Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3580. 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 02-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bd817\Desktop\1styearlab\BDallos_01335654_cf4_3_optf_p op.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.96262 -0.60748 0. F 2.41262 0.02891 1.10227 F 2.4126 -1.88027 0. F 0.61262 -0.60746 0. F 2.41262 0.02891 -1.10227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.35 estimate D2E/DX2 ! ! R2 R(1,3) 1.35 estimate D2E/DX2 ! ! R3 R(1,4) 1.35 estimate D2E/DX2 ! ! R4 R(1,5) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962617 -0.607477 0.000000 2 9 0 2.412625 0.028914 1.102271 3 9 0 2.412601 -1.880274 0.000000 4 9 0 0.612617 -0.607460 0.000000 5 9 0 2.412625 0.028914 -1.102271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.350000 0.000000 3 F 1.350000 2.204541 0.000000 4 F 1.350000 2.204541 2.204541 0.000000 5 F 1.350000 2.204541 2.204541 2.204541 0.000000 Stoichiometry CF4 Framework group TD[O(C),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.779423 -0.779423 0.779423 3 9 0 -0.779423 0.779423 0.779423 4 9 0 0.779423 0.779423 -0.779423 5 9 0 -0.779423 -0.779423 -0.779423 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4734833 5.4734833 5.4734833 Standard basis: 6-31G(d,p) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted cartesian basis functions of B3 symmetry. There are 21 symmetry adapted basis functions of A symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of B3 symmetry. 75 basis functions, 140 primitive gaussians, 75 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.3276196191 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 1.20D-03 NBF= 21 18 18 18 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 21 18 18 18 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=5124311. 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) = -437.474548353 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.75912 -24.75911 -24.75911 -24.75911 -10.53049 Alpha occ. eigenvalues -- -1.35482 -1.24923 -1.24923 -1.24923 -0.72583 Alpha occ. eigenvalues -- -0.62636 -0.62636 -0.62636 -0.49309 -0.49309 Alpha occ. eigenvalues -- -0.47025 -0.47025 -0.47025 -0.42976 -0.42976 Alpha occ. eigenvalues -- -0.42976 Alpha virt. eigenvalues -- 0.14700 0.16507 0.16507 0.16507 0.47184 Alpha virt. eigenvalues -- 0.47184 0.47184 0.48782 0.98946 0.98946 Alpha virt. eigenvalues -- 1.03889 1.03889 1.03889 1.12502 1.29460 Alpha virt. eigenvalues -- 1.29460 1.29460 1.32222 1.32222 1.36396 Alpha virt. eigenvalues -- 1.36396 1.36396 1.54745 1.54745 1.54745 Alpha virt. eigenvalues -- 1.79925 1.79925 1.79925 1.81744 1.81744 Alpha virt. eigenvalues -- 1.90325 1.90325 1.90325 1.92837 1.92837 Alpha virt. eigenvalues -- 1.92837 2.00229 2.00229 2.00229 2.25848 Alpha virt. eigenvalues -- 2.51056 2.51056 2.51056 2.75006 2.75006 Alpha virt. eigenvalues -- 2.95137 2.99617 2.99617 2.99617 4.23012 Alpha virt. eigenvalues -- 4.23012 4.23012 4.33222 5.66908 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -24.75912 -24.75911 -24.75911 -24.75911 -10.53049 1 1 C 1S 0.00004 0.00000 0.00000 0.00000 0.99325 2 2S 0.00045 0.00000 0.00000 0.00000 0.04475 3 2PX 0.00000 0.00000 0.00075 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00075 0.00000 5 2PZ 0.00000 0.00075 0.00000 0.00000 0.00000 6 3S -0.00080 0.00000 0.00000 0.00000 -0.00436 7 3PX 0.00000 0.00000 -0.00049 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00049 0.00000 9 3PZ 0.00000 -0.00049 0.00000 0.00000 0.00000 10 4XX 0.00057 0.00000 0.00000 0.00000 -0.00777 11 4YY 0.00057 0.00000 0.00000 0.00000 -0.00777 12 4ZZ 0.00057 0.00000 0.00000 0.00000 -0.00777 13 4XY 0.00000 -0.00033 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00033 0.00000 15 4YZ 0.00000 0.00000 -0.00033 0.00000 0.00000 16 2 F 1S 0.49653 0.49650 0.49650 0.49650 -0.00005 17 2S 0.01010 0.00979 0.00979 0.00979 0.00009 18 2PX -0.00024 -0.00022 -0.00021 -0.00022 -0.00005 19 2PY 0.00024 0.00022 0.00022 0.00021 0.00005 20 2PZ -0.00024 -0.00021 -0.00022 -0.00022 -0.00005 21 3S 0.00688 0.00759 0.00759 0.00759 -0.00017 22 3PX 0.00030 0.00011 0.00005 0.00011 0.00070 23 3PY -0.00030 -0.00011 -0.00011 -0.00005 -0.00070 24 3PZ 0.00030 0.00005 0.00011 0.00011 0.00070 25 4XX -0.00399 -0.00408 -0.00403 -0.00408 -0.00015 26 4YY -0.00399 -0.00408 -0.00408 -0.00403 -0.00015 27 4ZZ -0.00399 -0.00403 -0.00408 -0.00408 -0.00015 28 4XY 0.00017 0.00014 0.00004 0.00004 0.00033 29 4XZ -0.00017 -0.00004 -0.00004 -0.00014 -0.00033 30 4YZ 0.00017 0.00004 0.00014 0.00004 0.00033 31 3 F 1S 0.49653 0.49650 -0.49650 -0.49650 -0.00005 32 2S 0.01010 0.00979 -0.00979 -0.00979 0.00009 33 2PX 0.00024 0.00022 -0.00021 -0.00022 0.00005 34 2PY -0.00024 -0.00022 0.00022 0.00021 -0.00005 35 2PZ -0.00024 -0.00021 0.00022 0.00022 -0.00005 36 3S 0.00688 0.00759 -0.00759 -0.00759 -0.00017 37 3PX -0.00030 -0.00011 0.00005 0.00011 -0.00070 38 3PY 0.00030 0.00011 -0.00011 -0.00005 0.00070 39 3PZ 0.00030 0.00005 -0.00011 -0.00011 0.00070 40 4XX -0.00399 -0.00408 0.00403 0.00408 -0.00015 41 4YY -0.00399 -0.00408 0.00408 0.00403 -0.00015 42 4ZZ -0.00399 -0.00403 0.00408 0.00408 -0.00015 43 4XY 0.00017 0.00014 -0.00004 -0.00004 0.00033 44 4XZ 0.00017 0.00004 -0.00004 -0.00014 0.00033 45 4YZ -0.00017 -0.00004 0.00014 0.00004 -0.00033 46 4 F 1S 0.49653 -0.49650 0.49650 -0.49650 -0.00005 47 2S 0.01010 -0.00979 0.00979 -0.00979 0.00009 48 2PX -0.00024 0.00022 -0.00021 0.00022 -0.00005 49 2PY -0.00024 0.00022 -0.00022 0.00021 -0.00005 50 2PZ 0.00024 -0.00021 0.00022 -0.00022 0.00005 51 3S 0.00688 -0.00759 0.00759 -0.00759 -0.00017 52 3PX 0.00030 -0.00011 0.00005 -0.00011 0.00070 53 3PY 0.00030 -0.00011 0.00011 -0.00005 0.00070 54 3PZ -0.00030 0.00005 -0.00011 0.00011 -0.00070 55 4XX -0.00399 0.00408 -0.00403 0.00408 -0.00015 56 4YY -0.00399 0.00408 -0.00408 0.00403 -0.00015 57 4ZZ -0.00399 0.00403 -0.00408 0.00408 -0.00015 58 4XY -0.00017 0.00014 -0.00004 0.00004 -0.00033 59 4XZ 0.00017 -0.00004 0.00004 -0.00014 0.00033 60 4YZ 0.00017 -0.00004 0.00014 -0.00004 0.00033 61 5 F 1S 0.49653 -0.49650 -0.49650 0.49650 -0.00005 62 2S 0.01010 -0.00979 -0.00979 0.00979 0.00009 63 2PX 0.00024 -0.00022 -0.00021 0.00022 0.00005 64 2PY 0.00024 -0.00022 -0.00022 0.00021 0.00005 65 2PZ 0.00024 -0.00021 -0.00022 0.00022 0.00005 66 3S 0.00688 -0.00759 -0.00759 0.00759 -0.00017 67 3PX -0.00030 0.00011 0.00005 -0.00011 -0.00070 68 3PY -0.00030 0.00011 0.00011 -0.00005 -0.00070 69 3PZ -0.00030 0.00005 0.00011 -0.00011 -0.00070 70 4XX -0.00399 0.00408 0.00403 -0.00408 -0.00015 71 4YY -0.00399 0.00408 0.00408 -0.00403 -0.00015 72 4ZZ -0.00399 0.00403 0.00408 -0.00408 -0.00015 73 4XY -0.00017 0.00014 0.00004 -0.00004 -0.00033 74 4XZ -0.00017 0.00004 0.00004 -0.00014 -0.00033 75 4YZ -0.00017 0.00004 0.00014 -0.00004 -0.00033 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.35482 -1.24923 -1.24923 -1.24923 -0.72583 1 1 C 1S -0.11185 0.00000 0.00000 0.00000 -0.14588 2 2S 0.23067 0.00000 0.00000 0.00000 0.38444 3 2PX 0.00000 0.15737 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.15737 0.00000 5 2PZ 0.00000 0.00000 0.15737 0.00000 0.00000 6 3S -0.01393 0.00000 0.00000 0.00000 0.08987 7 3PX 0.00000 0.00012 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00012 0.00000 9 3PZ 0.00000 0.00000 0.00012 0.00000 0.00000 10 4XX -0.00861 0.00000 0.00000 0.00000 -0.01177 11 4YY -0.00861 0.00000 0.00000 0.00000 -0.01177 12 4ZZ -0.00861 0.00000 0.00000 0.00000 -0.01177 13 4XY 0.00000 0.00000 -0.02965 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.02965 0.00000 15 4YZ 0.00000 -0.02965 0.00000 0.00000 0.00000 16 2 F 1S -0.10118 -0.11396 -0.11396 -0.11396 0.06104 17 2S 0.21629 0.25797 0.25797 0.25797 -0.13881 18 2PX -0.03751 -0.01827 -0.03120 -0.03120 -0.12870 19 2PY 0.03751 0.03120 0.03120 0.01827 0.12870 20 2PZ -0.03751 -0.03120 -0.01827 -0.03120 -0.12870 21 3S 0.22777 0.23529 0.23529 0.23529 -0.17647 22 3PX -0.02708 -0.00649 -0.01484 -0.01484 -0.08119 23 3PY 0.02708 0.01484 0.01484 0.00649 0.08119 24 3PZ -0.02708 -0.01484 -0.00649 -0.01484 -0.08119 25 4XX 0.00486 0.00583 0.00778 0.00778 0.00253 26 4YY 0.00486 0.00778 0.00778 0.00583 0.00253 27 4ZZ 0.00486 0.00778 0.00583 0.00778 0.00253 28 4XY -0.00726 -0.00245 -0.00360 -0.00245 -0.00879 29 4XZ 0.00726 0.00245 0.00245 0.00360 0.00879 30 4YZ -0.00726 -0.00360 -0.00245 -0.00245 -0.00879 31 3 F 1S -0.10118 0.11396 -0.11396 0.11396 0.06104 32 2S 0.21629 -0.25797 0.25797 -0.25797 -0.13881 33 2PX 0.03751 -0.01827 0.03120 -0.03120 0.12870 34 2PY -0.03751 0.03120 -0.03120 0.01827 -0.12870 35 2PZ -0.03751 0.03120 -0.01827 0.03120 -0.12870 36 3S 0.22777 -0.23529 0.23529 -0.23529 -0.17647 37 3PX 0.02708 -0.00649 0.01484 -0.01484 0.08119 38 3PY -0.02708 0.01484 -0.01484 0.00649 -0.08119 39 3PZ -0.02708 0.01484 -0.00649 0.01484 -0.08119 40 4XX 0.00486 -0.00583 0.00778 -0.00778 0.00253 41 4YY 0.00486 -0.00778 0.00778 -0.00583 0.00253 42 4ZZ 0.00486 -0.00778 0.00583 -0.00778 0.00253 43 4XY -0.00726 0.00245 -0.00360 0.00245 -0.00879 44 4XZ -0.00726 0.00245 -0.00245 0.00360 -0.00879 45 4YZ 0.00726 -0.00360 0.00245 -0.00245 0.00879 46 4 F 1S -0.10118 -0.11396 0.11396 0.11396 0.06104 47 2S 0.21629 0.25797 -0.25797 -0.25797 -0.13881 48 2PX -0.03751 -0.01827 0.03120 0.03120 -0.12870 49 2PY -0.03751 -0.03120 0.03120 0.01827 -0.12870 50 2PZ 0.03751 0.03120 -0.01827 -0.03120 0.12870 51 3S 0.22777 0.23529 -0.23529 -0.23529 -0.17647 52 3PX -0.02708 -0.00649 0.01484 0.01484 -0.08119 53 3PY -0.02708 -0.01484 0.01484 0.00649 -0.08119 54 3PZ 0.02708 0.01484 -0.00649 -0.01484 0.08119 55 4XX 0.00486 0.00583 -0.00778 -0.00778 0.00253 56 4YY 0.00486 0.00778 -0.00778 -0.00583 0.00253 57 4ZZ 0.00486 0.00778 -0.00583 -0.00778 0.00253 58 4XY 0.00726 0.00245 -0.00360 -0.00245 0.00879 59 4XZ -0.00726 -0.00245 0.00245 0.00360 -0.00879 60 4YZ -0.00726 -0.00360 0.00245 0.00245 -0.00879 61 5 F 1S -0.10118 0.11396 0.11396 -0.11396 0.06104 62 2S 0.21629 -0.25797 -0.25797 0.25797 -0.13881 63 2PX 0.03751 -0.01827 -0.03120 0.03120 0.12870 64 2PY 0.03751 -0.03120 -0.03120 0.01827 0.12870 65 2PZ 0.03751 -0.03120 -0.01827 0.03120 0.12870 66 3S 0.22777 -0.23529 -0.23529 0.23529 -0.17647 67 3PX 0.02708 -0.00649 -0.01484 0.01484 0.08119 68 3PY 0.02708 -0.01484 -0.01484 0.00649 0.08119 69 3PZ 0.02708 -0.01484 -0.00649 0.01484 0.08119 70 4XX 0.00486 -0.00583 -0.00778 0.00778 0.00253 71 4YY 0.00486 -0.00778 -0.00778 0.00583 0.00253 72 4ZZ 0.00486 -0.00778 -0.00583 0.00778 0.00253 73 4XY 0.00726 -0.00245 -0.00360 0.00245 0.00879 74 4XZ 0.00726 -0.00245 -0.00245 0.00360 0.00879 75 4YZ 0.00726 -0.00360 -0.00245 0.00245 0.00879 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (E)--O (E)--O Eigenvalues -- -0.62636 -0.62636 -0.62636 -0.49309 -0.49309 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.36730 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.36730 0.00000 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0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S -0.00007 -0.00007 0.00000 0.00000 -0.00008 67 3PX 0.00000 0.00000 0.00005 0.00005 0.00000 68 3PY 0.00009 0.00004 0.00000 0.00000 0.00007 69 3PZ 0.00004 0.00009 0.00000 0.00000 0.00007 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00001 0.00001 0.00000 0.00000 0.00001 46 47 48 49 50 46 4 F 1S 2.08578 47 2S -0.05187 0.55898 48 2PX 0.00000 0.00000 0.80185 49 2PY 0.00000 0.00000 0.00000 0.80185 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.80185 51 3S -0.03987 0.43737 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.26132 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.26132 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.26132 55 4XX -0.00047 0.00421 0.00000 0.00000 0.00000 56 4YY 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3PY 0.00000 0.00000 0.34370 54 3PZ 0.00000 0.00000 0.00000 0.34370 55 4XX 0.00318 0.00000 0.00000 0.00000 0.00173 56 4YY 0.00318 0.00000 0.00000 0.00000 0.00011 57 4ZZ 0.00318 0.00000 0.00000 0.00000 0.00011 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 F 1S 0.00000 0.00001 0.00001 0.00000 0.00000 62 2S 0.00004 -0.00020 -0.00020 0.00000 0.00000 63 2PX -0.00033 -0.00034 -0.00124 0.00000 0.00000 64 2PY -0.00033 -0.00124 -0.00034 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 66 3S 0.00024 -0.00273 -0.00273 0.00000 -0.00007 67 3PX -0.00273 -0.00102 -0.00807 0.00000 0.00009 68 3PY -0.00273 -0.00807 -0.00102 0.00000 0.00004 69 3PZ 0.00000 0.00000 0.00000 0.00108 0.00000 70 4XX -0.00007 0.00009 0.00004 0.00000 0.00000 71 4YY -0.00007 0.00004 0.00009 0.00000 0.00000 72 4ZZ 0.00005 0.00003 0.00003 0.00000 0.00000 73 4XY -0.00008 0.00007 0.00007 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 56 57 58 59 60 56 4YY 0.00173 57 4ZZ 0.00011 0.00173 58 4XY 0.00000 0.00000 0.00080 59 4XZ 0.00000 0.00000 0.00000 0.00080 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 61 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00007 0.00005 -0.00008 0.00000 0.00000 67 3PX 0.00004 0.00003 0.00007 0.00000 0.00000 68 3PY 0.00009 0.00003 0.00007 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00005 0.00005 70 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 F 1S 2.08578 62 2S -0.05187 0.55898 63 2PX 0.00000 0.00000 0.80185 64 2PY 0.00000 0.00000 0.00000 0.80185 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.80185 66 3S -0.03987 0.43737 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.26132 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.26132 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.26132 70 4XX -0.00047 0.00421 0.00000 0.00000 0.00000 71 4YY -0.00047 0.00421 0.00000 0.00000 0.00000 72 4ZZ -0.00047 0.00421 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.64825 67 3PX 0.00000 0.34370 68 3PY 0.00000 0.00000 0.34370 69 3PZ 0.00000 0.00000 0.00000 0.34370 70 4XX 0.00318 0.00000 0.00000 0.00000 0.00173 71 4YY 0.00318 0.00000 0.00000 0.00000 0.00011 72 4ZZ 0.00318 0.00000 0.00000 0.00000 0.00011 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00173 72 4ZZ 0.00011 0.00173 73 4XY 0.00000 0.00000 0.00080 74 4XZ 0.00000 0.00000 0.00000 0.00080 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 Gross orbital populations: 1 1 1 C 1S 1.99161 2 2S 0.72190 3 2PX 0.57930 4 2PY 0.57930 5 2PZ 0.57930 6 3S 0.02738 7 3PX 0.13778 8 3PY 0.13778 9 3PZ 0.13778 10 4XX -0.00194 11 4YY -0.00194 12 4ZZ -0.00194 13 4XY 0.04647 14 4XZ 0.04647 15 4YZ 0.04647 16 2 F 1S 1.99329 17 2S 0.95530 18 2PX 1.10200 19 2PY 1.10200 20 2PZ 1.10200 21 3S 0.96201 22 3PX 0.65632 23 3PY 0.65632 24 3PZ 0.65632 25 4XX 0.01524 26 4YY 0.01524 27 4ZZ 0.01524 28 4XY 0.00410 29 4XZ 0.00410 30 4YZ 0.00410 31 3 F 1S 1.99329 32 2S 0.95530 33 2PX 1.10200 34 2PY 1.10200 35 2PZ 1.10200 36 3S 0.96201 37 3PX 0.65632 38 3PY 0.65632 39 3PZ 0.65632 40 4XX 0.01524 41 4YY 0.01524 42 4ZZ 0.01524 43 4XY 0.00410 44 4XZ 0.00410 45 4YZ 0.00410 46 4 F 1S 1.99329 47 2S 0.95530 48 2PX 1.10200 49 2PY 1.10200 50 2PZ 1.10200 51 3S 0.96201 52 3PX 0.65632 53 3PY 0.65632 54 3PZ 0.65632 55 4XX 0.01524 56 4YY 0.01524 57 4ZZ 0.01524 58 4XY 0.00410 59 4XZ 0.00410 60 4YZ 0.00410 61 5 F 1S 1.99329 62 2S 0.95530 63 2PX 1.10200 64 2PY 1.10200 65 2PZ 1.10200 66 3S 0.96201 67 3PX 0.65632 68 3PY 0.65632 69 3PZ 0.65632 70 4XX 0.01524 71 4YY 0.01524 72 4ZZ 0.01524 73 4XY 0.00410 74 4XZ 0.00410 75 4YZ 0.00410 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 3.784763 0.310237 0.310237 0.310237 0.310237 2 F 0.310237 9.038672 -0.035113 -0.035113 -0.035113 3 F 0.310237 -0.035113 9.038672 -0.035113 -0.035113 4 F 0.310237 -0.035113 -0.035113 9.038672 -0.035113 5 F 0.310237 -0.035113 -0.035113 -0.035113 9.038672 Mulliken charges: 1 1 C 0.974287 2 F -0.243572 3 F -0.243572 4 F -0.243572 5 F -0.243572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.974287 2 F -0.243572 3 F -0.243572 4 F -0.243572 5 F -0.243572 Electronic spatial extent (au): = 289.3553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6848 YY= -24.6848 ZZ= -24.6848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.8366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.3551 YYYY= -81.3551 ZZZZ= -81.3551 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -26.9425 XXZZ= -26.9425 YYZZ= -26.9425 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.013276196191D+02 E-N=-1.442613827404D+03 KE= 4.343108312967D+02 Symmetry A KE= 1.312005865694D+02 Symmetry B1 KE= 1.010367482424D+02 Symmetry B2 KE= 1.010367482424D+02 Symmetry B3 KE= 1.010367482424D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.759116 