jz12018_clf5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=12585214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -958.983663994 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 94 NOA= 31 NOB= 31 NVA= 63 NVB= 63 **** Warning!!: The largest alpha MO coefficient is 0.12957378D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=12541515. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.63D-14 8.33D-09 XBig12= 4.38D+01 4.38D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.63D-14 8.33D-09 XBig12= 1.11D+01 7.15D-01. 12 vectors produced by pass 2 Test12= 1.63D-14 8.33D-09 XBig12= 3.91D-01 2.11D-01. 12 vectors produced by pass 3 Test12= 1.63D-14 8.33D-09 XBig12= 9.35D-03 3.38D-02. 12 vectors produced by pass 4 Test12= 1.63D-14 8.33D-09 XBig12= 6.42D-05 2.66D-03. 12 vectors produced by pass 5 Test12= 1.63D-14 8.33D-09 XBig12= 8.97D-07 4.07D-04. 12 vectors produced by pass 6 Test12= 1.63D-14 8.33D-09 XBig12= 1.02D-08 2.53D-05. 6 vectors produced by pass 7 Test12= 1.63D-14 8.33D-09 XBig12= 2.39D-11 1.67D-06. 3 vectors produced by pass 8 Test12= 1.63D-14 8.33D-09 XBig12= 4.60D-14 6.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 93 with 12 vectors. Isotropic polarizability for W= 0.000000 28.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.96240 -24.79138 -24.74125 -24.74125 -24.74125 Alpha occ. eigenvalues -- -24.74125 -9.82808 -7.59110 -7.59110 -7.58391 Alpha occ. eigenvalues -- -1.35484 -1.22818 -1.22411 -1.22411 -1.18769 Alpha occ. eigenvalues -- -0.93086 -0.65787 -0.65787 -0.65258 -0.50617 Alpha occ. eigenvalues -- -0.50617 -0.49487 -0.47907 -0.45592 -0.43558 Alpha occ. eigenvalues -- -0.43558 -0.43436 -0.42493 -0.42493 -0.40586 Alpha occ. eigenvalues -- -0.37282 Alpha virt. eigenvalues -- -0.16331 -0.08673 -0.08673 0.30513 0.36997 Alpha virt. eigenvalues -- 0.36997 0.44822 0.49981 0.55211 0.55211 Alpha virt. eigenvalues -- 0.74761 0.75412 1.02864 1.04954 1.09062 Alpha virt. eigenvalues -- 1.09062 1.09108 1.12112 1.12326 1.12326 Alpha virt. eigenvalues -- 1.17106 1.24791 1.24791 1.27851 1.36299 Alpha virt. eigenvalues -- 1.40033 1.40033 1.44673 1.46928 1.70954 Alpha virt. eigenvalues -- 1.71560 1.71560 1.73281 1.79425 1.79425 Alpha virt. eigenvalues -- 1.81385 1.82010 1.82522 1.84383 1.84383 Alpha virt. eigenvalues -- 1.87742 1.88926 1.88926 1.93265 1.93562 Alpha virt. eigenvalues -- 1.95412 1.95488 1.95824 1.95824 2.04440 Alpha virt. eigenvalues -- 2.07041 2.07041 2.24787 2.24787 2.57186 Alpha virt. eigenvalues -- 2.70734 2.88171 3.79133 3.83192 4.32056 Alpha virt. eigenvalues -- 4.32056 4.38044 6.41059 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.96240 -24.79138 -24.74125 -24.74125 -24.74125 1 1 Cl 1S 0.99603 -0.00001 -0.00002 0.00000 0.00000 2 2S 0.01521 0.00001 -0.00001 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00012 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00012 0.00011 0.00003 0.00000 0.00000 6 3S -0.02052 -0.00060 -0.00149 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00022 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00002 -0.00022 -0.00007 0.00000 0.00000 10 4S -0.00020 -0.00039 0.00028 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00140 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00069 0.00020 -0.00041 0.00000 0.00000 14 5XX 0.00762 0.00019 0.00083 -0.00045 0.00000 15 5YY 0.00762 0.00019 0.00083 0.00045 0.00000 16 5ZZ 0.00764 0.00067 0.00033 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00005 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00007 0.99300 0.00007 0.00000 0.00000 21 2S -0.00036 0.01956 0.00044 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00054 0.00004 0.00000 0.00000 25 3S 0.00154 0.01513 -0.00126 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00011 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00037 -0.00006 -0.00028 0.00000 0.00000 29 4XX -0.00025 -0.00807 0.00022 0.00012 0.00000 30 4YY -0.00025 -0.00807 0.00022 -0.00012 0.00000 31 4ZZ -0.00033 -0.00823 0.00021 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.00004 0.00001 0.49657 0.49650 0.00000 36 2S -0.00016 0.00010 0.01014 0.00975 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 38 2PY -0.00002 -0.00002 -0.00029 -0.00022 0.00000 39 2PZ 0.00002 -0.00004 0.00002 0.00003 0.00000 40 3S 0.00077 -0.00019 0.00649 0.00757 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 42 3PY -0.00025 0.00007 0.00024 0.00000 0.00000 43 3PZ -0.00007 0.00017 0.00002 -0.00003 0.00000 44 4XX -0.00011 0.00009 -0.00381 -0.00398 0.00000 45 4YY -0.00017 0.00002 -0.00389 -0.00412 0.00000 46 4ZZ -0.00013 -0.00001 -0.00372 -0.00408 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 49 4YZ 0.00003 -0.00011 0.00000 0.00002 0.00000 50 4 F 1S -0.00004 0.00001 0.49657 -0.49650 0.70209 51 2S -0.00016 0.00010 0.01014 -0.00975 0.01340 52 2PX 0.00002 0.00002 0.00029 -0.00022 0.00028 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00002 -0.00004 0.00002 -0.00003 0.00002 55 3S 0.00077 -0.00019 0.00649 -0.00757 0.01217 56 3PX 0.00025 -0.00007 -0.00024 0.00000 0.00031 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ -0.00007 0.00017 0.00002 0.00003 0.00004 59 4XX -0.00017 0.00002 -0.00389 0.00412 -0.00600 60 4YY -0.00011 0.00009 -0.00381 0.00398 -0.00601 61 4ZZ -0.00013 -0.00001 -0.00372 0.00408 -0.00601 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ -0.00003 0.00011 0.00000 0.00002 0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S -0.00004 0.00001 0.49657 -0.49650 -0.70209 66 2S -0.00016 0.00010 0.01014 -0.00975 -0.01340 67 2PX -0.00002 -0.00002 -0.00029 0.00022 0.00028 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00002 -0.00004 0.00002 -0.00003 -0.00002 70 3S 0.00077 -0.00019 0.00649 -0.00757 -0.01217 71 3PX -0.00025 0.00007 0.00024 0.00000 0.00031 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ -0.00007 0.00017 0.00002 0.00003 -0.00004 74 4XX -0.00017 0.00002 -0.00389 0.00412 0.00600 75 4YY -0.00011 0.00009 -0.00381 0.00398 0.00601 76 4ZZ -0.00013 -0.00001 -0.00372 0.00408 0.00601 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00003 -0.00011 0.00000 -0.00002 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S -0.00004 0.00001 0.49657 0.49650 0.00000 81 2S -0.00016 0.00010 0.01014 0.00975 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 83 2PY 0.00002 0.00002 0.00029 0.00022 0.00000 84 2PZ 0.00002 -0.00004 0.00002 0.00003 0.00000 85 3S 0.00077 -0.00019 0.00649 0.00757 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 87 3PY 0.00025 -0.00007 -0.00024 0.00000 0.00000 88 3PZ -0.00007 0.00017 0.00002 -0.00003 0.00000 89 4XX -0.00011 0.00009 -0.00381 -0.00398 0.00000 90 4YY -0.00017 0.00002 -0.00389 -0.00412 0.00000 91 4ZZ -0.00013 -0.00001 -0.00372 -0.00408 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00008 93 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 94 4YZ -0.00003 0.00011 0.00000 -0.00002 0.00000 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -24.74125 -9.82808 -7.59110 -7.59110 -7.58391 1 1 Cl 1S 0.00000 -0.28488 0.00000 0.00000 -0.00508 2 2S 0.00000 1.02375 0.00000 0.00000 0.01945 3 2PX 0.00000 0.00000 0.99113 0.00000 0.00000 4 2PY -0.00012 0.00000 0.00000 0.99113 0.00000 5 2PZ 0.00000 -0.01731 0.00000 0.00000 0.99127 6 3S 0.00000 0.06661 0.00000 0.00000 0.00170 7 3PX 0.00000 0.00000 0.02868 0.00000 0.00000 8 3PY 0.00022 0.00000 0.00000 0.02868 0.00000 9 3PZ 0.00000 -0.00220 0.00000 0.00000 0.02750 10 4S 0.00000 -0.01584 0.00000 0.00000 -0.01037 11 4PX 0.00000 0.00000 -0.00507 0.00000 0.00000 12 4PY -0.00140 0.00000 0.00000 -0.00507 0.00000 13 4PZ 0.00000 0.00305 0.00000 0.00000 -0.00216 14 5XX 0.00000 -0.01284 0.00000 0.00000 0.00156 15 5YY 0.00000 -0.01284 0.00000 0.00000 0.00156 16 5ZZ 0.00000 -0.01350 0.00000 0.00000 -0.00238 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00147 0.00000 0.00000 19 5YZ -0.00005 0.00000 0.00000 -0.00147 0.00000 20 2 F 1S 0.00000 -0.00036 0.00000 0.00000 -0.00043 21 2S 0.00000 -0.00174 0.00000 0.00000 -0.00324 22 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 23 2PY 0.00004 0.00000 0.00000 -0.00003 0.00000 24 2PZ 0.00000 -0.00004 0.00000 0.00000 -0.00051 25 3S 0.00000 0.00679 0.00000 0.00000 0.01012 26 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 27 3PY -0.00011 0.00000 0.00000 0.00001 0.00000 28 3PZ 0.00000 -0.00015 0.00000 0.00000 0.00536 29 4XX 0.00000 -0.00106 0.00000 0.00000 -0.00237 30 4YY 0.00000 -0.00106 0.00000 0.00000 -0.00237 31 4ZZ 0.00000 -0.00218 0.00000 0.00000 0.00067 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00066 0.00000 0.00000 34 4YZ -0.00011 0.00000 0.00000 -0.00066 0.00000 35 3 F 1S 0.70209 -0.00022 0.00000 0.00004 -0.00020 36 2S 0.01340 -0.00099 0.00000 0.00081 -0.00116 37 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 2PY -0.00028 0.00000 0.00000 -0.00031 0.00007 39 2PZ 0.00002 0.00006 0.00000 0.00000 0.00002 40 3S 0.01217 0.00406 0.00000 -0.00144 0.00431 41 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 42 3PY -0.00031 0.00035 0.00000 0.00300 -0.00113 43 3PZ 0.00004 -0.00039 0.00000 -0.00016 -0.00015 44 4XX -0.00601 -0.00058 0.00000 0.00077 -0.00071 45 4YY -0.00600 -0.00163 0.00000 -0.00164 -0.00053 46 4ZZ -0.00601 -0.00062 0.00000 0.00077 -0.00089 47 4XY 0.00000 0.00000 0.00053 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 49 4YZ -0.00001 0.00015 0.00000 0.00016 0.00054 50 4 F 1S 0.00000 -0.00022 -0.00004 0.00000 -0.00020 51 2S 0.00000 -0.00099 -0.00081 0.00000 -0.00116 52 2PX 0.00000 0.00000 -0.00031 0.00000 -0.00007 53 2PY 0.00004 0.00000 0.00000 -0.00002 0.00000 54 2PZ 0.00000 0.00006 0.00000 0.00000 0.00002 55 3S 0.00000 0.00406 0.00144 0.00000 0.00431 56 3PX 0.00000 -0.00035 0.00300 0.00000 0.00113 57 3PY -0.00004 0.00000 0.00000 0.00006 0.00000 58 3PZ 0.00000 -0.00039 0.00016 0.00000 -0.00015 59 4XX 0.00000 -0.00163 0.00164 0.00000 -0.00053 60 4YY 0.00000 -0.00058 -0.00077 0.00000 -0.00071 61 4ZZ 0.00000 -0.00062 -0.00077 0.00000 -0.00089 62 4XY -0.00008 0.00000 0.00000 -0.00053 0.00000 63 4XZ 0.00000 -0.00015 0.00016 0.00000 -0.00054 64 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00000 65 5 F 1S 0.00000 -0.00022 0.00004 0.00000 -0.00020 66 2S 0.00000 -0.00099 0.00081 0.00000 -0.00116 67 2PX 0.00000 0.00000 -0.00031 0.00000 0.00007 68 2PY 0.00004 0.00000 0.00000 -0.00002 0.00000 69 2PZ 0.00000 0.00006 0.00000 0.00000 0.00002 70 3S 0.00000 0.00406 -0.00144 0.00000 0.00431 71 3PX 0.00000 0.00035 0.00300 0.00000 -0.00113 72 3PY -0.00004 0.00000 0.00000 0.00006 0.00000 73 3PZ 0.00000 -0.00039 -0.00016 0.00000 -0.00015 74 4XX 0.00000 -0.00163 -0.00164 0.00000 -0.00053 75 4YY 0.00000 -0.00058 0.00077 0.00000 -0.00071 76 4ZZ 0.00000 -0.00062 0.00077 0.00000 -0.00089 77 4XY 0.00008 0.00000 0.00000 0.00053 0.00000 78 4XZ 0.00000 0.00015 0.00016 0.00000 0.00054 79 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00000 80 6 F 1S -0.70209 -0.00022 0.00000 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0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.55899 82 2PX 0.00000 0.87706 83 2PY 0.00000 0.00000 0.62522 84 2PZ 0.00000 0.00000 0.00000 0.87412 85 3S 0.45452 0.00000 0.00000 0.00000 0.67612 86 3PX 0.00000 0.30564 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.22208 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.30734 0.00000 89 4XX 0.00121 0.00000 0.00000 0.00000 -0.00062 90 4YY 0.00863 0.00000 0.00000 0.00000 0.01167 91 4ZZ 0.00138 0.00000 0.00000 0.00000 -0.00047 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PX 0.42881 87 3PY 0.00000 0.32048 88 3PZ 0.00000 0.00000 0.43414 89 4XX 0.00000 0.00000 0.00000 0.00073 90 4YY 0.00000 0.00000 0.00000 0.00001 0.00424 91 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00003 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 4ZZ 0.00078 92 4XY 0.00000 0.00143 93 4XZ 0.00000 0.00000 0.00004 94 4YZ 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 Cl 1S 1.99874 2 2S 1.99117 3 2PX 1.98833 4 2PY 1.98833 5 2PZ 1.99018 6 3S 1.70755 7 3PX 0.87467 8 3PY 0.87467 9 3PZ 1.05230 10 4S 0.17846 11 4PX 0.08366 12 4PY 0.08366 13 4PZ 0.22002 14 5XX 0.05748 15 5YY 0.05748 16 5ZZ 0.05786 17 5XY 0.04558 18 5XZ 0.03690 19 5YZ 0.03690 20 2 F 1S 1.99344 21 2S 0.96914 22 2PX 1.21975 23 2PY 1.21975 24 2PZ 0.80345 25 3S 1.00467 26 3PX 0.74236 27 3PY 0.74236 28 3PZ 0.52494 29 4XX 0.00340 30 4YY 0.00340 31 4ZZ 0.04001 32 4XY 0.00030 33 4XZ 0.00428 34 4YZ 0.00428 35 3 F 1S 1.99336 36 2S 0.95817 37 2PX 1.18911 38 2PY 0.87840 39 2PZ 1.18611 40 3S 1.00948 41 3PX 0.75264 42 3PY 0.58172 43 3PZ 0.75221 44 4XX 0.00302 45 4YY 0.03571 46 4ZZ 0.00330 47 4XY 0.00345 48 4XZ 0.00014 49 4YZ 0.00332 50 4 F 1S 1.99336 51 2S 0.95817 52 2PX 0.87840 53 2PY 1.18911 54 2PZ 1.18611 55 3S 1.00948 56 3PX 0.58172 57 3PY 0.75264 58 3PZ 0.75221 59 4XX 0.03571 60 4YY 0.00302 61 4ZZ 0.00330 62 4XY 0.00345 63 4XZ 0.00332 64 4YZ 0.00014 65 5 F 1S 1.99336 66 2S 0.95817 67 2PX 0.87840 68 2PY 1.18911 69 2PZ 1.18611 70 3S 1.00948 71 3PX 0.58172 72 3PY 0.75264 73 3PZ 0.75221 74 4XX 0.03571 75 4YY 0.00302 76 4ZZ 0.00330 77 4XY 0.00345 78 4XZ 0.00332 79 4YZ 0.00014 80 6 F 1S 1.99336 81 2S 0.95817 82 2PX 1.18911 83 2PY 0.87840 84 2PZ 1.18611 85 3S 1.00948 86 3PX 0.75264 87 3PY 0.58172 88 3PZ 0.75221 89 4XX 0.00302 90 4YY 0.03571 91 4ZZ 0.00330 92 4XY 0.00345 93 4XZ 0.00014 94 4YZ 0.00332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 14.945957 0.108611 0.067345 0.067345 0.067345 0.067345 2 F 0.108611 9.259450 -0.023134 -0.023134 -0.023134 -0.023134 3 F 0.067345 -0.023134 9.323286 -0.009213 -0.009213 0.001061 4 F 0.067345 -0.023134 -0.009213 9.323286 0.001061 -0.009213 5 F 0.067345 -0.023134 -0.009213 0.001061 9.323286 -0.009213 6 F 0.067345 -0.023134 0.001061 -0.009213 -0.009213 9.323286 Mulliken charges: 1 1 Cl 1.676050 2 F -0.275525 3 F -0.350131 4 F -0.350131 5 F -0.350131 6 F -0.350131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.676050 2 F -0.275525 3 F -0.350131 4 F -0.350131 5 F -0.350131 6 F -0.350131 APT charges: 1 1 Cl 2.565419 2 F -0.374133 3 F -0.547822 4 F -0.547822 5 F -0.547822 6 F -0.547822 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 2.565419 2 F -0.374133 3 F -0.547822 4 F -0.547822 5 F -0.547822 6 F -0.547822 Electronic spatial extent (au): = 520.0222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8353 Tot= 0.8353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8537 YY= -38.8537 ZZ= -34.2571 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5322 YY= -1.5322 ZZ= 3.0644 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1217 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5833 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5833 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.2342 