37.083558 2 (T2)--O -24.759115 37.082958 3 (T2)--O -24.759115 37.082958 4 (T2)--O -24.759115 37.082958 5 (A1)--O -10.530492 15.903254 6 (A1)--O -1.354823 3.196698 7 (T2)--O -1.249232 3.811145 8 (T2)--O -1.249232 3.811145 9 (T2)--O -1.249232 3.811145 10 (A1)--O -0.725833 3.242805 11 (T2)--O -0.626363 2.803603 12 (T2)--O -0.626363 2.803603 13 (T2)--O -0.626363 2.803603 14 (E)--O -0.493088 3.086989 15 (E)--O -0.493088 3.086989 16 (T2)--O -0.470246 3.284588 17 (T2)--O -0.470246 3.284588 18 (T2)--O -0.470246 3.284588 19 (T1)--O -0.429758 3.536080 20 (T1)--O -0.429758 3.536080 21 (T1)--O -0.429758 3.536080 22 (A1)--V 0.147005 4.603745 23 (T2)--V 0.165071 3.566809 24 (T2)--V 0.165071 3.566809 25 (T2)--V 0.165071 3.566809 26 (T2)--V 0.471838 2.099922 27 (T2)--V 0.471838 2.099922 28 (T2)--V 0.471838 2.099922 29 (A1)--V 0.487817 2.068269 30 (E)--V 0.989463 4.366332 31 (E)--V 0.989463 4.366332 32 (T2)--V 1.038891 3.422908 33 (T2)--V 1.038891 3.422908 34 (T2)--V 1.038891 3.422908 35 (A1)--V 1.125020 3.800060 36 (T1)--V 1.294604 4.435369 37 (T1)--V 1.294604 4.435369 38 (T1)--V 1.294604 4.435369 39 (E)--V 1.322219 2.706319 40 (E)--V 1.322219 2.706319 41 (T2)--V 1.363960 3.655554 42 (T2)--V 1.363960 3.655554 43 (T2)--V 1.363960 3.655554 44 (T2)--V 1.547449 3.293297 45 (T2)--V 1.547449 3.293297 46 (T2)--V 1.547449 3.293297 47 (T1)--V 1.799252 2.850120 48 (T1)--V 1.799252 2.850120 49 (T1)--V 1.799252 2.850120 50 (E)--V 1.817442 2.892274 51 (E)--V 1.817442 2.892274 52 (T2)--V 1.903249 3.438818 53 (T2)--V 1.903249 3.438818 54 (T2)--V 1.903249 3.438818 55 (T2)--V 1.928367 4.244058 56 (T2)--V 1.928367 4.244058 57 (T2)--V 1.928367 4.244058 58 (T1)--V 2.002292 3.376788 59 (T1)--V 2.002292 3.376788 60 (T1)--V 2.002292 3.376788 61 (A1)--V 2.258481 3.840389 62 (T2)--V 2.510564 4.803800 63 (T2)--V 2.510564 4.803800 64 (T2)--V 2.510564 4.803800 65 (E)--V 2.750058 4.124726 66 (E)--V 2.750058 4.124726 67 (A1)--V 2.951366 6.797969 68 (T2)--V 2.996166 5.213567 69 (T2)--V 2.996166 5.213567 70 (T2)--V 2.996166 5.213567 71 (T2)--V 4.230119 11.952294 72 (T2)--V 4.230119 11.952294 73 (T2)--V 4.230119 11.952294 74 (A1)--V 4.332219 9.999161 75 (A1)--V 5.669081 14.783858 Total kinetic energy from orbitals= 4.343108312967D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 17259 in NPA, 22765 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99997 -10.46995 2 C 1 S Val( 2S) 0.73069 -0.30584 3 C 1 S Ryd( 3S) 0.00469 1.32522 4 C 1 S Ryd( 4S) 0.00000 3.67093 5 C 1 px Val( 2p) 0.59584 -0.14689 6 C 1 px Ryd( 3p) 0.01910 0.55022 7 C 1 py Val( 2p) 0.59584 -0.14689 8 C 1 py Ryd( 3p) 0.01910 0.55022 9 C 1 pz Val( 2p) 0.59584 -0.14689 10 C 1 pz Ryd( 3p) 0.01910 0.55022 11 C 1 dxy Ryd( 3d) 0.00403 2.23704 12 C 1 dxz Ryd( 3d) 0.00403 2.23704 13 C 1 dyz Ryd( 3d) 0.00403 2.23704 14 C 1 dx2y2 Ryd( 3d) 0.00319 2.04719 15 C 1 dz2 Ryd( 3d) 0.00319 2.04719 16 F 2 S Cor( 1S) 1.99993 -24.50355 17 F 2 S Val( 2S) 1.85777 -1.32819 18 F 2 S Ryd( 3S) 0.00064 1.76388 19 F 2 S Ryd( 4S) 0.00030 3.10582 20 F 2 px Val( 2p) 1.82776 -0.45786 21 F 2 px Ryd( 3p) 0.00019 1.83874 22 F 2 py Val( 2p) 1.82776 -0.45786 23 F 2 py Ryd( 3p) 0.00019 1.83874 24 F 2 pz Val( 2p) 1.82776 -0.45786 25 F 2 pz Ryd( 3p) 0.00019 1.83874 26 F 2 dxy Ryd( 3d) 0.00151 2.07988 27 F 2 dxz Ryd( 3d) 0.00151 2.07988 28 F 2 dyz Ryd( 3d) 0.00151 2.07988 29 F 2 dx2y2 Ryd( 3d) 0.00164 1.95092 30 F 2 dz2 Ryd( 3d) 0.00164 1.95092 31 F 3 S Cor( 1S) 1.99993 -24.50355 32 F 3 S Val( 2S) 1.85777 -1.32819 33 F 3 S Ryd( 3S) 0.00064 1.76388 34 F 3 S Ryd( 4S) 0.00030 3.10582 35 F 3 px Val( 2p) 1.82776 -0.45786 36 F 3 px Ryd( 3p) 0.00019 1.83874 37 F 3 py Val( 2p) 1.82776 -0.45786 38 F 3 py Ryd( 3p) 0.00019 1.83874 39 F 3 pz Val( 2p) 1.82776 -0.45786 40 F 3 pz Ryd( 3p) 0.00019 1.83874 41 F 3 dxy Ryd( 3d) 0.00151 2.07988 42 F 3 dxz Ryd( 3d) 0.00151 2.07988 43 F 3 dyz Ryd( 3d) 0.00151 2.07988 44 F 3 dx2y2 Ryd( 3d) 0.00164 1.95092 45 F 3 dz2 Ryd( 3d) 0.00164 1.95092 46 F 4 S Cor( 1S) 1.99993 -24.50355 47 F 4 S Val( 2S) 1.85777 -1.32819 48 F 4 S Ryd( 3S) 0.00064 1.76388 49 F 4 S Ryd( 4S) 0.00030 3.10582 50 F 4 px Val( 2p) 1.82776 -0.45786 51 F 4 px Ryd( 3p) 0.00019 1.83874 52 F 4 py Val( 2p) 1.82776 -0.45786 53 F 4 py Ryd( 3p) 0.00019 1.83874 54 F 4 pz Val( 2p) 1.82776 -0.45786 55 F 4 pz Ryd( 3p) 0.00019 1.83874 56 F 4 dxy Ryd( 3d) 0.00151 2.07988 57 F 4 dxz Ryd( 3d) 0.00151 2.07988 58 F 4 dyz Ryd( 3d) 0.00151 2.07988 59 F 4 dx2y2 Ryd( 3d) 0.00164 1.95092 60 F 4 dz2 Ryd( 3d) 0.00164 1.95092 61 F 5 S Cor( 1S) 1.99993 -24.50355 62 F 5 S Val( 2S) 1.85777 -1.32819 63 F 5 S Ryd( 3S) 0.00064 1.76388 64 F 5 S Ryd( 4S) 0.00030 3.10582 65 F 5 px Val( 2p) 1.82776 -0.45786 66 F 5 px Ryd( 3p) 0.00019 1.83874 67 F 5 py Val( 2p) 1.82776 -0.45786 68 F 5 py Ryd( 3p) 0.00019 1.83874 69 F 5 pz Val( 2p) 1.82776 -0.45786 70 F 5 pz Ryd( 3p) 0.00019 1.83874 71 F 5 dxy Ryd( 3d) 0.00151 2.07988 72 F 5 dxz Ryd( 3d) 0.00151 2.07988 73 F 5 dyz Ryd( 3d) 0.00151 2.07988 74 F 5 dx2y2 Ryd( 3d) 0.00164 1.95092 75 F 5 dz2 Ryd( 3d) 0.00164 1.95092 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.40133 1.99997 2.51823 0.08048 4.59867 F 2 -0.35033 1.99993 7.34105 0.00935 9.35033 F 3 -0.35033 1.99993 7.34105 0.00935 9.35033 F 4 -0.35033 1.99993 7.34105 0.00935 9.35033 F 5 -0.35033 1.99993 7.34105 0.00935 9.35033 ======================================================================= * Total * 0.00000 9.99967 31.88244 0.11789 42.00000 Natural Population -------------------------------------------------------- Core 9.99967 ( 99.9967% of 10) Valence 31.88244 ( 99.6326% of 32) Natural Minimal Basis 41.88211 ( 99.7193% of 42) Natural Rydberg Basis 0.11789 ( 0.2807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.73)2p( 1.79)3p( 0.06)3d( 0.02) F 2 [core]2S( 1.86)2p( 5.48)3d( 0.01) F 3 [core]2S( 1.86)2p( 5.48)3d( 0.01) F 4 [core]2S( 1.86)2p( 5.48)3d( 0.01) F 5 [core]2S( 1.86)2p( 5.48)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 41.39998 0.60002 5 4 0 12 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99967 ( 99.997% of 10) Valence Lewis 31.40031 ( 98.126% of 32) ================== ============================ Total Lewis 41.39998 ( 98.571% of 42) ----------------------------------------------------- Valence non-Lewis 0.50643 ( 1.206% of 42) Rydberg non-Lewis 0.09359 ( 0.223% of 42) ================== ============================ Total non-Lewis 0.60002 ( 1.429% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99254) BD ( 1) C 1 - F 2 ( 26.85%) 0.5182* C 1 s( 25.00%)p 2.99( 74.67%)d 0.01( 0.33%) 0.0000 0.5000 0.0025 0.0000 0.4980 0.0302 -0.4980 -0.0302 0.4980 0.0302 -0.0330 0.0330 -0.0330 0.0000 0.0000 ( 73.15%) 0.8553* F 2 s( 26.11%)p 2.82( 73.71%)d 0.01( 0.18%) 0.0000 0.5107 0.0178 0.0012 -0.4957 -0.0008 0.4957 0.0008 -0.4957 -0.0008 -0.0243 0.0243 -0.0243 0.0000 0.0000 2. (1.99254) BD ( 1) C 1 - F 3 ( 26.85%) 0.5182* C 1 s( 25.00%)p 2.99( 74.67%)d 0.01( 0.33%) 0.0000 0.5000 0.0025 0.0000 -0.4980 -0.0302 0.4980 0.0302 0.4980 0.0302 -0.0330 -0.0330 0.0330 0.0000 0.0000 ( 73.15%) 0.8553* F 3 s( 26.11%)p 2.82( 73.71%)d 0.01( 0.18%) 0.0000 0.5107 0.0178 0.0012 0.4957 0.0008 -0.4957 -0.0008 -0.4957 -0.0008 -0.0243 -0.0243 0.0243 0.0000 0.0000 3. (1.99254) BD ( 1) C 1 - F 4 ( 26.85%) 0.5182* C 1 s( 25.00%)p 2.99( 74.67%)d 0.01( 0.33%) 0.0000 0.5000 0.0025 0.0000 0.4980 0.0302 0.4980 0.0302 -0.4980 -0.0302 0.0330 -0.0330 -0.0330 0.0000 0.0000 ( 73.15%) 0.8553* F 4 s( 26.11%)p 2.82( 73.71%)d 0.01( 0.18%) 0.0000 0.5107 0.0178 0.0012 -0.4957 -0.0008 -0.4957 -0.0008 0.4957 0.0008 0.0243 -0.0243 -0.0243 0.0000 0.0000 4. (1.99254) BD ( 1) C 1 - F 5 ( 26.85%) 0.5182* C 1 s( 25.00%)p 2.99( 74.67%)d 0.01( 0.33%) 0.0000 0.5000 0.0025 0.0000 -0.4980 -0.0302 -0.4980 -0.0302 -0.4980 -0.0302 0.0330 0.0330 0.0330 0.0000 0.0000 ( 73.15%) 0.8553* F 5 s( 26.11%)p 2.82( 73.71%)d 0.01( 0.18%) 0.0000 0.5107 0.0178 0.0012 0.4957 0.0008 0.4957 0.0008 0.4957 0.0008 0.0243 0.0243 0.0243 0.0000 0.0000 5. (1.99997) CR ( 1) C 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 6. (1.99992) CR ( 1) F 2 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99992) CR ( 1) F 3 s(100.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99992) CR ( 1) F 4 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99992) CR ( 1) F 5 s(100.