YYYY= -190.2342 ZZZZ= -78.3637 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.0114 XXZZ= -44.7852 YYZZ= -44.7852 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.117686892439D+02 E-N=-3.103679879401D+03 KE= 9.542018563285D+02 Symmetry A1 KE= 6.444743467176D+02 Symmetry A2 KE= 1.273668641702D+01 Symmetry B1 KE= 1.484954115969D+02 Symmetry B2 KE= 1.484954115969D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.962401 136.913406 2 (A1)--O -24.791381 37.083980 3 (A1)--O -24.741249 37.087466 4 (B2)--O -24.741248 37.084375 5 (E)--O -24.741246 37.081534 6 (E)--O -24.741246 37.081534 7 (A1)--O -9.828083 21.595206 8 (E)--O -7.591098 20.556809 9 (E)--O -7.591098 20.556809 10 (A1)--O -7.583915 20.567514 11 (A1)--O -1.354837 3.197242 12 (A1)--O -1.228176 3.907714 13 (E)--O -1.224112 3.713675 14 (E)--O -1.224112 3.713675 15 (B2)--O -1.187693 4.019216 16 (A1)--O -0.930864 4.303092 17 (E)--O -0.657874 3.093116 18 (E)--O -0.657874 3.093116 19 (A1)--O -0.652580 2.965431 20 (E)--O -0.506167 3.007752 21 (E)--O -0.506167 3.007752 22 (B1)--O -0.494871 2.823343 23 (B2)--O -0.479070 3.234356 24 (A1)--O -0.455915 3.212500 25 (E)--O -0.435580 3.302248 26 (E)--O -0.435580 3.302248 27 (B2)--O -0.434364 3.314097 28 (E)--O -0.424927 3.492571 29 (E)--O -0.424927 3.492571 30 (A2)--O -0.405860 3.545001 31 (A1)--O -0.372816 3.751579 32 (A1)--V -0.163307 4.555624 33 (E)--V -0.086731 4.688170 34 (E)--V -0.086731 4.688170 35 (A1)--V 0.305131 2.393305 36 (E)--V 0.369965 2.154134 37 (E)--V 0.369965 2.154134 38 (A1)--V 0.448218 2.227296 39 (B1)--V 0.499808 3.058538 40 (E)--V 0.552105 3.029002 41 (E)--V 0.552105 3.029002 42 (A1)--V 0.747613 3.295372 43 (B2)--V 0.754121 3.491736 44 (B2)--V 1.028637 3.183052 45 (A1)--V 1.049542 3.430833 46 (E)--V 1.090619 4.206340 47 (E)--V 1.090619 4.206340 48 (B1)--V 1.091084 4.189388 49 (A1)--V 1.121121 4.338292 50 (E)--V 1.123257 4.014659 51 (E)--V 1.123257 4.014659 52 (B2)--V 1.171061 4.510221 53 (E)--V 1.247909 4.385831 54 (E)--V 1.247909 4.385831 55 (A1)--V 1.278512 4.151684 56 (A2)--V 1.362991 4.483158 57 (E)--V 1.400332 4.208196 58 (E)--V 1.400332 4.208196 59 (B2)--V 1.446729 3.399391 60 (A1)--V 1.469280 3.341418 61 (B2)--V 1.709545 2.828554 62 (E)--V 1.715597 2.792785 63 (E)--V 1.715597 2.792785 64 (B1)--V 1.732808 2.754209 65 (E)--V 1.794245 2.998650 66 (E)--V 1.794245 2.998650 67 (A1)--V 1.813854 2.923003 68 (B1)--V 1.820104 2.842635 69 (A2)--V 1.825223 2.826717 70 (E)--V 1.843827 3.218743 71 (E)--V 1.843827 3.218743 72 (B2)--V 1.877417 3.094863 73 (E)--V 1.889260 3.279408 74 (E)--V 1.889260 3.279408 75 (A2)--V 1.932655 3.309263 76 (B1)--V 1.935623 3.211042 77 (B2)--V 1.954120 3.196202 78 (A1)--V 1.954884 3.673490 79 (E)--V 1.958238 3.219369 80 (E)--V 1.958238 3.219369 81 (A1)--V 2.044401 4.918807 82 (E)--V 2.070407 3.694965 83 (E)--V 2.070407 3.694965 84 (E)--V 2.247875 5.329238 85 (E)--V 2.247875 5.329238 86 (A1)--V 2.571858 5.507131 87 (B2)--V 2.707341 5.213615 88 (A1)--V 2.881710 6.826954 89 (B2)--V 3.791331 10.850585 90 (A1)--V 3.831919 10.841427 91 (E)--V 4.320556 12.506101 92 (E)--V 4.320556 12.506101 93 (A1)--V 4.380442 13.801123 94 (A1)--V 6.410587 16.812037 Total kinetic energy from orbitals= 9.542018563285D+02 Exact polarizability: 33.259 0.000 33.259 0.000 0.000 20.265 Approx polarizability: 67.380 0.000 67.380 0.000 0.000 33.075 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: clf5 optimisation Storage needed: 27004 in NPA, 35681 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -101.19792 2 Cl 1 S Cor( 2S) 1.99995 -10.50734 3 Cl 1 S Val( 3S) 1.81023 -0.99269 4 Cl 1 S Ryd( 4S) 0.01212 1.08470 5 Cl 1 S Ryd( 5S) 0.00001 4.14071 6 Cl 1 px Cor( 2p) 1.99998 -7.58696 7 Cl 1 px Val( 3p) 0.90836 -0.42681 8 Cl 1 px Ryd( 4p) 0.00836 0.51223 9 Cl 1 py Cor( 2p) 1.99998 -7.58696 10 Cl 1 py Val( 3p) 0.90836 -0.42681 11 Cl 1 py Ryd( 4p) 0.00836 0.51223 12 Cl 1 pz Cor( 2p) 1.99998 -7.58111 13 Cl 1 pz Val( 3p) 1.21724 -0.46691 14 Cl 1 pz Ryd( 4p) 0.01218 0.40668 15 Cl 1 dxy Ryd( 3d) 0.01840 0.64203 16 Cl 1 dxz Ryd( 3d) 0.01496 0.64823 17 Cl 1 dyz Ryd( 3d) 0.01496 0.64823 18 Cl 1 dx2y2 Ryd( 3d) 0.03541 0.83331 19 Cl 1 dz2 Ryd( 3d) 0.03300 0.81126 20 F 2 S Cor( 1S) 1.99998 -24.61486 21 F 2 S Val( 2S) 1.95712 -1.35418 22 F 2 S Ryd( 3S) 0.00422 1.25043 23 F 2 S Ryd( 4S) 0.00008 3.47557 24 F 2 px Val( 2p) 1.97221 -0.48022 25 F 2 px Ryd( 3p) 0.00063 1.26476 26 F 2 py Val( 2p) 1.97221 -0.48022 27 F 2 py Ryd( 3p) 0.00063 1.26476 28 F 2 pz Val( 2p) 1.42050 -0.48287 29 F 2 pz Ryd( 3p) 0.00025 3.01442 30 F 2 dxy Ryd( 3d) 0.00007 1.77222 31 F 2 dxz Ryd( 3d) 0.00193 1.83491 32 F 2 dyz Ryd( 3d) 0.00193 1.83491 33 F 2 dx2y2 Ryd( 3d) 0.00008 1.84111 34 F 2 dz2 Ryd( 3d) 0.00274 2.18231 35 F 3 S Cor( 1S) 1.99999 -24.56888 36 F 3 S Val( 2S) 1.95553 -1.30869 37 F 3 S Ryd( 3S) 0.00079 1.35253 38 F 3 S Ryd( 4S) 0.00020 3.49690 39 F 3 px Val( 2p) 1.96165 -0.43810 40 F 3 px Ryd( 3p) 0.00049 1.29182 41 F 3 py Val( 2p) 1.53146 -0.44217 42 F 3 py Ryd( 3p) 0.00041 2.51239 43 F 3 pz Val( 2p) 1.95957 -0.43899 44 F 3 pz Ryd( 3p) 0.00019 1.32006 45 F 3 dxy Ryd( 3d) 0.00162 1.85517 46 F 3 dxz Ryd( 3d) 0.00004 1.80649 47 F 3 dyz Ryd( 3d) 0.00154 1.86695 48 F 3 dx2y2 Ryd( 3d) 0.00178 2.08487 49 F 3 dz2 Ryd( 3d) 0.00065 1.92586 50 F 4 S Cor( 1S) 1.99999 -24.56888 51 F 4 S Val( 2S) 1.95553 -1.30869 52 F 4 S Ryd( 3S) 0.00079 1.35253 53 F 4 S Ryd( 4S) 0.00020 3.49690 54 F 4 px Val( 2p) 1.53146 -0.44217 55 F 4 px Ryd( 3p) 0.00041 2.51239 56 F 4 py Val( 2p) 1.96165 -0.43810 57 F 4 py Ryd( 3p) 0.00049 1.29182 58 F 4 pz Val( 2p) 1.95957 -0.43899 59 F 4 pz Ryd( 3p) 0.00019 1.32006 60 F 4 dxy Ryd( 3d) 0.00162 1.85517 61 F 4 dxz Ryd( 3d) 0.00154 1.86695 62 F 4 dyz Ryd( 3d) 0.00004 1.80649 63 F 4 dx2y2 Ryd( 3d) 0.00178 2.08487 64 F 4 dz2 Ryd( 3d) 0.00065 1.92586 65 F 5 S Cor( 1S) 1.99999 -24.56888 66 F 5 S Val( 2S) 1.95553 -1.30869 67 F 5 S Ryd( 3S) 0.00079 1.35253 68 F 5 S Ryd( 4S) 0.00020 3.49690 69 F 5 px Val( 2p) 1.53146 -0.44217 70 F 5 px Ryd( 3p) 0.00041 2.51239 71 F 5 py Val( 2p) 1.96165 -0.43810 72 F 5 py Ryd( 3p) 0.00049 1.29182 73 F 5 pz Val( 2p) 1.95957 -0.43899 74 F 5 pz Ryd( 3p) 0.00019 1.32006 75 F 5 dxy Ryd( 3d) 0.00162 1.85517 76 F 5 dxz Ryd( 3d) 0.00154 1.86695 77 F 5 dyz Ryd( 3d) 0.00004 1.80649 78 F 5 dx2y2 Ryd( 3d) 0.00178 2.08487 79 F 5 dz2 Ryd( 3d) 0.00065 1.92586 80 F 6 S Cor( 1S) 1.99999 -24.56888 81 F 6 S Val( 2S) 1.95553 -1.30869 82 F 6 S Ryd( 3S) 0.00079 1.35253 83 F 6 S Ryd( 4S) 0.00020 3.49690 84 F 6 px Val( 2p) 1.96165 -0.43810 85 F 6 px Ryd( 3p) 0.00049 1.29182 86 F 6 py Val( 2p) 1.53146 -0.44217 87 F 6 py Ryd( 3p) 0.00041 2.51239 88 F 6 pz Val( 2p) 1.95957 -0.43899 89 F 6 pz Ryd( 3p) 0.00019 1.32006 90 F 6 dxy Ryd( 3d) 0.00162 1.85517 91 F 6 dxz Ryd( 3d) 0.00004 1.80649 92 F 6 dyz Ryd( 3d) 0.00154 1.86695 93 F 6 dx2y2 Ryd( 3d) 0.00178 2.08487 94 F 6 dz2 Ryd( 3d) 0.00065 1.92586 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.99817 9.99988 4.84419 0.15777 15.00183 F 2 -0.33457 1.99998 7.32203 0.01257 9.33457 F 3 -0.41590 1.99999 7.40821 0.00770 9.41590 F 4 -0.41590 1.99999 7.40821 0.00770 9.41590 F 5 -0.41590 1.99999 7.40821 0.00770 9.41590 F 6 -0.41590 1.99999 7.40821 0.00770 9.41590 ======================================================================= * Total * 0.00000 19.99980 41.79906 0.20114 62.00000 Natural