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.98736) LP ( 1) F 2 s( 73.91%)p 0.35( 26.07%)d 0.00( 0.01%) -0.0002 0.8597 -0.0079 -0.0012 0.2948 0.0017 -0.2948 -0.0017 0.2948 0.0017 0.0064 -0.0064 0.0064 0.0000 0.0000 11. (1.93509) LP ( 2) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.6723 -0.0009 0.7367 -0.0010 0.0643 -0.0001 -0.0012 -0.0136 -0.0125 -0.0283 -0.0022 12. (1.93509) LP ( 3) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 -0.4625 0.0007 0.3510 -0.0005 0.8135 -0.0011 -0.0151 -0.0065 0.0086 0.0022 -0.0283 13. (1.98736) LP ( 1) F 3 s( 73.91%)p 0.35( 26.07%)d 0.00( 0.01%) -0.0002 0.8597 -0.0079 -0.0012 -0.2948 -0.0017 0.2948 0.0017 0.2948 0.0017 0.0064 0.0064 -0.0064 0.0000 0.0000 14. (1.93509) LP ( 2) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.6723 -0.0009 0.7367 -0.0010 -0.0643 0.0001 0.0012 -0.0136 -0.0125 0.0283 0.0022 15. (1.93509) LP ( 3) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.4625 -0.0007 -0.3510 0.0005 0.8135 -0.0011 -0.0151 0.0065 -0.0086 0.0022 -0.0283 16. (1.98736) LP ( 1) F 4 s( 73.91%)p 0.35( 26.07%)d 0.00( 0.01%) -0.0002 0.8597 -0.0079 -0.0012 0.2948 0.0017 0.2948 0.0017 -0.2948 -0.0017 -0.0064 0.0064 0.0064 0.0000 0.0000 17. (1.93509) LP ( 2) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 -0.6723 0.0009 0.7367 -0.0010 0.0643 -0.0001 -0.0012 -0.0136 0.0125 0.0283 0.0022 18. (1.93509) LP ( 3) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.4625 -0.0007 0.3510 -0.0005 0.8135 -0.0011 -0.0151 -0.0065 -0.0086 -0.0022 0.0283 19. (1.98736) LP ( 1) F 5 s( 73.91%)p 0.35( 26.07%)d 0.00( 0.01%) -0.0002 0.8597 -0.0079 -0.0012 -0.2948 -0.0017 -0.2948 -0.0017 -0.2948 -0.0017 -0.0064 -0.0064 -0.0064 0.0000 0.0000 20. (1.93509) LP ( 2) F 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 -0.6723 0.0009 0.7367 -0.0010 -0.0643 0.0001 0.0012 -0.0136 0.0125 -0.0283 -0.0022 21. (1.93509) LP ( 3) F 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 -0.4625 0.0007 -0.3510 0.0005 0.8135 -0.0011 -0.0151 0.0065 0.0086 -0.0022 0.0283 22. (0.02316) RY*( 1) C 1 s( 0.00%)p 1.00( 90.55%)d 0.10( 9.45%) 0.0000 0.0000 0.0000 0.0000 -0.0778 0.9484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3074 0.0000 0.0000 23. (0.02316) RY*( 2) C 1 s( 0.00%)p 1.00( 90.55%)d 0.10( 9.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0778 0.9484 0.0000 0.0000 0.0000 -0.3074 0.0000 0.0000 0.0000 24. (0.02316) RY*( 3) C 1 s( 0.00%)p 1.00( 90.55%)d 0.10( 9.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0778 0.9484 -0.3074 0.0000 0.0000 0.0000 0.0000 25. (0.00471) RY*( 4) C 1 s(100.00%) 0.0000 -0.0050 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 26. (0.00319) RY*( 5) C 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 1.0000 0.0000 27. (0.00319) RY*( 6) C 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 28. (0.00258) RY*( 7) C 1 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0440 0.3113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 29. (0.00258) RY*( 8) C 1 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0440 0.3113 0.9493 0.0000 0.0000 0.0000 0.0000 30. (0.00258) RY*( 9) C 1 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0440 0.3113 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) C 1 s(100.00%) 32. (0.00060) RY*( 1) F 2 s( 51.65%)p 0.74( 38.08%)d 0.20( 10.28%) 0.0000 -0.0019 -0.2463 0.6751 0.0066 -0.3562 -0.0066 0.3562 0.0066 -0.3562 -0.1851 0.1851 -0.1851 0.0000 0.0000 33. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 59.49%)d 0.68( 40.51%) 0.0000 0.0000 0.0000 0.0000 -0.0134 0.5420 -0.0135 0.5484 -0.0002 0.0065 -0.0044 -0.3684 -0.3641 -0.3699 -0.0038 34. (0.00025) RY*( 3) F 2 s( 0.00%)p 1.00( 59.49%)d 0.68( 40.51%) 0.0000 0.0000 0.0000 0.0000 0.0079 -0.3204 -0.0076 0.3092 -0.0155 0.6295 -0.4229 -0.2077 0.2152 0.0038 -0.3699 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 36. (0.00007) RY*( 5) F 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 37. (0.00005) RY*( 6) F 2 s( 46.60%)p 0.98( 45.79%)d 0.16( 7.62%) 38. (0.00001) RY*( 7) F 2 s( 5.26%)p 5.40( 28.42%)d12.61( 66.32%) 39. (0.00001) RY*( 8) F 2 s( 8.16%)p 2.69( 21.94%)d 8.56( 69.89%) 40. (0.00001) RY*( 9) F 2 s( 83.80%)p 0.19( 16.20%)d 0.00( 0.00%) 41. (0.00001) RY*(10) F 2 s( 4.51%)p 6.67( 30.09%)d14.50( 65.40%) 42. (0.00060) RY*( 1) F 3 s( 51.65%)p 0.74( 38.08%)d 0.20( 10.28%) 0.0000 -0.0019 -0.2463 0.6751 -0.0066 0.3562 0.0066 -0.3562 0.0066 -0.3562 -0.1851 -0.1851 0.1851 0.0000 0.0000 43. (0.00025) RY*( 2) F 3 s( 0.00%)p 1.00( 59.49%)d 0.68( 40.51%) 0.0000 0.0000 0.0000 0.0000 -0.0134 0.5420 -0.0135 0.5484 0.0002 -0.0065 0.0044 -0.3684 -0.3641 0.3699 0.0038 44. (0.00025) RY*( 3) F 3 s( 0.00%)p 1.00( 59.49%)d 0.68( 40.51%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.3204 0.0076 -0.3092 -0.0155 0.6295 -0.4229 0.2077 -0.2152 0.0038 -0.3699 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 46. (0.00007) RY*( 5) F 3 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 47. (0.00005) RY*( 6) F 3 s( 46.60%)p 0.98( 45.79%)d 0.16( 7.62%) 48. (0.00001) RY*( 7) F 3 s( 5.26%)p 5.40( 28.42%)d12.61( 66.32%) 49. (0.00001) RY*( 8) F 3 s( 8.16%)p 2.69( 21.94%)d 8.56( 69.89%) 50. (0.00001) RY*( 9) F 3 s( 83.80%)p 0.19( 16.20%)d 0.00( 0.00%) 51. (0.00001) RY*(10) F 3 s( 4.51%)p 6.67( 30.09%)d14.50( 65.40%) 52. (0.00060) RY*( 1) F 4 s( 51.65%)p 0.74( 38.08%)d 0.20( 10.28%) 0.0000 -0.0019 -0.2463 0.6751 0.0066 -0.3562 0.0066 -0.3562 -0.0066 0.3562 0.1851 -0.1851 -0.1851 0.0000 0.0000 53. (0.00025) RY*( 2) F 4 s( 0.00%)p 1.00( 59.49%)d 0.68( 40.51%) 0.0000 0.0000 0.0000 0.0000 0.0134 -0.5420 -0.0135 0.5484 -0.0002 0.0065 -0.0044 -0.3684 0.3641 0.3699 0.0038 54. (0.00025) RY*( 3) F 4 s( 0.00%)p 1.00( 59.49%)d 0.68( 40.51%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.3204 -0.0076 0.3092 -0.0155 0.6295 -0.4229 -0.2077 -0.2152 -0.0038 0.3699 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 56. (0.00007) RY*( 5) F 4 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 57. (0.00005) RY*( 6) F 4 s( 46.60%)p 0.98( 45.79%)d 0.16( 7.62%) 58. (0.00001) RY*( 7) F 4 s( 5.26%)p 5.40( 28.42%)d12.61( 66.32%) 59. (0.00001) RY*( 8) F 4 s( 8.16%)p 2.69( 21.94%)d 8.56( 69.89%) 60. (0.00001) RY*( 9) F 4 s( 83.80%)p 0.19( 16.20%)d 0.00( 0.00%) 61. (0.00001) RY*(10) F 4 s( 4.51%)p 6.67( 30.09%)d14.50( 65.40%) 62. (0.00060) RY*( 1) F 5 s( 51.65%)p 0.74( 38.08%)d 0.20( 10.28%) 0.0000 -0.0019 -0.2463 0.6751 -0.0066 0.3562 -0.0066 0.3562 -0.0066 0.3562 0.1851 0.1851 0.1851 0.0000 0.0000 63. (0.00025) RY*( 2) F 5 s( 0.00%)p 1.00( 59.49%)d 0.68( 40.51%) 0.0000 0.0000 0.0000 0.0000 0.0134 -0.5420 -0.0135 0.5484 0.0002 -0.0065 0.0044 -0.3684 0.3641 -0.3699 -0.0038 64. (0.00025) RY*( 3) F 5 s( 0.00%)p 1.00( 59.49%)d 0.68( 40.51%) 0.0000 0.0000 0.0000 0.0000 0.0079 -0.3204 0.0076 -0.3092 -0.0155 0.6295 -0.4229 0.2077 0.2152 -0.0038 0.3699 65. (0.00007) RY*( 4) F 5 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 66. (0.00007) RY*( 5) F 5 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 67. (0.00005) RY*( 6) F 5 s( 46.60%)p 0.98( 45.79%)d 0.16( 7.62%) 68. (0.00001) RY*( 7) F 5 s( 5.26%)p 5.40( 28.42%)d12.61( 66.32%) 69. (0.00001) RY*( 8) F 5 s( 8.16%)p 2.69( 21.94%)d 8.56( 69.89%) 70. (0.00001) RY*( 9) F 5 s( 83.80%)p 0.19( 16.20%)d 0.00( 0.00%) 71. (0.00001) RY*(10) F 5 s( 4.51%)p 6.67( 30.09%)d14.50( 65.40%) 72. (0.12661) BD*( 1) C 1 - F 2 ( 73.15%) 0.8553* C 1 s( 25.00%)p 2.99( 74.67%)d 0.01( 0.33%) 0.0000 0.5000 0.0025 0.0000 0.4980 0.0302 -0.4980 -0.0302 0.4980 0.0302 -0.0330 0.0330 -0.0330 0.0000 0.0000 ( 26.85%) -0.5182* F 2 s( 26.11%)p 2.82( 73.71%)d 0.01( 0.18%) 0.0000 0.5107 0.0178 0.0012 -0.4957 -0.0008 0.4957 0.0008 -0.4957 -0.0008 -0.0243 0.0243 -0.0243 0.0000 0.0000 73. (0.12661) BD*( 1) C 1 - F 3 ( 73.15%) 0.8553* C 1 s( 25.00%)p 2.99( 74.67%)d 0.01( 0.33%) 0.0000 0.5000 0.0025 0.0000 -0.4980 -0.0302 0.4980 0.0302 0.4980 0.0302 -0.0330 -0.0330 0.0330 0.0000 0.0000 ( 26.85%) -0.5182* F 3 s( 26.11%)p 2.82( 73.71%)d 0.01( 0.18%) 0.0000 0.5107 0.0178 0.0012 0.4957 0.0008 -0.4957 -0.0008 -0.4957 -0.0008 -0.0243 -0.0243 0.0243 0.0000 0.0000 74. (0.12661) BD*( 1) C 1 - F 4 ( 73.15%) 0.8553* C 1 s( 25.00%)p 2.99( 74.67%)d 0.01( 0.33%) 0.0000 0.5000 0.0025 0.0000 0.4980 0.0302 0.4980 0.0302 -0.4980 -0.0302 0.0330 -0.0330 -0.0330 0.0000 0.0000 ( 26.85%) -0.5182* F 4 s( 26.11%)p 2.82( 73.71%)d 0.01( 0.18%) 0.0000 0.5107 0.0178 0.0012 -0.4957 -0.0008 -0.4957 -0.0008 0.4957 0.0008 0.0243 -0.0243 -0.0243 0.0000 0.0000 75. (0.12661) BD*( 1) C 1 - F 5 ( 73.15%) 0.8553* C 1 s( 25.00%)p 2.99( 74.67%)d 0.01( 0.33%) 0.0000 0.5000 0.0025 0.0000 -0.4980 -0.0302 -0.4980 -0.0302 -0.4980 -0.0302 0.0330 0.0330 0.0330 0.0000 0.0000 ( 26.85%) -0.5182* F 5 s( 26.11%)p 2.82( 73.71%)d 0.01( 0.18%) 0.0000 0.5107 0.0178 0.0012 0.4957 0.0008 0.4957 0.0008 0.4957 0.0008 0.0243 0.0243 0.0243 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 10. LP ( 1) F 2 -- -- 54.7 315.0 -- -- -- -- 11. LP ( 2) F 2 -- -- 86.3 47.6 -- -- -- -- 12. LP ( 3) F 2 -- -- 35.5 142.8 -- -- -- -- 13. LP ( 1) F 3 -- -- 54.7 135.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 93.7 47.6 -- -- -- -- 15. LP ( 3) F 3 -- -- 35.5 322.8 -- -- -- -- 16. LP ( 1) F 4 -- -- 125.3 45.0 -- -- -- -- 17. LP ( 2) F 4 -- -- 86.3 132.4 -- -- -- -- 18. LP ( 3) F 4 -- -- 35.5 37.2 -- -- -- -- 19. LP ( 1) F 5 -- -- 125.3 225.0 -- -- -- -- 20. LP ( 2) F 5 -- -- 93.7 132.4 -- -- -- -- 21. LP ( 3) F 5 -- -- 35.5 217.2 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - F 2 / 73. BD*( 1) C 1 - F 3 1.18 1.23 0.035 1. BD ( 1) C 1 - F 2 / 74. BD*( 1) C 1 - F 4 1.18 1.23 0.035 1. BD ( 1) C 1 - F 2 / 75. BD*( 1) C 1 - F 5 1.18 1.23 0.035 2. BD ( 1) C 1 - F 3 / 72. BD*( 1) C 1 - F 2 1.18 1.23 0.035 2. BD ( 1) C 1 - F 3 / 74. BD*( 1) C 1 - F 4 1.18 1.23 0.035 2. BD ( 1) C 1 - F 3 / 75. BD*( 1) C 1 - F 5 1.18 1.23 0.035 3. BD ( 1) C 1 - F 4 / 72. BD*( 1) C 1 - F 2 1.18 1.23 0.035 3. BD ( 1) C 1 - F 4 / 73. BD*( 1) C 1 - F 3 1.18 1.23 0.035 3. BD ( 1) C 1 - F 4 / 75. BD*( 1) C 1 - F 5 1.18 1.23 0.035 4. BD ( 1) C 1 - F 5 / 72. BD*( 1) C 1 - F 2 1.18 1.23 0.035 4. BD ( 1) C 1 - F 5 / 73. BD*( 1) C 1 - F 3 1.18 1.23 0.035 4. BD ( 1) C 1 - F 5 / 74. BD*( 1) C 1 - F 4 1.18 1.23 0.035 6. CR ( 1) F 2 / 22. RY*( 1) C 1 1.14 25.22 0.152 6. CR ( 1) F 2 / 23. RY*( 2) C 1 1.14 25.22 0.152 6. CR ( 1) F 2 / 24. RY*( 3) C 1 1.14 25.22 0.152 7. CR ( 1) F 3 / 22. RY*( 1) C 1 1.14 25.22 0.152 7. CR ( 1) F 3 / 23. RY*( 2) C 1 1.14 25.22 0.152 7. CR ( 1) F 3 / 24. RY*( 3) C 1 1.14 25.22 0.152 8. CR ( 1) F 4 / 22. RY*( 1) C 1 1.14 25.22 0.152 8. CR ( 1) F 4 / 23. RY*( 2) C 1 1.14 25.22 0.152 8. CR ( 1) F 4 / 24. RY*( 3) C 1 1.14 25.22 0.152 9. CR ( 1) F 5 / 22. RY*( 1) C 1 1.14 25.22 0.152 9. CR ( 1) F 5 / 23. RY*( 2) C 1 1.14 25.22 0.152 9. CR ( 1) F 5 / 24. RY*( 3) C 1 1.14 25.22 0.152 10. LP ( 1) F 2 / 22. RY*( 1) C 1 3.19 1.82 0.068 10. LP ( 1) F 2 / 23. RY*( 2) C 1 3.19 1.82 0.068 10. LP ( 1) F 2 / 24. RY*( 3) C 1 3.19 1.82 0.068 10. LP ( 1) F 2 / 25. RY*( 4) C 1 1.91 2.43 0.061 11. LP ( 2) F 2 / 22. RY*( 1) C 1 0.77 1.17 0.027 11. LP ( 2) F 2 / 23. RY*( 2) C 1 0.93 1.17 0.030 11. LP ( 2) F 2 / 26. RY*( 5) C 1 1.07 2.50 0.047 11. LP ( 2) F 2 / 74. BD*( 1) C 1 - F 4 10.55 0.63 0.074 11. LP ( 2) F 2 / 75. BD*( 1) C 1 - F 5 12.67 0.63 0.081 12. LP ( 3) F 2 / 24. RY*( 3) C 1 1.13 1.17 0.033 12. LP ( 3) F 2 / 27. RY*( 6) C 1 1.07 2.50 0.047 12. LP ( 3) F 2 / 73. BD*( 1) C 1 - F 3 15.45 0.63 0.089 12. LP ( 3) F 2 / 74. BD*( 1) C 1 - F 4 4.99 0.63 0.051 12. LP ( 3) F 2 / 75. BD*( 1) C 1 - F 5 2.88 0.63 0.039 13. LP ( 1) F 3 / 22. RY*( 1) C 1 3.19 1.82 0.068 13. LP ( 1) F 3 / 23. RY*( 2) C 1 3.19 1.82 0.068 13. LP ( 1) F 3 / 24. RY*( 3) C 1 3.19 1.82 0.068 13. LP ( 1) F 3 / 25. RY*( 4) C 1 1.91 2.43 0.061 14. LP ( 2) F 3 / 22. RY*( 1) C 1 0.77 1.17 0.027 14. LP ( 2) F 3 / 23. RY*( 2) C 1 0.93 1.17 0.030 14. LP ( 2) F 3 / 26. RY*( 5) C 1 1.07 2.50 0.047 14. LP ( 2) F 3 / 74. BD*( 1) C 1 - F 4 12.67 0.63 0.081 14. LP ( 2) F 3 / 75. BD*( 1) C 1 - F 5 10.55 0.63 0.074 15. LP ( 3) F 3 / 24. RY*( 3) C 1 1.13 1.17 0.033 15. LP ( 3) F 3 / 27. RY*( 6) C 1 1.07 2.50 0.047 15. LP ( 3) F 3 / 72. BD*( 1) C 1 - F 2 15.45 0.63 0.089 15. LP ( 3) F 3 / 74. BD*( 1) C 1 - F 4 2.88 0.63 0.039 15. LP ( 3) F 3 / 75. BD*( 1) C 1 - F 5 4.99 0.63 0.051 16. LP ( 1) F 4 / 22. RY*( 1) C 1 3.19 1.82 0.068 16. LP ( 1) F 4 / 23. RY*( 2) C 1 3.19 1.82 0.068 16. LP ( 1) F 4 / 24. RY*( 3) C 1 3.19 1.82 0.068 16. LP ( 1) F 4 / 25. RY*( 4) C 1 1.91 2.43 0.061 17. LP ( 2) F 4 / 22. RY*( 1) C 1 0.77 1.17 0.027 17. LP ( 2) F 4 / 23. RY*( 2) C 1 0.93 1.17 0.030 17. LP ( 2) F 4 / 26. RY*( 5) C 1 1.07 2.50 0.047 17. LP ( 2) F 4 / 72. BD*( 1) C 1 - F 2 10.55 0.63 0.074 17. LP ( 2) F 4 / 73. BD*( 1) C 1 - F 3 12.67 0.63 0.081 18. LP ( 3) F 4 / 24. RY*( 3) C 1 1.13 1.17 0.033 18. LP ( 3) F 4 / 27. RY*( 6) C 1 1.07 2.50 0.047 18. LP ( 3) F 4 / 72. BD*( 1) C 1 - F 2 4.99 0.63 0.051 18. LP ( 3) F 4 / 73. BD*( 1) C 1 - F 3 2.88 0.63 0.039 18. LP ( 3) F 4 / 75. BD*( 1) C 1 - F 5 15.45 0.63 0.089 19. LP ( 1) F 5 / 22. RY*( 1) C 1 3.19 1.82 0.068 19. LP ( 1) F 5 / 23. RY*( 2) C 1 3.19 1.82 0.068 19. LP ( 1) F 5 / 24. RY*( 3) C 1 3.19 1.82 0.068 19. LP ( 1) F 5 / 25. RY*( 4) C 1 1.91 2.43 0.061 20. LP ( 2) F 5 / 22. RY*( 1) C 1 0.77 1.17 0.027 20. LP ( 2) F 5 / 23. RY*( 2) C 1 0.93 1.17 0.030 20. LP ( 2) F 5 / 26. RY*( 5) C 1 1.07 2.50 0.047 20. LP ( 2) F 5 / 72. BD*( 1) C 1 - F 2 12.67 0.63 0.081 20. LP ( 2) F 5 / 73. BD*( 1) C 1 - F 3 10.55 0.63 0.074 21. LP ( 3) F 5 / 24. RY*( 3) C 1 1.13 1.17 0.033 21. LP ( 3) F 5 / 27. RY*( 6) C 1 1.07 2.50 0.047 21. LP ( 3) F 5 / 72. BD*( 1) C 1 - F 2 2.88 0.63 0.039 21. LP ( 3) F 5 / 73. BD*( 1) C 1 - F 3 4.99 0.63 0.051 21. LP ( 3) F 5 / 74. BD*( 1) C 1 - F 4 15.45 0.63 0.089 72. BD*( 1) C 1 - F 2 / 22. RY*( 1) C 1 0.61 0.53 0.059 72. BD*( 1) C 1 - F 2 / 23. RY*( 2) C 1 0.61 0.53 0.059 72. BD*( 1) C 1 - F 2 / 24. RY*( 3) C 1 0.61 0.53 0.059 72. BD*( 1) C 1 - F 2 / 28. RY*( 7) C 1 0.50 1.87 0.108 72. BD*( 1) C 1 - F 2 / 29. RY*( 8) C 1 0.50 1.87 0.108 72. BD*( 1) C 1 - F 2 / 30. RY*( 9) C 1 0.50 1.87 0.108 72. BD*( 1) C 1 - F 2 / 31. RY*( 10) C 1 0.71 3.49 0.177 73. BD*( 1) C 1 - F 3 / 22. RY*( 1) C 1 0.61 0.53 0.059 73. BD*( 1) C 1 - F 3 / 23. RY*( 2) C 1 0.61 0.53 0.059 73. BD*( 1) C 1 - F 3 / 24. RY*( 3) C 1 0.61 0.53 0.059 73. BD*( 1) C 1 - F 3 / 28. RY*( 7) C 1 0.50 1.87 0.108 73. BD*( 1) C 1 - F 3 / 29. RY*( 8) C 1 0.50 1.87 0.108 73. BD*( 1) C 1 - F 3 / 30. RY*( 9) C 1 0.50 1.87 0.108 73. BD*( 1) C 1 - F 3 / 31. RY*( 10) C 1 0.71 3.49 0.177 74. BD*( 1) C 1 - F 4 / 22. RY*( 1) C 1 0.61 0.53 0.059 74. BD*( 1) C 1 - F 4 / 23. RY*( 2) C 1 0.61 0.53 0.059 74. BD*( 1) C 1 - F 4 / 24. RY*( 3) C 1 0.61 0.53 0.059 74. BD*( 1) C 1 - F 4 / 28. RY*( 7) C 1 0.50 1.87 0.108 74. BD*( 1) C 1 - F 4 / 29. RY*( 8) C 1 0.50 1.87 0.108 74. BD*( 1) C 1 - F 4 / 30. RY*( 9) C 1 0.50 1.87 0.108 74. BD*( 1) C 1 - F 4 / 31. RY*( 10) C 1 0.71 3.49 0.177 75. BD*( 1) C 1 - F 5 / 22. RY*( 1) C 1 0.61 0.53 0.059 75. BD*( 1) C 1 - F 5 / 23. RY*( 2) C 1 0.61 0.53 0.059 75. BD*( 1) C 1 - F 5 / 24. RY*( 3) C 1 0.61 0.53 0.059 75. BD*( 1) C 1 - F 5 / 28. RY*( 7) C 1 0.50 1.87 0.108 75. BD*( 1) C 1 - F 5 / 29. RY*( 8) C 1 0.50 1.87 0.108 75. BD*( 1) C 1 - F 5 / 30. RY*( 9) C 1 0.50 1.87 0.108 75. BD*( 1) C 1 - F 5 / 31. RY*( 10) C 1 0.71 3.49 0.177 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CF4) 1. BD ( 1) C 1 - F 2 1.99254 -1.04739 73(g),74(g),75(g) 2. BD ( 1) C 1 - F 3 1.99254 -1.04739 72(g),74(g),75(g) 3. BD ( 1) C 1 - F 4 1.99254 -1.04739 72(g),73(g),75(g) 4. BD ( 1) C 1 - F 5 1.99254 -1.04739 72(g),73(g),74(g) 5. CR ( 1) C 1 1.99997 -10.46996 6. CR ( 1) F 2 1.99992 -24.50443 22(v),23(v),24(v) 7. CR ( 1) F 3 1.99992 -24.50443 22(v),23(v),24(v) 8. CR ( 1) F 4 1.99992 -24.50443 22(v),23(v),24(v) 9. CR ( 1) F 5 1.99992 -24.50443 22(v),23(v),24(v) 10. LP ( 1) F 2 1.98736 -1.10501 22(v),23(v),24(v),25(v) 11. LP ( 2) F 2 1.93509 -0.45148 75(v),74(v),26(v),23(v) 22(v) 12. LP ( 3) F 2 1.93509 -0.45148 73(v),74(v),75(v),24(v) 27(v) 13. LP ( 1) F 3 1.98736 -1.10501 22(v),23(v),24(v),25(v) 14. LP ( 2) F 3 1.93509 -0.45148 74(v),75(v),26(v),23(v) 22(v) 15. LP ( 3) F 3 1.93509 -0.45148 72(v),75(v),74(v),24(v) 27(v) 16. LP ( 1) F 4 1.98736 -1.10501 22(v),23(v),24(v),25(v) 17. LP ( 2) F 4 1.93509 -0.45148 73(v),72(v),26(v),23(v) 22(v) 18. LP ( 3) F 4 1.93509 -0.45148 75(v),72(v),73(v),24(v) 27(v) 19. LP ( 1) F 5 1.98736 -1.10501 