Population -------------------------------------------------------- Core 19.99980 ( 99.9990% of 20) Valence 41.79906 ( 99.5216% of 42) Natural Minimal Basis 61.79886 ( 99.6756% of 62) Natural Rydberg Basis 0.20114 ( 0.3244% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.81)3p( 3.03)4S( 0.01)3d( 0.12)4p( 0.03) F 2 [core]2S( 1.96)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 5 [core]2S( 1.96)2p( 5.45)3d( 0.01) F 6 [core]2S( 1.96)2p( 5.45)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 60.80315 1.19685 10 5 0 16 5 5 0.12 2(2) 1.90 60.80315 1.19685 10 5 0 16 5 5 0.12 3(1) 1.80 60.80315 1.19685 10 5 0 16 1 5 0.12 4(2) 1.80 60.80315 1.19685 10 5 0 16 1 5 0.12 5(1) 1.70 60.80315 1.19685 10 5 0 16 0 5 0.12 6(2) 1.70 60.80315 1.19685 10 5 0 16 0 5 0.12 7(1) 1.60 60.80315 1.19685 10 5 0 16 0 5 0.12 8(2) 1.60 60.80315 1.19685 10 5 0 16 0 5 0.12 9(1) 1.50 60.80315 1.19685 10 5 0 16 0 5 0.12 10(2) 1.50 60.80315 1.19685 10 5 0 16 0 5 0.12 11(1) 1.90 60.80315 1.19685 10 5 0 16 5 5 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99980 ( 99.999% of 20) Valence Lewis 40.80335 ( 97.151% of 42) ================== ============================ Total Lewis 60.80315 ( 98.070% of 62) ----------------------------------------------------- Valence non-Lewis 1.11250 ( 1.794% of 62) Rydberg non-Lewis 0.08435 ( 0.136% of 62) ================== ============================ Total non-Lewis 1.19685 ( 1.930% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.79548) BD ( 1)Cl 1 - F 2 ( 26.22%) 0.5120*Cl 1 s( 11.01%)p 5.10( 56.12%)d 2.99( 32.87%) 0.0000 0.0000 0.3206 0.0855 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7091 0.2416 0.0000 0.0000 0.0000 0.0000 0.5734 ( 73.78%) 0.8590* F 2 s( 6.56%)p14.22( 93.25%)d 0.03( 0.19%) 0.0000 0.2559 -0.0088 0.0019 0.0000 0.0000 0.0000 0.0000 0.9656 0.0096 0.0000 0.0000 0.0000 0.0000 0.0437 2. (1.84591) BD ( 1)Cl 1 - F 3 ( 21.71%) 0.4659*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 -0.1510 0.1213 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 0.2726 0.1461 0.0000 0.0000 0.0269 0.5000 0.3418 ( 78.29%) 0.8848* F 3 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 -0.2826 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0200 -0.0016 0.0000 0.0000 0.0008 0.0337 0.0204 3. (1.84591) BD ( 1)Cl 1 - F 4 ( 21.71%) 0.4659*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 0.1510 -0.1213 0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 -0.2726 -0.1461 0.0000 0.0269 0.0000 0.5000 -0.3418 ( 78.29%) 0.8848* F 4 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 0.2826 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0200 0.0016 0.0000 0.0008 0.0000 0.0337 -0.0204 4. (1.84591) BD ( 1)Cl 1 - F 5 ( 21.71%) 0.4659*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 -0.1510 0.1213 -0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 0.2726 0.1461 0.0000 0.0269 0.0000 -0.5000 0.3418 ( 78.29%) 0.8848* F 5 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 -0.2826 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0200 -0.0016 0.0000 0.0008 0.0000 -0.0337 0.0204 5. (1.84591) BD ( 1)Cl 1 - F 6 ( 21.71%) 0.4659*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 0.1510 -0.1213 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 -0.2726 -0.1461 0.0000 0.0000 0.0269 -0.5000 -0.3418 ( 78.29%) 0.8848* F 6 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 0.2826 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0200 0.0016 0.0000 0.0000 0.0008 -0.0337 -0.0204 6. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99995) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99828) LP ( 1)Cl 1 s( 80.55%)p 0.24( 19.39%)d 0.00( 0.06%) 0.0000 0.0000 0.8972 0.0215 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4392 0.0317 0.0000 0.0000 0.0000 0.0000 0.0249 17. (1.99773) LP ( 1) F 2 s( 93.43%)p 0.07( 6.57%)d 0.00( 0.00%) 0.0000 0.9666 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2563 0.0005 0.0000 0.0000 0.0000 0.0000 0.0020 18. (1.97393) LP ( 2) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 0.0000 19. (1.97393) LP ( 3) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 20. (1.99792) LP ( 1) F 3 s( 87.17%)p 0.15( 12.82%)d 0.00( 0.00%) 0.0000 0.9337 -0.0021 -0.0006 0.0000 0.0000 0.2705 -0.0016 -0.2347 0.0007 0.0000 0.0000 0.0060 -0.0007 -0.0006 21. (1.96310) LP ( 2) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0022 0.0000 0.0000 0.0000 22. (1.95906) LP ( 3) F 3 s( 4.83%)p19.69( 95.10%)d 0.01( 0.07%) 0.0000 0.2198 -0.0022 -0.0013 0.0000 0.0000 0.0850 0.0027 0.9715 -0.0024 0.0000 0.0000 -0.0260 0.0012 0.0032 23. (1.99792) LP ( 1) F 4 s( 87.17%)p 0.15( 12.82%)d 0.00( 0.00%) 0.0000 0.9337 -0.0021 -0.0006 -0.2705 0.0016 0.0000 0.0000 -0.2347 0.0007 0.0000 -0.0060 0.0000 0.0007 -0.0006 24. (1.96310) LP ( 2) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0268 0.0000 0.0022 0.0000 0.0000 25. (1.95906) LP ( 3) F 4 s( 4.83%)p19.69( 95.10%)d 0.01( 0.07%) 0.0000 0.2198 -0.0022 -0.0013 -0.0850 -0.0027 0.0000 0.0000 0.9715 -0.0024 0.0000 0.0260 0.0000 -0.0012 0.0032 26. (1.99792) LP ( 1) F 5 s( 87.17%)p 0.15( 12.82%)d 0.00( 0.00%) 0.0000 0.9337 -0.0021 -0.0006 0.2705 -0.0016 0.0000 0.0000 -0.2347 0.0007 0.0000 0.0060 0.0000 0.0007 -0.0006 27. (1.96310) LP ( 2) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 -0.0268 0.0000 0.0022 0.0000 0.0000 28. (1.95906) LP ( 3) F 5 s( 4.83%)p19.69( 95.10%)d 0.01( 0.07%) 0.0000 0.2198 -0.0022 -0.0013 0.0850 0.0027 0.0000 0.0000 0.9715 -0.0024 0.0000 -0.0260 0.0000 -0.0012 0.0032 29. (1.99792) LP ( 1) F 6 s( 87.17%)p 0.15( 12.82%)d 0.00( 0.00%) 0.0000 0.9337 -0.0021 -0.0006 0.0000 0.0000 -0.2705 0.0016 -0.2347 0.0007 0.0000 0.0000 -0.0060 -0.0007 -0.0006 30. (1.96310) LP ( 2) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0268 0.0022 0.0000 0.0000 0.0000 31. (1.95906) LP ( 3) F 6 s( 4.83%)p19.69( 95.10%)d 0.01( 0.07%) 0.0000 0.2198 -0.0022 -0.0013 0.0000 0.0000 -0.0850 -0.0027 0.9715 -0.0024 0.0000 0.0000 0.0260 0.0012 0.0032 32. (0.01840) RY*( 1)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 33. (0.01491) RY*( 2)Cl 1 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9326 0.0000 0.0000 0.0000 34. (0.01491) RY*( 3)Cl 1 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0493 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.9326 0.0000 0.0000 35. (0.00725) RY*( 4)Cl 1 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9331 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3590 0.0000 0.0000 36. (0.00725) RY*( 5)Cl 1 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3590 0.0000 0.0000 0.0000 37. (0.00595) RY*( 6)Cl 1 s( 26.68%)p 2.58( 68.81%)d 0.17( 4.51%) 0.0000 0.0000 0.0285 0.5154 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.8288 0.0000 0.0000 0.0000 0.0000 0.2124 38. (0.00037) RY*( 7)Cl 1 s( 67.13%)p 0.26( 17.29%)d 0.23( 15.58%) 0.0000 0.0000 0.0143 0.8096 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0760 0.4088 0.0000 0.0000 0.0000 0.0000 -0.3947 39. (0.00000) RY*( 8)Cl 1 s( 99.62%)p 0.00( 0.14%)d 0.00( 0.24%) 40. (0.00449) RY*( 1) F 2 s( 99.89%)p 0.00( 0.01%)d 0.00( 0.11%) 0.0000 0.0039 0.9994 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0095 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0324 41. (0.00077) RY*( 2) F 2 s( 0.00%)p 1.00( 76.71%)d 0.30( 23.29%) 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.0000 0.4825 0.0000 0.0000 0.0000 42. (0.00077) RY*( 3) F 2 s( 0.00%)p 1.00( 76.71%)d 0.30( 23.