22(v),23(v),24(v),25(v) 20. LP ( 2) F 5 1.93509 -0.45148 72(v),73(v),26(v),23(v) 22(v) 21. LP ( 3) F 5 1.93509 -0.45148 74(v),73(v),72(v),24(v) 27(v) 22. RY*( 1) C 1 0.02316 0.71353 23. RY*( 2) C 1 0.02316 0.71353 24. RY*( 3) C 1 0.02316 0.71353 25. RY*( 4) C 1 0.00471 1.32489 26. RY*( 5) C 1 0.00319 2.04719 27. RY*( 6) C 1 0.00319 2.04719 28. RY*( 7) C 1 0.00258 2.05091 29. RY*( 8) C 1 0.00258 2.05091 30. RY*( 9) C 1 0.00258 2.05091 31. RY*( 10) C 1 0.00000 3.67093 32. RY*( 1) F 2 0.00060 2.52622 33. RY*( 2) F 2 0.00025 1.80489 34. RY*( 3) F 2 0.00025 1.80489 35. RY*( 4) F 2 0.00007 1.84333 36. RY*( 5) F 2 0.00007 1.84333 37. RY*( 6) F 2 0.00005 2.26835 38. RY*( 7) F 2 0.00001 1.88307 39. RY*( 8) F 2 0.00001 2.04524 40. RY*( 9) F 2 0.00001 2.67289 41. RY*( 10) F 2 0.00001 1.84141 42. RY*( 1) F 3 0.00060 2.52622 43. RY*( 2) F 3 0.00025 1.80489 44. RY*( 3) F 3 0.00025 1.80489 45. RY*( 4) F 3 0.00007 1.84333 46. RY*( 5) F 3 0.00007 1.84333 47. RY*( 6) F 3 0.00005 2.26835 48. RY*( 7) F 3 0.00001 1.88307 49. RY*( 8) F 3 0.00001 2.04524 50. RY*( 9) F 3 0.00001 2.67289 51. RY*( 10) F 3 0.00001 1.84141 52. RY*( 1) F 4 0.00060 2.52622 53. RY*( 2) F 4 0.00025 1.80489 54. RY*( 3) F 4 0.00025 1.80489 55. RY*( 4) F 4 0.00007 1.84333 56. RY*( 5) F 4 0.00007 1.84333 57. RY*( 6) F 4 0.00005 2.26835 58. RY*( 7) F 4 0.00001 1.88307 59. RY*( 8) F 4 0.00001 2.04524 60. RY*( 9) F 4 0.00001 2.67289 61. RY*( 10) F 4 0.00001 1.84141 62. RY*( 1) F 5 0.00060 2.52622 63. RY*( 2) F 5 0.00025 1.80489 64. RY*( 3) F 5 0.00025 1.80489 65. RY*( 4) F 5 0.00007 1.84333 66. RY*( 5) F 5 0.00007 1.84333 67. RY*( 6) F 5 0.00005 2.26835 68. RY*( 7) F 5 0.00001 1.88307 69. RY*( 8) F 5 0.00001 2.04524 70. RY*( 9) F 5 0.00001 2.67289 71. RY*( 10) F 5 0.00001 1.84141 72. BD*( 1) C 1 - F 2 0.12661 0.17883 73(g),75(g),74(g),31(g) 22(g),23(g),24(g) 73. BD*( 1) C 1 - F 3 0.12661 0.17883 72(g),75(g),74(g),31(g) 22(g),23(g),24(g) 74. BD*( 1) C 1 - F 4 0.12661 0.17883 75(g),73(g),72(g),31(g) 22(g),23(g),24(g) 75. BD*( 1) C 1 - F 5 0.12661 0.17883 74(g),73(g),72(g),31(g) 22(g),23(g),24(g) ------------------------------- Total Lewis 41.39998 ( 98.5714%) Valence non-Lewis 0.50643 ( 1.2058%) Rydberg non-Lewis 0.09359 ( 0.2228%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 9 -0.007187327 -0.010164146 -0.017604966 3 9 -0.007186944 0.020328555 -0.000000002 4 9 0.021561594 -0.000000269 -0.000000002 5 9 -0.007187323 -0.010164141 0.017604970 ------------------------------------------------------------------- Cartesian Forces: Max 0.021561594 RMS 0.011134359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021561594 RMS 0.011525157 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.55021 R2 0.00000 0.55021 R3 0.00000 0.00000 0.55021 R4 0.00000 0.00000 0.00000 0.55021 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.02089 D2 0.00000 0.02089 D3 0.00000 0.00000 0.02089 D4 0.00000 0.00000 0.00000 0.02089 ITU= 0 Eigenvalues --- 0.09138 0.10058 0.14308 0.25000 0.25000 Eigenvalues --- 0.55021 0.55021 0.55021 0.55021 RFO step: Lambda=-3.35928617D-03 EMin= 9.13821555D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02081958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.05D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55113 -0.02156 0.00000 -0.03895 -0.03895 2.51218 R2 2.55113 -0.02156 0.00000 -0.03895 -0.03895 2.51218 R3 2.55113 -0.02156 0.00000 -0.03895 -0.03895 2.51218 R4 2.55113 -0.02156 0.00000 -0.03895 -0.03895 2.51218 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.021562 0.000450 NO RMS Force 0.011525 0.000300 NO Maximum Displacement 0.038950 0.001800 NO RMS Displacement 0.020820 0.001200 NO Predicted change in Energy=-1.689835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962617 -0.607477 0.000000 2 9 0 2.405754 0.019198 1.085441 3 9 0 2.405731 -1.860842 0.000000 4 9 0 0.633228 -0.607460 0.000000 5 9 0 2.405754 0.019197 -1.085441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.329389 0.000000 3 F 1.329389 2.170883 0.000000 4 F 1.329389 2.170883 2.170883 0.000000 5 F 1.329389 2.170883 2.170883 2.170883 0.000000 Stoichiometry CF4 Framework group TD[O(C),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.767523 0.767523 0.767523 3 9 0 -0.767523 -0.767523 0.767523 4 9 0 -0.767523 0.767523 -0.767523 5 9 0 0.767523 -0.767523 -0.767523 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6445253 5.6445253 5.6445253 Standard basis: 6-31G(d,p) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted cartesian basis functions of B3 symmetry. There are 21 symmetry adapted basis functions of A symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of B3 symmetry. 75 basis functions, 140 primitive gaussians, 75 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.4490853214 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 1.14D-03 NBF= 21 18 18 18 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 21 18 18 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\1styearlab\BDallos_01335654_cf4_3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.000000 -0.707107 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=5124311. 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) = -437.476272669 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0068 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 6 0.000000000 0.000000000 0.000000000 2 9 -0.000026131 -0.000036954 -0.000064007 3 9 -0.000026130 0.000073909 0.000000000 4 9 0.000078392 -0.000000001 0.000000000 5 9 -0.000026131 -0.000036954 0.000064007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078392 RMS 0.000040481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078392 RMS 0.000041902 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.72D-03 DEPred=-1.69D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 5.0454D-01 2.3370D-01 Trust test= 1.02D+00 RLast= 7.79D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.55055 R2 0.00034 0.55055 R3 0.00034 0.00034 0.55055 R4 0.00034 0.00034 0.00034 0.55055 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.02089 D2 0.00000 0.02089 D3 0.00000 0.00000 0.02089 D4 0.00000 0.00000 0.00000 0.02089 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09138 0.10058 0.14308 0.25000 0.25000 Eigenvalues --- 0.55021 0.55021 0.55021 0.55156 RFO step: Lambda= 0.00000000D+00 EMin= 9.13821555D-02 Quartic linear search produced a step of 0.00341. Iteration 1 RMS(Cart)= 0.00007099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.54D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51218 -0.00008 -0.00013 0.00000 -0.00013 2.51205 R2 2.51218 -0.00008 -0.00013 0.00000 -0.00013 2.51205 R3 2.51218 -0.00008 -0.00013 0.00000 -0.00013 2.51205 R4 2.51218 -0.00008 -0.00013 0.00000 -0.00013 2.51205 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000133 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-2.218749D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3294 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3294 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3294 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.3294 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962617 -0.607477 0.000000 2 9 0 2.405754 0.019198 1.085441 3 9 0 2.405731 -1.860842 0.000000 4 9 0 0.633228 -0.607460 0.000000 5 9 0 2.405754 0.019197 -1.085441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.329389 0.000000 3 F 1.329389 2.170883 0.000000 4 F 1.329389 2.170883 2.170883 0.000000 5 F 1.329389 2.170883 2.170883 2.170883 0.000000 Stoichiometry CF4 Framework group TD[O(C),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.767523 0.767523 0.767523 3 9 0 -0.767523 -0.767523 0.767523 4 9 0 -0.767523 0.767523 -0.767523 5 9 0 0.767523 -0.767523 -0.767523 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6445253 5.6445253 5.6445253 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.75704 -24.75704 -24.75704 -24.75704 -10.52436 Alpha occ. eigenvalues -- -1.36790 -1.25478 -1.25478 -1.25478 -0.72560 Alpha occ. eigenvalues -- -0.63212 -0.63212 -0.63212 -0.49653 -0.49653 Alpha occ. eigenvalues -- -0.47182 -0.47182 -0.47182 -0.42856 -0.42856 Alpha occ. eigenvalues -- -0.42856 Alpha virt. eigenvalues -- 0.17888 0.18752 0.18752 0.18752 0.47023 Alpha