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8758 0.0000 0.0000 0.0000 0.0000 0.4825 0.0000 0.0000 43. (0.00019) RY*( 4) F 2 s( 30.08%)p 1.62( 48.76%)d 0.70( 21.16%) 0.0000 -0.0081 0.0161 0.5481 0.0000 0.0000 0.0000 0.0000 -0.0266 0.6978 0.0000 0.0000 0.0000 0.0000 0.4600 44. (0.00008) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00007) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00006) RY*( 7) F 2 s( 0.00%)p 1.00( 23.37%)d 3.28( 76.63%) 47. (0.00006) RY*( 8) F 2 s( 0.00%)p 1.00( 23.37%)d 3.28( 76.63%) 48. (0.00001) RY*( 9) F 2 s( 62.08%)p 0.61( 37.92%)d 0.00( 0.00%) 49. (0.00002) RY*(10) F 2 s( 7.97%)p 1.69( 13.49%)d 9.85( 78.54%) 50. (0.00068) RY*( 1) F 3 s( 84.10%)p 0.11( 9.09%)d 0.08( 6.80%) 0.0000 0.0039 0.8808 -0.2553 0.0000 0.0000 -0.0049 0.3004 -0.0019 0.0256 0.0000 0.0000 -0.0633 0.2119 0.1384 51. (0.00064) RY*( 2) F 3 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 -0.5463 -0.0338 0.0000 0.0000 0.0000 52. (0.00047) RY*( 3) F 3 s( 32.14%)p 1.26( 40.59%)d 0.85( 27.26%) 0.0000 0.0005 0.3226 0.4662 0.0000 0.0000 0.0015 -0.6343 0.0146 -0.0579 0.0000 0.0000 0.4591 0.2473 0.0260 53. (0.00021) RY*( 4) F 3 s( 3.11%)p25.44( 79.09%)d 5.73( 17.80%) 0.0000 -0.0016 0.0624 0.1649 0.0000 0.0000 0.0056 -0.1393 -0.0053 0.8783 0.0000 0.0000 -0.3293 0.0938 -0.2466 54. (0.00008) RY*( 5) F 3 s( 27.76%)p 0.02( 0.66%)d 2.58( 71.58%) 55. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 15.86%)d 5.30( 84.14%) 56. (0.00003) RY*( 7) F 3 s( 12.97%)p 0.46( 6.01%)d 6.25( 81.02%) 57. (0.00002) RY*( 8) F 3 s( 0.00%)p 1.00( 14.17%)d 6.06( 85.83%) 58. (0.00000) RY*( 9) F 3 s( 35.88%)p 1.32( 47.46%)d 0.46( 16.66%) 59. (0.00001) RY*(10) F 3 s( 4.03%)p 4.30( 17.32%)d19.50( 78.65%) 60. (0.00068) RY*( 1) F 4 s( 84.10%)p 0.11( 9.09%)d 0.08( 6.80%) 0.0000 0.0039 0.8808 -0.2553 0.0049 -0.3004 0.0000 0.0000 -0.0019 0.0256 0.0000 0.0633 0.0000 -0.2119 0.1384 61. (0.00064) RY*( 2) F 4 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.5463 0.0000 -0.0338 0.0000 0.0000 62. (0.00047) RY*( 3) F 4 s( 32.14%)p 1.26( 40.59%)d 0.85( 27.26%) 0.0000 0.0005 0.3226 0.4662 -0.0015 0.6343 0.0000 0.0000 0.0146 -0.0579 0.0000 -0.4591 0.0000 -0.2473 0.0260 63. (0.00021) RY*( 4) F 4 s( 3.11%)p25.44( 79.09%)d 5.73( 17.80%) 0.0000 -0.0016 0.0624 0.1649 -0.0056 0.1393 0.0000 0.0000 -0.0053 0.8783 0.0000 0.3293 0.0000 -0.0938 -0.2466 64. (0.00008) RY*( 5) F 4 s( 27.76%)p 0.02( 0.66%)d 2.58( 71.58%) 65. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 15.86%)d 5.30( 84.14%) 66. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 14.17%)d 6.06( 85.83%) 67. (0.00003) RY*( 8) F 4 s( 12.97%)p 0.46( 6.01%)d 6.25( 81.02%) 68. (0.00000) RY*( 9) F 4 s( 35.88%)p 1.32( 47.46%)d 0.46( 16.66%) 69. (0.00001) RY*(10) F 4 s( 4.03%)p 4.30( 17.32%)d19.50( 78.65%) 70. (0.00068) RY*( 1) F 5 s( 84.10%)p 0.11( 9.09%)d 0.08( 6.80%) 0.0000 0.0039 0.8808 -0.2553 -0.0049 0.3004 0.0000 0.0000 -0.0019 0.0256 0.0000 -0.0633 0.0000 -0.2119 0.1384 71. (0.00064) RY*( 2) F 5 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 -0.5463 0.0000 -0.0338 0.0000 0.0000 72. (0.00047) RY*( 3) F 5 s( 32.14%)p 1.26( 40.59%)d 0.85( 27.26%) 0.0000 0.0005 0.3226 0.4662 0.0015 -0.6343 0.0000 0.0000 0.0146 -0.0579 0.0000 0.4591 0.0000 -0.2473 0.0260 73. (0.00021) RY*( 4) F 5 s( 3.11%)p25.44( 79.09%)d 5.73( 17.80%) 0.0000 -0.0016 0.0624 0.1649 0.0056 -0.1393 0.0000 0.0000 -0.0053 0.8783 0.0000 -0.3293 0.0000 -0.0938 -0.2466 74. (0.00008) RY*( 5) F 5 s( 27.76%)p 0.02( 0.66%)d 2.58( 71.58%) 75. (0.00005) RY*( 6) F 5 s( 0.00%)p 1.00( 15.86%)d 5.30( 84.14%) 76. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 14.17%)d 6.06( 85.83%) 77. (0.00003) RY*( 8) F 5 s( 12.97%)p 0.46( 6.01%)d 6.25( 81.02%) 78. (0.00000) RY*( 9) F 5 s( 35.88%)p 1.32( 47.46%)d 0.46( 16.66%) 79. (0.00001) RY*(10) F 5 s( 4.03%)p 4.30( 17.32%)d19.50( 78.65%) 80. (0.00068) RY*( 1) F 6 s( 84.10%)p 0.11( 9.09%)d 0.08( 6.80%) 0.0000 0.0039 0.8808 -0.2553 0.0000 0.0000 0.0049 -0.3004 -0.0019 0.0256 0.0000 0.0000 0.0633 0.2119 0.1384 81. (0.00064) RY*( 2) F 6 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8368 0.0000 0.0000 0.0000 0.0000 0.5463 -0.0338 0.0000 0.0000 0.0000 82. (0.00047) RY*( 3) F 6 s( 32.14%)p 1.26( 40.59%)d 0.85( 27.26%) 0.0000 0.0005 0.3226 0.4662 0.0000 0.0000 -0.0015 0.6343 0.0146 -0.0579 0.0000 0.0000 -0.4591 0.2473 0.0260 83. (0.00021) RY*( 4) F 6 s( 3.11%)p25.44( 79.09%)d 5.73( 17.80%) 0.0000 -0.0016 0.0624 0.1649 0.0000 0.0000 -0.0056 0.1393 -0.0053 0.8783 0.0000 0.0000 0.3293 0.0938 -0.2466 84. (0.00008) RY*( 5) F 6 s( 27.76%)p 0.02( 0.66%)d 2.58( 71.58%) 85. (0.00005) RY*( 6) F 6 s( 0.00%)p 1.00( 15.86%)d 5.30( 84.14%) 86. (0.00003) RY*( 7) F 6 s( 12.97%)p 0.46( 6.01%)d 6.25( 81.02%) 87. (0.00002) RY*( 8) F 6 s( 0.00%)p 1.00( 14.17%)d 6.06( 85.83%) 88. (0.00000) RY*( 9) F 6 s( 35.88%)p 1.32( 47.46%)d 0.46( 16.66%) 89. (0.00001) RY*(10) F 6 s( 4.03%)p 4.30( 17.32%)d19.50( 78.65%) 90. (0.22003) BD*( 1)Cl 1 - F 2 ( 73.78%) 0.8590*Cl 1 s( 11.01%)p 5.10( 56.12%)d 2.99( 32.87%) 0.0000 0.0000 0.3206 0.0855 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7091 0.2416 0.0000 0.0000 0.0000 0.0000 0.5734 ( 26.22%) -0.5120* F 2 s( 6.56%)p14.22( 93.25%)d 0.03( 0.19%) 0.0000 0.2559 -0.0088 0.0019 0.0000 0.0000 0.0000 0.0000 0.9656 0.0096 0.0000 0.0000 0.0000 0.0000 0.0437 91. (0.22312) BD*( 1)Cl 1 - F 3 ( 78.29%) 0.8848*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 -0.1510 0.1213 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 0.2726 0.1461 0.0000 0.0000 0.0269 0.5000 0.3418 ( 21.71%) -0.4659* F 3 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 -0.2826 -0.0088 -0.0032 0.0000 0.0000 0.9581 0.0094 -0.0200 -0.0016 0.0000 0.0000 0.0008 0.0337 0.0204 92. (0.22312) BD*( 1)Cl 1 - F 4 ( 78.29%) 0.8848*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 0.1510 -0.1213 0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 -0.2726 -0.1461 0.0000 0.0269 0.0000 0.5000 -0.3418 ( 21.71%) -0.4659* F 4 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 0.2826 0.0088 0.0032 0.9581 0.0094 0.0000 0.0000 0.0200 0.0016 0.0000 0.0008 0.0000 0.0337 -0.0204 93. (0.22312) BD*( 1)Cl 1 - F 5 ( 78.29%) 0.8848*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 -0.1510 0.1213 -0.0015 0.0000 -0.7061 0.0273 0.0000 0.0000 0.0000 0.0000 0.2726 0.1461 0.0000 0.0269 0.0000 -0.5000 0.3418 ( 21.71%) -0.4659* F 5 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 -0.2826 -0.0088 -0.0032 0.9581 0.0094 0.0000 0.0000 -0.0200 -0.0016 0.0000 0.0008 0.0000 -0.0337 0.0204 94. (0.22312) BD*( 1)Cl 1 - F 6 ( 78.29%) 0.8848*Cl 1 s( 3.75%)p15.86( 59.49%)d 9.80( 36.76%) 0.0000 0.0000 0.1510 -0.1213 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7061 0.0273 0.0000 -0.2726 -0.1461 0.0000 0.0000 0.0269 -0.5000 -0.3418 ( 21.71%) -0.4659* F 6 s( 7.99%)p11.49( 91.85%)d 0.02( 0.15%) 0.0000 0.2826 0.0088 0.0032 0.0000 0.0000 0.9581 0.0094 0.0200 0.0016 0.0000 0.0000 0.0008 -0.0337 -0.0204 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1)Cl 1 - F 3 94.4 90.0 121.7 90.0 27.2 88.7 270.0 3.1 3. BD ( 1)Cl 1 - F 4 94.4 180.0 121.7 180.0 27.2 88.7 0.0 3.1 4. BD ( 1)Cl 1 - F 5 94.4 0.0 121.7 0.0 27.2 88.7 180.0 3.1 5. BD ( 1)Cl 1 - F 6 94.4 270.0 121.7 270.0 27.2 88.7 90.0 3.1 18. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 21. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 3 -- -- 5.2 90.0 -- -- -- -- 24. LP ( 2) F 4 -- -- 90.0 90.0 -- -- -- -- 25. LP ( 3) F 4 -- -- 5.2 180.0 -- -- -- -- 27. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 28. LP ( 3) F 5 -- -- 5.2 0.0 -- -- -- -- 30. LP ( 2) F 6 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) F 6 -- -- 5.2 270.0 -- -- -- -- 91. BD*( 1)Cl 1 - F 3 94.4 90.0 121.7 90.0 27.2 88.7 270.0 3.1 92. BD*( 1)Cl 1 - F 4 94.4 180.0 121.7 180.0 27.2 88.7 0.0 3.1 93. BD*( 1)Cl 1 - F 5 94.4 0.0 121.7 0.0 27.2 88.7 180.0 3.1 94. BD*( 1)Cl 1 - F 6 94.4 270.0 121.7 270.0 27.2 88.7 90.0 3.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 37. RY*( 6)Cl 1 2.18 1.45 0.053 1. BD ( 1)Cl 1 - F 2 / 40. RY*( 1) F 2 5.54 1.95 0.098 1. BD ( 1)Cl 1 - F 2 / 43. RY*( 4) F 2 2.41 3.31 0.084 1. BD ( 1)Cl 1 - F 2 / 48. RY*( 9) F 2 1.27 4.83 0.074 1. BD ( 1)Cl 1 - F 2 / 90. BD*( 1)Cl 1 - F 2 6.24 0.81 0.064 1. BD ( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 44.24 0.87 0.176 1. BD ( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 44.24 0.87 0.176 1. BD ( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 44.24 0.87 0.176 1. BD ( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 44.24 0.87 0.176 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 2. BD ( 1)Cl 1 - F 3 / 40. RY*( 1) F 2 1.71 1.88 0.053 2. BD ( 1)Cl 1 - F 3 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.135 2. BD ( 1)Cl 1 - F 3 / 91. BD*( 1)Cl 1 - F 3 7.56 0.79 0.070 2. BD ( 1)Cl 1 - F 3 / 92. BD*( 1)Cl 1 - F 4 8.39 0.79 0.074 2. BD ( 1)Cl 1 - F 3 / 93. BD*( 1)Cl 1 - F 5 8.39 0.79 0.074 2. BD ( 1)Cl 1 - F 3 / 94. BD*( 1)Cl 1 - F 6 94.80 0.79 0.249 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 3. BD ( 1)Cl 1 - F 4 / 40. RY*( 1) F 2 1.71 1.88 0.053 3. BD ( 1)Cl 1 - F 4 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.135 3. BD ( 1)Cl 1 - F 4 / 91. BD*( 1)Cl 1 - F 3 8.39 0.79 0.074 3. BD ( 1)Cl 1 - F 4 / 92. BD*( 1)Cl 1 - F 4 7.56 0.79 0.070 3. BD ( 1)Cl 1 - F 4 / 93. BD*( 1)Cl 1 - F 5 94.80 0.79 0.249 3. BD ( 1)Cl 1 - F 4 / 94. BD*( 1)Cl 1 - F 6 8.39 0.79 0.074 4. BD ( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 4. BD ( 1)Cl 1 - F 5 / 40. RY*( 1) F 2 1.71 1.88 0.053 4. BD ( 1)Cl 1 - F 5 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.135 4. BD ( 1)Cl 1 - F 5 / 91. BD*( 1)Cl 1 - F 3 8.39 0.79 0.074 4. BD ( 1)Cl 1 - F 5 / 92. BD*( 1)Cl 1 - F 4 94.80 0.79 0.249 4. BD ( 1)Cl 1 - F 5 / 93. BD*( 1)Cl 1 - F 5 7.56 0.79 0.070 4. BD ( 1)Cl 1 - F 5 / 94. BD*( 1)Cl 1 - F 6 8.39 0.79 0.074 5. BD ( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 0.55 1.37 0.025 5. BD ( 1)Cl 1 - F 6 / 40. RY*( 1) F 2 1.71 1.88 0.053 5. BD ( 1)Cl 1 - F 6 / 90. BD*( 1)Cl 1 - F 2 30.03 0.74 0.135 5. BD ( 1)Cl 1 - F 6 / 91. BD*( 1)Cl 1 - F 3 94.80 0.79 0.249 5. BD ( 1)Cl 1 - F 6 / 92. BD*( 1)Cl 1 - F 4 8.39 0.79 0.074 5. BD ( 1)Cl 1 - F 6 / 93. BD*( 1)Cl 1 - F 5 8.39 0.79 0.074 5. BD ( 1)Cl 1 - F 6 / 94. BD*( 1)Cl 1 - F 6 7.56 0.79 0.070 7. CR ( 2)Cl 1 / 90. BD*( 1)Cl 1 - F 2 1.24 10.61 0.108 11. CR ( 1) F 2 / 91. BD*( 1)Cl 1 - F 3 0.65 24.77 0.120 11. CR ( 1) F 2 / 92. BD*( 1)Cl 1 - F 4 0.65 24.77 0.120 11. CR ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 0.65 24.77 0.120 11. CR ( 1) F 2 / 94. BD*( 1)Cl 1 - F 6 0.65 24.77 0.120 12. CR ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 1.92 24.72 0.206 13. CR ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 1.92 24.72 0.206 14. CR ( 1) F 5 / 92. BD*( 1)Cl 1 - F 4 1.92 24.72 0.206 15. CR ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 1.92 24.72 0.206 16. LP ( 1)Cl 1 / 90. BD*( 1)Cl 1 - F 2 6.37 1.01 0.076 17. LP ( 1) F 2 / 37. RY*( 6)Cl 1 2.84 2.02 0.068 17. LP ( 1) F 2 / 91. BD*( 1)Cl 1 - F 3 1.62 1.44 0.046 17. LP ( 1) F 2 / 92. BD*( 1)Cl 1 - F 4 1.62 1.44 0.046 17. LP ( 1) F 2 / 93. BD*( 1)Cl 1 - F 5 1.62 1.44 0.046 17. LP ( 1) F 2 / 94. BD*( 1)Cl 1 - F 6 1.62 1.44 0.046 18. LP ( 2) F 2 / 33. RY*( 2)Cl 1 2.11 1.07 0.042 18. LP ( 2) F 2 / 36. RY*( 5)Cl 1 1.04 1.05 0.030 18. LP ( 2) F 2 / 92. BD*( 1)Cl 1 - F 4 2.39 0.64 0.037 18. LP ( 2) F 2 / 93. BD*( 1)Cl 1 - F 5 2.39 0.64 0.037 19. LP ( 3) F 2 / 34. RY*( 3)Cl 1 2.11 1.07 0.042 19. LP ( 3) F 2 / 35. RY*( 4)Cl 1 1.04 1.05 0.030 19. LP ( 3) F 2 / 91. BD*( 1)Cl 1 - F 3 2.39 0.64 0.037 19. LP ( 3) F 2 / 94. BD*( 1)Cl 1 - F 6 2.39 0.64 0.037 20. LP ( 1) F 3 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 20. LP ( 1) F 3 / 94. BD*( 1)Cl 1 - F 6 5.62 1.34 0.082 21. LP ( 2) F 3 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 21. LP ( 2) F 3 / 92. BD*( 1)Cl 1 - F 4 2.52 0.59 0.036 21. LP ( 2) F 3 / 93. BD*( 1)Cl 1 - F 5 2.52 0.59 0.036 22. LP ( 3) F 3 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 22. LP ( 3) F 3 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 22. LP ( 3) F 3 / 94. BD*( 1)Cl 1 - F 6 3.10 0.64 0.042 23. LP ( 1) F 4 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 23. LP ( 1) F 4 / 93. BD*( 1)Cl 1 - F 5 5.62 1.34 0.082 24. LP ( 2) F 4 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 24. LP ( 2) F 4 / 91. BD*( 1)Cl 1 - F 3 2.52 0.59 0.036 24. LP ( 2) F 4 / 94. BD*( 1)Cl 1 - F 6 2.52 0.59 0.036 25. LP ( 3) F 4 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 25. LP ( 3) F 4 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 25. LP ( 3) F 4 / 93. BD*( 1)Cl 1 - F 5 3.10 0.64 0.042 26. LP ( 1) F 5 / 36. RY*( 5)Cl 1 2.10 1.76 0.054 26. LP ( 1) F 5 / 92. BD*( 1)Cl 1 - F 4 5.62 1.34 0.082 27. LP ( 2) F 5 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 27. LP ( 2) F 5 / 91. BD*( 1)Cl 1 - F 3 2.52 0.59 0.036 27. LP ( 2) F 5 / 94. BD*( 1)Cl 1 - F 6 2.52 0.59 0.036 28. LP ( 3) F 5 / 33. RY*( 2)Cl 1 3.42 1.07 0.054 28. LP ( 3) F 5 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 28. LP ( 3) F 5 / 92. BD*( 1)Cl 1 - F 4 3.10 0.64 0.042 29. LP ( 1) F 6 / 35. RY*( 4)Cl 1 2.10 1.76 0.054 29. LP ( 1) F 6 / 91. BD*( 1)Cl 1 - F 3 5.62 1.34 0.082 30. LP ( 2) F 6 / 32. RY*( 1)Cl 1 2.93 1.08 0.050 30. LP ( 2) F 6 / 92. BD*( 1)Cl 1 - F 4 2.52 0.59 0.036 30. LP ( 2) F 6 / 93. BD*( 1)Cl 1 - F 5 2.52 0.59 0.036 31. LP ( 3) F 6 / 34. RY*( 3)Cl 1 3.42 1.07 0.054 31. LP ( 3) F 6 / 90. BD*( 1)Cl 1 - F 2 1.36 0.58 0.026 31. LP ( 3) F 6 / 91. BD*( 1)Cl 1 - F 3 3.10 0.64 0.042 90. BD*( 1)Cl 1 - F 2 / 38. RY*( 7)Cl 1 4.09 0.80 0.153 90. BD*( 1)Cl 1 - F 2 / 49. RY*( 10) F 2 0.75 1.86 0.101 90. BD*( 1)Cl 1 - F 2 / 91. BD*( 1)Cl 1 - F 3 168.27 0.05 0.179 90. BD*( 1)Cl 1 - F 2 / 92. BD*( 1)Cl 1 - F 4 168.27 0.05 0.179 90. BD*( 1)Cl 1 - F 2 / 93. BD*( 1)Cl 1 - F 5 168.27 0.05 0.179 90. BD*( 1)Cl 1 - F 2 / 94. BD*( 1)Cl 1 - F 6 168.27 0.05 0.179 91. BD*( 1)Cl 1 - F 3 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 91. BD*( 1)Cl 1 - F 3 / 40. RY*( 1) F 2 1.89 1.09 0.120 91. BD*( 1)Cl 1 - F 3 / 43. RY*( 4) F 2 0.75 2.45 0.114 92. BD*( 1)Cl 1 - F 4 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 92. BD*( 1)Cl 1 - F 4 / 40. RY*( 1) F 2 1.89 1.09 0.120 92. BD*( 1)Cl 1 - F 4 / 43. RY*( 4) F 2 0.75 2.45 0.114 93. BD*( 1)Cl 1 - F 5 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 93. BD*( 1)Cl 1 - F 5 / 40. RY*( 1) F 2 1.89 1.09 0.120 93. BD*( 1)Cl 1 - F 5 / 43. RY*( 4) F 2 0.75 2.45 0.114 94. BD*( 1)Cl 1 - F 6 / 37. RY*( 