virt. eigenvalues -- 0.47023 0.47023 0.48276 0.99555 0.99555 Alpha virt. eigenvalues -- 1.03900 1.03900 1.03900 1.12193 1.29862 Alpha virt. eigenvalues -- 1.29862 1.29862 1.31878 1.31878 1.36741 Alpha virt. eigenvalues -- 1.36741 1.36741 1.54364 1.54364 1.54364 Alpha virt. eigenvalues -- 1.80186 1.80186 1.80186 1.82204 1.82204 Alpha virt. eigenvalues -- 1.92325 1.92325 1.92325 1.94162 1.94162 Alpha virt. eigenvalues -- 1.94162 2.03260 2.03260 2.03260 2.27691 Alpha virt. eigenvalues -- 2.54108 2.54108 2.54108 2.78341 2.78341 Alpha virt. eigenvalues -- 2.97976 3.02330 3.02330 3.02330 4.27450 Alpha virt. eigenvalues -- 4.27450 4.27450 4.32933 5.77549 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -24.75704 -24.75704 -24.75704 -24.75704 -10.52436 1 1 C 1S 0.00005 0.00000 0.00000 0.00000 0.99321 2 2S 0.00067 0.00000 0.00000 0.00000 0.04515 3 2PX 0.00000 0.00000 0.00000 0.00078 0.00000 4 2PY 0.00000 0.00078 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00078 0.00000 0.00000 6 3S -0.00095 0.00000 0.00000 0.00000 -0.00349 7 3PX 0.00000 0.00000 0.00000 -0.00053 0.00000 8 3PY 0.00000 -0.00053 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00053 0.00000 0.00000 10 4XX 0.00051 0.00000 0.00000 0.00000 -0.00780 11 4YY 0.00051 0.00000 0.00000 0.00000 -0.00780 12 4ZZ 0.00051 0.00000 0.00000 0.00000 -0.00780 13 4XY 0.00000 0.00000 0.00027 0.00000 0.00000 14 4XZ 0.00000 0.00027 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 16 2 F 1S 0.49652 0.49649 0.49649 0.49649 -0.00003 17 2S 0.01006 0.00979 0.00979 0.00979 0.00025 18 2PX -0.00024 -0.00023 -0.00023 -0.00023 -0.00006 19 2PY -0.00024 -0.00023 -0.00023 -0.00023 -0.00006 20 2PZ -0.00024 -0.00023 -0.00023 -0.00023 -0.00006 21 3S 0.00706 0.00764 0.00764 0.00764 -0.00082 22 3PX 0.00029 0.00011 0.00011 0.00005 0.00082 23 3PY 0.00029 0.00005 0.00011 0.00011 0.00082 24 3PZ 0.00029 0.00011 0.00005 0.00011 0.00082 25 4XX -0.00404 -0.00410 -0.00410 -0.00403 -0.00005 26 4YY -0.00404 -0.00403 -0.00410 -0.00410 -0.00005 27 4ZZ -0.00404 -0.00410 -0.00403 -0.00410 -0.00005 28 4XY -0.00017 -0.00004 -0.00014 -0.00004 -0.00033 29 4XZ -0.00017 -0.00014 -0.00004 -0.00004 -0.00033 30 4YZ -0.00017 -0.00004 -0.00004 -0.00014 -0.00033 31 3 F 1S 0.49652 -0.49649 0.49649 -0.49649 -0.00003 32 2S 0.01006 -0.00979 0.00979 -0.00979 0.00025 33 2PX 0.00024 -0.00023 0.00023 -0.00023 0.00006 34 2PY 0.00024 -0.00023 0.00023 -0.00023 0.00006 35 2PZ -0.00024 0.00023 -0.00023 0.00023 -0.00006 36 3S 0.00706 -0.00764 0.00764 -0.00764 -0.00082 37 3PX -0.00029 0.00011 -0.00011 0.00005 -0.00082 38 3PY -0.00029 0.00005 -0.00011 0.00011 -0.00082 39 3PZ 0.00029 -0.00011 0.00005 -0.00011 0.00082 40 4XX -0.00404 0.00410 -0.00410 0.00403 -0.00005 41 4YY -0.00404 0.00403 -0.00410 0.00410 -0.00005 42 4ZZ -0.00404 0.00410 -0.00403 0.00410 -0.00005 43 4XY -0.00017 0.00004 -0.00014 0.00004 -0.00033 44 4XZ 0.00017 -0.00014 0.00004 -0.00004 0.00033 45 4YZ 0.00017 -0.00004 0.00004 -0.00014 0.00033 46 4 F 1S 0.49652 0.49649 -0.49649 -0.49649 -0.00003 47 2S 0.01006 0.00979 -0.00979 -0.00979 0.00025 48 2PX 0.00024 0.00023 -0.00023 -0.00023 0.00006 49 2PY -0.00024 -0.00023 0.00023 0.00023 -0.00006 50 2PZ 0.00024 0.00023 -0.00023 -0.00023 0.00006 51 3S 0.00706 0.00764 -0.00764 -0.00764 -0.00082 52 3PX -0.00029 -0.00011 0.00011 0.00005 -0.00082 53 3PY 0.00029 0.00005 -0.00011 -0.00011 0.00082 54 3PZ -0.00029 -0.00011 0.00005 0.00011 -0.00082 55 4XX -0.00404 -0.00410 0.00410 0.00403 -0.00005 56 4YY -0.00404 -0.00403 0.00410 0.00410 -0.00005 57 4ZZ -0.00404 -0.00410 0.00403 0.00410 -0.00005 58 4XY 0.00017 0.00004 -0.00014 -0.00004 0.00033 59 4XZ -0.00017 -0.00014 0.00004 0.00004 -0.00033 60 4YZ 0.00017 0.00004 -0.00004 -0.00014 0.00033 61 5 F 1S 0.49652 -0.49649 -0.49649 0.49649 -0.00003 62 2S 0.01006 -0.00979 -0.00979 0.00979 0.00025 63 2PX -0.00024 0.00023 0.00023 -0.00023 -0.00006 64 2PY 0.00024 -0.00023 -0.00023 0.00023 0.00006 65 2PZ 0.00024 -0.00023 -0.00023 0.00023 0.00006 66 3S 0.00706 -0.00764 -0.00764 0.00764 -0.00082 67 3PX 0.00029 -0.00011 -0.00011 0.00005 0.00082 68 3PY -0.00029 0.00005 0.00011 -0.00011 -0.00082 69 3PZ -0.00029 0.00011 0.00005 -0.00011 -0.00082 70 4XX -0.00404 0.00410 0.00410 -0.00403 -0.00005 71 4YY -0.00404 0.00403 0.00410 -0.00410 -0.00005 72 4ZZ -0.00404 0.00410 0.00403 -0.00410 -0.00005 73 4XY 0.00017 -0.00004 -0.00014 0.00004 0.00033 74 4XZ 0.00017 -0.00014 -0.00004 0.00004 0.00033 75 4YZ -0.00017 0.00004 0.00004 -0.00014 -0.00033 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.36790 -1.25478 -1.25478 -1.25478 -0.72560 1 1 C 1S -0.11602 0.00000 0.00000 0.00000 -0.14376 2 2S 0.23513 0.00000 0.00000 0.00000 0.37819 3 2PX 0.00000 0.16621 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.16621 0.00000 5 2PZ 0.00000 0.00000 0.16621 0.00000 0.00000 6 3S -0.01753 0.00000 0.00000 0.00000 0.07086 7 3PX 0.00000 0.00072 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00072 0.00000 9 3PZ 0.00000 0.00000 0.00072 0.00000 0.00000 10 4XX -0.00910 0.00000 0.00000 0.00000 -0.01242 11 4YY -0.00910 0.00000 0.00000 0.00000 -0.01242 12 4ZZ -0.00910 0.00000 0.00000 0.00000 -0.01242 13 4XY 0.00000 0.00000 0.03158 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.03158 0.00000 15 4YZ 0.00000 0.03158 0.00000 0.00000 0.00000 16 2 F 1S -0.10038 -0.11356 -0.11356 -0.11356 0.06151 17 2S 0.21467 0.25731 0.25731 0.25731 -0.14078 18 2PX -0.03910 -0.01860 -0.03289 -0.03289 -0.13031 19 2PY -0.03910 -0.03289 -0.03289 -0.01860 -0.13031 20 2PZ -0.03910 -0.03289 -0.01860 -0.03289 -0.13031 21 3S 0.22447 0.23173 0.23173 0.23173 -0.17474 22 3PX -0.02729 -0.00611 -0.01463 -0.01463 -0.08241 23 3PY -0.02729 -0.01463 -0.01463 -0.00611 -0.08241 24 3PZ -0.02729 -0.01463 -0.00611 -0.01463 -0.08241 25 4XX 0.00504 0.00592 0.00790 0.00790 0.00201 26 4YY 0.00504 0.00790 0.00790 0.00592 0.00201 27 4ZZ 0.00504 0.00790 0.00592 0.00790 0.00201 28 4XY 0.00729 0.00233 0.00339 0.00233 0.00891 29 4XZ 0.00729 0.00233 0.00233 0.00339 0.00891 30 4YZ 0.00729 0.00339 0.00233 0.00233 0.00891 31 3 F 1S -0.10038 0.11356 -0.11356 0.11356 0.06151 32 2S 0.21467 -0.25731 0.25731 -0.25731 -0.14078 33 2PX 0.03910 -0.01860 0.03289 -0.03289 0.13031 34 2PY 0.03910 -0.03289 0.03289 -0.01860 0.13031 35 2PZ -0.03910 0.03289 -0.01860 0.03289 -0.13031 36 3S 0.22447 -0.23173 0.23173 -0.23173 -0.17474 37 3PX 0.02729 -0.00611 0.01463 -0.01463 0.08241 38 3PY 0.02729 -0.01463 0.01463 -0.00611 0.08241 39 3PZ -0.02729 0.01463 -0.00611 0.01463 -0.08241 40 4XX 0.00504 -0.00592 0.00790 -0.00790 0.00201 41 4YY 0.00504 -0.00790 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4XX -0.00047 0.00435 0.00000 0.00000 0.00000 56 4YY -0.00047 0.00435 0.00000 0.00000 0.00000 57 4ZZ -0.00047 0.00435 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00003 -0.00038 -0.00038 0.00000 67 3PX 0.00001 -0.00024 -0.00036 -0.00141 0.00000 68 3PY 0.00001 -0.00024 -0.00141 -0.00036 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 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0.00008 0.00008 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 56 57 58 59 60 56 4YY 0.00177 57 4ZZ 0.00010 0.00177 58 4XY 0.00000 0.00000 0.00081 59 4XZ 0.00000 0.00000 0.00000 0.00081 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 61 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00007 0.00006 -0.00009 0.00000 0.00000 67 3PX 0.00003 0.00004 0.00008 0.00000 0.00000 68 3PY 0.00009 0.00004 0.00008 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00006 0.00006 70 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 F 1S 2.08547 62 2S -0.05181 0.55880 63 2PX 0.00000 0.00000 0.80388 64 2PY 0.00000 0.00000 0.00000 0.80388 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.80388 66 3S -0.03948 0.43432 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.26110 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.26110 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.26110 70 4XX -0.00047 0.00435 0.00000 0.00000 0.00000 71 4YY -0.00047 0.00435 0.00000 0.00000 0.00000 72 4ZZ -0.00047 0.00435 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.64258 67 3PX 0.00000 0.34247 68 3PY 0.00000 0.00000 0.34247 69 3PZ 0.00000 0.00000 0.00000 0.34247 70 4XX 0.00334 0.00000 0.00000 0.00000 0.00177 71 