6)Cl 1 2.43 0.58 0.099 94. BD*( 1)Cl 1 - F 6 / 40. RY*( 1) F 2 1.89 1.09 0.120 94. BD*( 1)Cl 1 - F 6 / 43. RY*( 4) F 2 0.75 2.45 0.114 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F5Cl) 1. BD ( 1)Cl 1 - F 2 1.79548 -0.71238 91(g),92(g),93(g),94(g) 90(g),40(g),43(g),37(g) 48(g) 2. BD ( 1)Cl 1 - F 3 1.84591 -0.64098 94(g),90(g),92(g),93(g) 91(g),40(v),37(g) 3. BD ( 1)Cl 1 - F 4 1.84591 -0.64098 93(g),90(g),91(g),94(g) 92(g),40(v),37(g) 4. BD ( 1)Cl 1 - F 5 1.84591 -0.64098 92(g),90(g),91(g),94(g) 93(g),40(v),37(g) 5. BD ( 1)Cl 1 - F 6 1.84591 -0.64098 91(g),90(g),92(g),93(g) 94(g),40(v),37(g) 6. CR ( 1)Cl 1 2.00000 -101.19792 7. CR ( 2)Cl 1 1.99995 -10.50724 90(g) 8. CR ( 3)Cl 1 1.99998 -7.58695 9. CR ( 4)Cl 1 1.99998 -7.58695 10. CR ( 5)Cl 1 1.99998 -7.58110 11. CR ( 1) F 2 1.99998 -24.61492 91(v),92(v),93(v),94(v) 12. CR ( 1) F 3 1.99999 -24.56899 94(v) 13. CR ( 1) F 4 1.99999 -24.56899 93(v) 14. CR ( 1) F 5 1.99999 -24.56899 92(v) 15. CR ( 1) F 6 1.99999 -24.56899 91(v) 16. LP ( 1)Cl 1 1.99828 -0.90830 90(g) 17. LP ( 1) F 2 1.99773 -1.28393 37(v),91(v),92(v),93(v) 94(v) 18. LP ( 2) F 2 1.97393 -0.48158 92(v),93(v),33(v),36(v) 19. LP ( 3) F 2 1.97393 -0.48158 91(v),94(v),34(v),35(v) 20. LP ( 1) F 3 1.99792 -1.18599 94(v),35(v),90(v) 21. LP ( 2) F 3 1.96310 -0.43923 32(v),92(v),93(v) 22. LP ( 3) F 3 1.95906 -0.48153 34(v),94(v),90(v) 23. LP ( 1) F 4 1.99792 -1.18599 93(v),36(v),90(v) 24. LP ( 2) F 4 1.96310 -0.43923 32(v),91(v),94(v) 25. LP ( 3) F 4 1.95906 -0.48153 33(v),93(v),90(v) 26. LP ( 1) F 5 1.99792 -1.18599 92(v),36(v),90(v) 27. LP ( 2) F 5 1.96310 -0.43923 32(v),91(v),94(v) 28. LP ( 3) F 5 1.95906 -0.48153 33(v),92(v),90(v) 29. LP ( 1) F 6 1.99792 -1.18599 91(v),35(v),90(v) 30. LP ( 2) F 6 1.96310 -0.43923 32(v),92(v),93(v) 31. LP ( 3) F 6 1.95906 -0.48153 34(v),91(v),90(v) 32. RY*( 1)Cl 1 0.01840 0.64203 33. RY*( 2)Cl 1 0.01491 0.58614 34. RY*( 3)Cl 1 0.01491 0.58614 35. RY*( 4)Cl 1 0.00725 0.57317 36. RY*( 5)Cl 1 0.00725 0.57317 37. RY*( 6)Cl 1 0.00595 0.73287 38. RY*( 7)Cl 1 0.00037 0.89587 39. RY*( 8)Cl 1 0.00000 4.14427 40. RY*( 1) F 2 0.00449 1.24221 41. RY*( 2) F 2 0.00077 1.48555 42. RY*( 3) F 2 0.00077 1.48555 43. RY*( 4) F 2 0.00019 2.60034 44. RY*( 5) F 2 0.00008 1.84111 45. RY*( 6) F 2 0.00007 1.77222 46. RY*( 7) F 2 0.00006 1.61548 47. RY*( 8) F 2 0.00006 1.61548 48. RY*( 9) F 2 0.00001 4.11727 49. RY*( 10) F 2 0.00002 1.96519 50. RY*( 1) F 3 0.00068 1.32991 51. RY*( 2) F 3 0.00064 1.54319 52. RY*( 3) F 3 0.00047 2.11608 53. RY*( 4) F 3 0.00021 1.50390 54. RY*( 5) F 3 0.00008 2.15057 55. RY*( 6) F 3 0.00005 1.69946 56. RY*( 7) F 3 0.00003 2.23589 57. RY*( 8) F 3 0.00002 1.71197 58. RY*( 9) F 3 0.00000 3.32653 59. RY*( 10) F 3 0.00001 1.90098 60. RY*( 1) F 4 0.00068 1.32991 61. RY*( 2) F 4 0.00064 1.54319 62. RY*( 3) F 4 0.00047 2.11608 63. RY*( 4) F 4 0.00021 1.50390 64. RY*( 5) F 4 0.00008 2.15057 65. RY*( 6) F 4 0.00005 1.69946 66. RY*( 7) F 4 0.00002 1.71197 67. RY*( 8) F 4 0.00003 2.23589 68. RY*( 9) F 4 0.00000 3.32653 69. RY*( 10) F 4 0.00001 1.90098 70. RY*( 1) F 5 0.00068 1.32991 71. RY*( 2) F 5 0.00064 1.54319 72. RY*( 3) F 5 0.00047 2.11608 73. RY*( 4) F 5 0.00021 1.50390 74. RY*( 5) F 5 0.00008 2.15057 75. RY*( 6) F 5 0.00005 1.69946 76. RY*( 7) F 5 0.00002 1.71197 77. RY*( 8) F 5 0.00003 2.23589 78. RY*( 9) F 5 0.00000 3.32653 79. RY*( 10) F 5 0.00001 1.90098 80. RY*( 1) F 6 0.00068 1.32991 81. RY*( 2) F 6 0.00064 1.54319 82. RY*( 3) F 6 0.00047 2.11608 83. RY*( 4) F 6 0.00021 1.50390 84. RY*( 5) F 6 0.00008 2.15057 85. RY*( 6) F 6 0.00005 1.69946 86. RY*( 7) F 6 0.00003 2.23589 87. RY*( 8) F 6 0.00002 1.71197 88. RY*( 9) F 6 0.00000 3.32653 89. RY*( 10) F 6 0.00001 1.90098 90. BD*( 1)Cl 1 - F 2 0.22003 0.10086 91(g),92(g),93(g),94(g) 38(g),49(g) 91. BD*( 1)Cl 1 - F 3 0.22312 0.15373 94(g),93(g),92(g),90(g) 37(g),40(v),43(v) 92. BD*( 1)Cl 1 - F 4 0.22312 0.15373 93(g),91(g),94(g),90(g) 37(g),40(v),43(v) 93. BD*( 1)Cl 1 - F 5 0.22312 0.15373 92(g),91(g),94(g),90(g) 37(g),40(v),43(v) 94. BD*( 1)Cl 1 - F 6 0.22312 0.15373 91(g),93(g),92(g),90(g) 37(g),40(v),43(v) ------------------------------- Total Lewis 60.80315 ( 98.0696%) Valence non-Lewis 1.11250 ( 1.7944%) Rydberg non-Lewis 0.08435 ( 0.1360%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.2991 0.0031 0.0043 0.0043 7.9537 7.9537 Low frequencies --- 259.0913 280.0893 280.0893 Diagonal vibrational polarizability: 16.8012156 16.8012156 7.7347229 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2 E E Frequencies -- 259.0913 280.0893 280.0893 Red. masses -- 18.9984 19.3537 19.3537 Frc consts -- 0.7514 0.8946 0.8946 IR Inten -- 0.0000 0.0023 0.0023 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 0.00 0.15 0.00 0.15 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.41 0.00 0.41 0.00 0.00 3 9 0.00 0.04 0.50 0.00 0.23 -0.17 -0.57 0.00 0.00 4 9 0.04 0.00 -0.50 0.00 -0.57 0.00 0.23 0.00 0.17 5 9 -0.04 0.00 -0.50 0.00 -0.57 0.00 0.23 0.00 -0.17 6 9 0.00 -0.04 0.50 0.00 0.23 0.17 -0.57 0.00 0.00 4 5 6 B1 E E Frequencies -- 347.1469 452.3363 452.3363 Red. masses -- 18.9984 19.4139 19.4139 Frc consts -- 1.3489 2.3404 2.3404 IR Inten -- 0.0000 0.0587 0.0587 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.16 0.00 2 9 0.00 0.00 0.00 0.69 0.00 0.00 0.00 0.69 0.00 3 9 0.50 0.00 0.00 0.16 0.00 0.00 0.00 -0.35 -0.32 4 9 0.00 -0.50 0.00 -0.35 0.00 0.32 0.00 0.16 0.00 5 9 0.00 0.50 0.00 -0.35 0.00 -0.32 0.00 0.16 0.00 6 9 -0.50 0.00 0.00 0.16 0.00 0.00 0.00 -0.35 0.32 7 8 9 A1 B2 A1 Frequencies -- 471.3538 521.1317 560.0205 Red. masses -- 21.9267 18.9984 19.0738 Frc consts -- 2.8702 3.0399 3.5245 IR Inten -- 27.9329 0.0000 7.1222 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 -0.07 2 9 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.57 3 9 0.00 -0.22 -0.31 0.00 0.50 -0.04 0.00 0.39 -0.11 4 9 0.22 0.00 -0.31 0.50 0.00 0.04 -0.39 0.00 -0.11 5 9 -0.22 0.00 -0.31 -0.50 0.00 0.04 0.39 0.00 -0.11 6 9 0.00 0.22 -0.31 0.00 -0.50 -0.04 0.00 -0.39 -0.11 10 11 12 A1 E E Frequencies -- 734.1620 804.0477 804.0477 Red. masses -- 23.6391 26.5047 26.5047 Frc consts -- 7.5070 10.0957 10.0957 IR Inten -- 74.9104 403.4140 403.4140 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.54 0.00 0.69 0.00 0.69 0.00 0.00 2 9 0.00 0.00 -0.65 0.00 -0.09 0.00 -0.09 0.00 0.00 3 9 0.00 0.25 -0.09 0.00 -0.49 0.09 -0.09 0.00 0.00 4 9 -0.25 0.00 -0.09 0.00 -0.09 0.00 -0.49 0.00 -0.09 5 9 0.25 0.00 -0.09 0.00 -0.09 0.00 -0.49 0.00 0.09 6 9 0.00 -0.25 -0.09 0.00 -0.49 -0.09 -0.09 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 129.96087 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 532.35626 532.35626 778.65303 X 0.84488 0.53496 0.00000 Y -0.53496 0.84488 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16270 0.16270 0.11124 Rotational constants (GHZ): 3.39010 3.39010 2.31777 Zero-point vibrational energy 35683.7 (Joules/Mol) 8.52861 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 372.77 402.99 402.99 499.47 650.81 (Kelvin) 650.81 678.17 749.79 805.74 1056.29 1156.84 1156.84 Zero-point correction= 0.013591 (Hartree/Particle) Thermal correction to Energy= 0.019570 Thermal correction to Enthalpy= 0.020514 Thermal correction to Gibbs Free Energy= -0.014964 Sum of electronic and zero-point Energies= -958.970073 Sum of electronic and thermal Energies= -958.964094 Sum of electronic and thermal Enthalpies= -958.963150 Sum of electronic and thermal Free Energies= -958.998628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.280 21.110 74.668 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.499 Rotational 0.889 2.981 24.137 Vibrational 10.503 15.149 10.032 Vibration 1 0.668 1.747 1.668 Vibration 2 0.680 1.710 1.533 Vibration 3 0.680 1.710 1.533 Vibration 4 0.725 1.581 1.179 Vibration 5 0.811 1.356 0.789 Vibration 6 0.811 1.356 0.789 Vibration 7 0.828 1.314 0.734 Vibration 8 0.876 1.203 0.607 Vibration 9 0.916 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.763371D+07 6.882735 15.848084 Total V=0 0.136222D+14 13.134246 30.242719 Vib (Bot) 0.311818D-05 -5.506099 -12.678263 Vib (Bot) 1 0.750000D+00 -0.124939 -0.287682 Vib (Bot) 2 0.686398D+00 -0.163424 -0.376297 Vib (Bot) 3 0.686398D+00 -0.163424 -0.376297 Vib (Bot) 4 0.532455D+00 -0.273717 -0.630256 Vib (Bot) 5 0.378395D+00 -0.422055 -0.971817 Vib (Bot) 6 0.378395D+00 -0.422055 -0.971817 Vib (Bot) 7 0.357442D+00 -0.446794 -1.028781 Vib (Bot) 8 0.309416D+00 -0.509458 -1.173070 Vib (Bot) 9 0.277524D+00 -0.556699 -1.281847 Vib (V=0) 0.556431D+01 0.745411 1.716372 Vib (V=0) 1 0.140139D+01 0.146558 0.337463 Vib (V=0) 2 0.134920D+01 0.130077 0.299513 Vib (V=0) 3 0.134920D+01 0.130077 0.299513 Vib (V=0) 4 0.123042D+01 0.090052 0.207353 Vib (V=0) 5 0.112704D+01 0.051940 0.119597 Vib (V=0) 6 0.112704D+01 0.051940 0.119597 Vib (V=0) 7 0.111463D+01 0.047129 0.108519 Vib (V=0) 8 0.108799D+01 0.036627 0.084337 Vib (V=0) 9 0.107186D+01 0.030137 0.069392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582337D+08 7.765174 17.879974 Rotational 0.420398D+05 4.623661 10.646372 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000152204 2 9 0.000000000 0.000000000 -0.000083851 3 9 0.000000000 -0.000081460 -0.000017088 4 9 -0.000081460 0.000000000 -0.000017088 5 9 0.000081460 0.000000000 -0.000017088 6 9 0.000000000 0.000081460 -0.000017088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152204 RMS 0.000056719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083851 RMS 0.000041146 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.10152 0.11333 0.12833 0.13247 0.18132 Eigenvalues --- 0.19248 0.19527 0.22069 0.23317 0.23515 Eigenvalues --- 0.26998 0.31227 Angle between quadratic step and forces= 8.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013542 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12383 -0.00008 0.00000 -0.00034 -0.00034 3.12349 R2 3.21056 -0.00008 0.00000 -0.00030 -0.00030 3.21026 R3 3.21056 -0.00008 0.00000 -0.00030 -0.00030 3.21026 R4 3.21056 -0.00008 0.00000 -0.00030 -0.00030 3.21026 R5 3.21056 -0.00008 0.00000 -0.00030 -0.00030 3.21026 A1 1.49354 0.00000 0.00000 0.00006 0.00006 1.49359 A2 1.49354 0.00001 0.00000 0.00006 0.00006 1.49359 A3 1.49354 0.00001 0.00000 0.00006 0.00006 1.49359 A4 1.49354 0.00001 0.00000 0.00006 0.00006 1.49359 A5 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A6 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A7 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A8 1.56484 0.00000 0.00000 0.00001 0.00001 1.56485 A9 2.98708 0.00002 0.00000 0.00011 0.00011 2.98719 A10 2.98708 0.00002 0.00000 0.00011 0.00011 2.98719 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.49377 0.00000 0.00000 -0.00006 -0.00006 -1.49382 D2 1.49377 0.00000 0.00000 0.00006 0.00006 1.49382 D3 -1.49377 -0.00001 0.00000 -0.00006 -0.00006 -1.49382 D4 1.49377 0.00001 0.00000 0.00006 0.00006 1.49382 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-6.772422D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6531 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.699 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.699 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.699 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.699 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 85.5735 -DE/DX = 0.0 ! ! A2 A(2,1,4) 85.5735 -DE/DX = 0.0 ! ! A3 A(2,1,5) 85.5735 -DE/DX = 0.0 ! ! A4 A(2,1,6) 85.5735 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.6587 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.6587 -DE/DX = 0.0 ! ! A7 A(4,1,6) 89.6587 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.6587 -DE/DX = 0.0 ! ! A9 L(3,1,6,2,-1) 171.1469 -DE/DX = 0.0 ! ! A10 L(4,1,5,2,-1) 171.1469 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(4,1,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -85.5866 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 85.5866 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) -85.5866 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 85.5866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-005|Freq|RB3LYP|6-31G(d,p)|Cl1F5|JZ1 2018|24-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB 3LYP/6-31G(d,p) Freq||clf5 optimisation||0,1|Cl,0.,0.,-0.306744861|F,0 .,0.,1.3463140421|F,0.,1.6938875407,-0.1756179552|F,1.6938875407,0.,-0 .1756179552|F,-1.6938875407,0.,-0.1756179552|F,0.,-1.6938875407,-0.175 6179552||Version=EM64W-G09RevD.01|State=1-A1|HF=-958.983664|RMSD=4.905 e-010|RMSF=5.672e-005|ZeroPoint=0.0135912|Thermal=0.0195696|Dipole=0., 0.,-0.3286471|DipoleDeriv=3.0166101,0.,0.,0.,3.0166101,0.,0.,0.,1.6630 381,-0.2647537,0.,0.,0.,-0.2647537,0.,0.,0.,-0.5928927,-0.2158536,0.,0 .,0.,-1.1600746,0.0254323,0.,-0.1843555,-0.2675364,-1.1600746,0.,0.025 4323,0.,-0.2158536,0.,-0.1843555,0.,-0.2675364,-1.1600746,0.,-0.025432 3,0.,-0.2158536,0.,0.1843555,0.,-0.2675364,-0.2158536,0.,0.,0.,-1.1600 746,-0.0254323,0.,0.1843555,-0.2675364|Polar=33.25929,0.,33.25929,0.,0 .,20.2651923|PG=C04V [C4(F1Cl1),2SGV(F2)]|NImag=0||0.54738477,0.,0.547 38477,0.,0.,0.39616936,-0.06021683,0.,0.,0.07928155,0.,-0.06021683,0., 0.,0.07928155,0.,0.,-0.16583838,0.,0.,0.23501203,-0.05416673,0.,0.,0.0 0563173,0.,0.,0.04608452,0.,-0.18941724,-0.04278211,0.,-0.01516409,0.0 1549378,0.,0.21294474,0.,-0.04822678,-0.05758274,0.,0.03794474,-0.0172 9341,0.,0.01027477,0.04996227,-0.18941724,0.,-0.04278211,-0.01516409,0 .,0.01549378,-0.00017173,0.01332450,0.00389296,0.21294474,0.,-0.054166 73,0.,0.,0.00563173,0.,0.02167637,-0.00017173,0.00461746,0.,0.04608452 ,-0.04822678,0.,-0.05758274,0.03794474,0.,-0.01729341,0.00461746,0.003 89296,0.00641831,0.01027477,0.,0.04996227,-0.18941724,0.,0.04278211,-0 .01516409,0.,-0.01549378,-0.00017173,-0.01332450,-0.00389296,-0.008019 94,0.,-0.00922765,0.21294474,0.,-0.05416673,0.,0.,0.00563173,0.,-0.021 67637,-0.00017173,0.00461746,0.,0.00279394,0.,0.,0.04608452,0.04822678 ,0.,-0.05758274,-0.03794474,0.,-0.01729341,-0.00461746,0.00389296,0.00 641831,0.00922765,0.,0.01207727,-0.01027477,0.,0.04996227,-0.05416673, 0.,0.,0.00563173,0.,0.,0.00279394,0.,0.,-0.00017173,-0.02167637,0.0046 1746,-0.00017173,0.02167637,-0.00461746,0.04608452,0.,-0.18941724,0.04 278211,0.,-0.01516409,-0.01549378,0.,-0.00801994,-0.00922765,-0.013324 50,-0.00017173,-0.00389296,0.01332450,-0.00017173,-0.00389296,0.,0.212 94474,0.,0.04822678,-0.05758274,0.,-0.03794474,-0.01729341,0.,0.009227 65,0.01207727,0.00389296,-0.00461746,0.00641831,-0.00389296,-0.0046174 6,0.00641831,0.,-0.01027477,0.04996227||0.,0.,-0.00015220,0.,0.,0.0000 8385,0.,0.00008146,0.00001709,0.00008146,0.,0.00001709,-0.00008146,0., 0.00001709,0.,-0.00008146,0.00001709|||@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 01:23:01 2019.