4YY 0.00334 0.00000 0.00000 0.00000 0.00010 72 4ZZ 0.00334 0.00000 0.00000 0.00000 0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00177 72 4ZZ 0.00010 0.00177 73 4XY 0.00000 0.00000 0.00081 74 4XZ 0.00000 0.00000 0.00000 0.00081 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 Gross orbital populations: 1 1 1 C 1S 1.99163 2 2S 0.71755 3 2PX 0.59142 4 2PY 0.59142 5 2PZ 0.59142 6 3S 0.00675 7 3PX 0.13778 8 3PY 0.13778 9 3PZ 0.13778 10 4XX -0.00143 11 4YY -0.00143 12 4ZZ -0.00143 13 4XY 0.05027 14 4XZ 0.05027 15 4YZ 0.05027 16 2 F 1S 1.99325 17 2S 0.95478 18 2PX 1.10548 19 2PY 1.10548 20 2PZ 1.10548 21 3S 0.95425 22 3PX 0.65313 23 3PY 0.65313 24 3PZ 0.65313 25 4XX 0.01564 26 4YY 0.01564 27 4ZZ 0.01564 28 4XY 0.00415 29 4XZ 0.00415 30 4YZ 0.00415 31 3 F 1S 1.99325 32 2S 0.95478 33 2PX 1.10548 34 2PY 1.10548 35 2PZ 1.10548 36 3S 0.95425 37 3PX 0.65313 38 3PY 0.65313 39 3PZ 0.65313 40 4XX 0.01564 41 4YY 0.01564 42 4ZZ 0.01564 43 4XY 0.00415 44 4XZ 0.00415 45 4YZ 0.00415 46 4 F 1S 1.99325 47 2S 0.95478 48 2PX 1.10548 49 2PY 1.10548 50 2PZ 1.10548 51 3S 0.95425 52 3PX 0.65313 53 3PY 0.65313 54 3PZ 0.65313 55 4XX 0.01564 56 4YY 0.01564 57 4ZZ 0.01564 58 4XY 0.00415 59 4XZ 0.00415 60 4YZ 0.00415 61 5 F 1S 1.99325 62 2S 0.95478 63 2PX 1.10548 64 2PY 1.10548 65 2PZ 1.10548 66 3S 0.95425 67 3PX 0.65313 68 3PY 0.65313 69 3PZ 0.65313 70 4XX 0.01564 71 4YY 0.01564 72 4ZZ 0.01564 73 4XY 0.00415 74 4XZ 0.00415 75 4YZ 0.00415 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 3.759827 0.322557 0.322557 0.322557 0.322557 2 F 0.322557 9.030234 -0.038435 -0.038435 -0.038435 3 F 0.322557 -0.038435 9.030234 -0.038435 -0.038435 4 F 0.322557 -0.038435 -0.038435 9.030234 -0.038435 5 F 0.322557 -0.038435 -0.038435 -0.038435 9.030234 Mulliken charges: 1 1 C 0.949946 2 F -0.237486 3 F -0.237486 4 F -0.237486 5 F -0.237486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.949946 2 F -0.237486 3 F -0.237486 4 F -0.237486 5 F -0.237486 Electronic spatial extent (au): = 282.0920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6115 YY= -24.6115 ZZ= -24.6115 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.8448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.2141 YYYY= -79.2141 ZZZZ= -79.2141 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -26.2590 XXZZ= -26.2590 YYZZ= -26.2590 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.044490853214D+02 E-N=-1.448964979088D+03 KE= 4.345231714156D+02 Symmetry A KE= 1.312160555791D+02 Symmetry B1 KE= 1.011023719455D+02 Symmetry B2 KE= 1.011023719455D+02 Symmetry B3 KE= 1.011023719455D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.757037 37.082448 2 (T2)--O -24.757037 37.082291 3 (T2)--O -24.757037 37.082291 4 (T2)--O -24.757037 37.082291 5 (A1)--O -10.524357 15.901159 6 (A1)--O -1.367905 3.183176 7 (T2)--O -1.254777 3.803347 8 (T2)--O -1.254777 3.803347 9 (T2)--O -1.254777 3.803347 10 (A1)--O -0.725596 3.278552 11 (T2)--O -0.632125 2.824803 12 (T2)--O -0.632125 2.824803 13 (T2)--O -0.632125 2.824803 14 (E)--O -0.496533 3.081346 15 (E)--O -0.496533 3.081346 16 (T2)--O -0.471819 3.289356 17 (T2)--O -0.471819 3.289356 18 (T2)--O -0.471819 3.289356 19 (T1)--O -0.428564 3.551389 20 (T1)--O -0.428564 3.551389 21 (T1)--O -0.428564 3.551389 22 (A1)--V 0.178877 4.549527 23 (T2)--V 0.187524 3.591441 24 (T2)--V 0.187524 3.591441 25 (T2)--V 0.187524 3.591441 26 (T2)--V 0.470229 2.106358 27 (T2)--V 0.470229 2.106358 28 (T2)--V 0.470229 2.106358 29 (A1)--V 0.482758 2.216250 30 (E)--V 0.995549 4.403520 31 (E)--V 0.995549 4.403520 32 (T2)--V 1.039001 3.429586 33 (T2)--V 1.039001 3.429586 34 (T2)--V 1.039001 3.429586 35 (A1)--V 1.121933 3.781456 36 (T1)--V 1.298620 4.413545 37 (T1)--V 1.298620 4.413545 38 (T1)--V 1.298620 4.413545 39 (E)--V 1.318779 2.678947 40 (E)--V 1.318779 2.678947 41 (T2)--V 1.367407 3.620720 42 (T2)--V 1.367407 3.620720 43 (T2)--V 1.367407 3.620720 44 (T2)--V 1.543642 3.215995 45 (T2)--V 1.543642 3.215995 46 (T2)--V 1.543642 3.215995 47 (T1)--V 1.801863 2.855502 48 (T1)--V 1.801863 2.855502 49 (T1)--V 1.801863 2.855502 50 (E)--V 1.822037 2.909028 51 (E)--V 1.822037 2.909028 52 (T2)--V 1.923246 3.345485 53 (T2)--V 1.923246 3.345485 54 (T2)--V 1.923246 3.345485 55 (T2)--V 1.941616 4.525136 56 (T2)--V 1.941616 4.525136 57 (T2)--V 1.941616 4.525136 58 (T1)--V 2.032602 3.441560 59 (T1)--V 2.032602 3.441560 60 (T1)--V 2.032602 3.441560 61 (A1)--V 2.276911 3.918404 62 (T2)--V 2.541078 4.925307 63 (T2)--V 2.541078 4.925307 64 (T2)--V 2.541078 4.925307 65 (E)--V 2.783408 4.166003 66 (E)--V 2.783408 4.166003 67 (A1)--V 2.979758 6.657901 68 (T2)--V 3.023297 5.248459 69 (T2)--V 3.023297 5.248459 70 (T2)--V 3.023297 5.248459 71 (T2)--V 4.274504 12.031196 72 (T2)--V 4.274504 12.031196 73 (T2)--V 4.274504 12.031196 74 (A1)--V 4.329331 10.039508 75 (A1)--V 5.775490 15.113841 Total kinetic energy from orbitals= 4.345231714156D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 17259 in NPA, 22765 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99997 -10.45825 2 C 1 S Val( 2S) 0.70984 -0.27373 3 C 1 S Ryd( 3S) 0.00500 1.36948 4 C 1 S Ryd( 4S) 0.00000 3.71027 5 C 1 px Val( 2p) 0.59980 -0.13707 6 C 1 px Ryd( 3p) 0.01961 0.54891 7 C 1 py Val( 2p) 0.59980 -0.13707 8 C 1 py Ryd( 3p) 0.01961 0.54891 9 C 1 pz Val( 2p) 0.59980 -0.13707 10 C 1 pz Ryd( 3p) 0.01961 0.54891 11 C 1 dxy Ryd( 3d) 0.00436 2.25340 12 C 1 dxz Ryd( 3d) 0.00436 2.25340 13 C 1 dyz Ryd( 3d) 0.00436 2.25340 14 C 1 dx2y2 Ryd( 3d) 0.00345 2.07870 15 C 1 dz2 Ryd( 3d) 0.00345 2.07870 16 F 2 S Cor( 1S) 1.99992 -24.49802 17 F 2 S Val( 2S) 1.85099 -1.32549 18 F 2 S Ryd( 3S) 0.00064 1.86246 19 F 2 S Ryd( 4S) 0.00032 3.02407 20 F 2 px Val( 2p) 1.83039 -0.45926 21 F 2 px Ryd( 3p) 0.00018 1.85419 22 F 2 py Val( 2p) 1.83039 -0.45926 23 F 2 py Ryd( 3p) 0.00018 1.85419 24 F 2 pz Val( 2p) 1.83039 -0.45926 25 F 2 pz Ryd( 3p) 0.00018 1.85419 26 F 2 dxy Ryd( 3d) 0.00156 2.09644 27 F 2 dxz Ryd( 3d) 0.00156 2.09644 28 F 2 dyz Ryd( 3d) 0.00156 2.09644 29 F 2 dx2y2 Ryd( 3d) 0.00174 1.95851 30 F 2 dz2 Ryd( 3d) 0.00174 1.95851 31 F 3 S Cor( 1S) 1.99992 -24.49802 32 F 3 S Val( 2S) 1.85099 -1.32549 33 F 3 S Ryd( 3S) 0.00064 1.86246 34 F 3 S Ryd( 4S) 0.00032 3.02407 35 F 3 px Val( 2p) 1.83039 -0.45926 36 F 3 px Ryd( 3p) 0.00018 1.85419 37 F 3 py Val( 2p) 1.83039 -0.45926 38 F 3 py Ryd( 3p) 0.00018 1.85419 39 F 3 pz Val( 2p) 1.83039 -0.45926 40 F 3 pz Ryd( 3p) 0.00018 1.85419 41 F 3 dxy Ryd( 3d) 0.00156 2.09644 42 F 3 dxz Ryd( 3d) 0.00156 2.09644 43 F 3 dyz Ryd( 3d) 0.00156 2.09644 44 F 3 dx2y2 Ryd( 3d) 0.00174 1.95851 45 F 3 dz2 Ryd( 3d) 0.00174 1.95851 46 F 4 S Cor( 1S) 1.99992 -24.49802 47 F 4 S Val( 2S) 1.85099 -1.32549 48 F 4 S Ryd( 3S) 0.00064 1.86246 49 F 4 S Ryd( 4S) 0.00032 3.02407 50 F 4 px Val( 2p) 1.83039 -0.45926 51 F 4 px Ryd( 3p) 0.00018 1.85419 52 F 4 py Val( 2p) 1.83039 -0.45926 53 F 4 py Ryd( 3p) 0.00018 1.85419 54 F 4 pz Val( 2p) 1.83039 -0.45926 55 F 4 pz Ryd( 3p) 0.00018 1.85419 56 F 4 dxy Ryd( 3d) 0.00156 2.09644 57 F 4 dxz Ryd( 3d) 0.00156 2.09644 58 F 4 dyz Ryd( 3d) 0.00156 2.09644 59 F 4 dx2y2 Ryd( 3d) 0.00174 1.95851 60 F 4 dz2 Ryd( 3d) 0.00174 1.95851 61 F 5 S Cor( 1S) 1.99992 -24.49802 62 F 5 S Val( 2S) 1.85099 -1.32549 63 F 5 S Ryd( 3S) 0.00064 1.86246 64 F 5 S Ryd( 4S) 0.00032 3.02407 65 F 5 px Val( 2p) 1.83039 -0.45926 66 F 5 px Ryd( 3p) 0.00018 1.85419 67 F 5 py Val( 2p) 1.83039 -0.45926 68 F 5 py Ryd( 3p) 0.00018 1.85419 69 F 5 pz Val( 2p) 1.83039 -0.45926 70 F 5 pz Ryd( 3p) 0.00018 1.85419 71 F 5 dxy Ryd( 3d) 0.00156 2.09644 72 F 5 dxz Ryd( 3d) 0.00156 2.09644 73 F 5 dyz Ryd( 3d) 0.00156 2.09644 74 F 5 dx2y2 Ryd( 3d) 0.00174 1.95851 75 F 5 dz2 Ryd( 3d) 0.00174 1.95851 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.40698 1.99997 2.50923 0.08382 4.59302 F 2 -0.35174 1.99992 7.34215 0.00967 9.35174 F 3 -0.35174 1.99992 7.34215 0.00967 9.35174 F 4 -0.35174 1.99992 7.34215 0.00967 9.35174 F 5 -0.35174 1.99992 7.34215 0.00967 9.35174 ======================================================================= * Total * 0.00000 9.99965 31.87785 0.12250 42.00000 Natural Population -------------------------------------------------------- Core 9.99965 ( 99.9965% of 10) Valence 31.87785 ( 99.6183% of 32) Natural Minimal Basis 41.87750 ( 99.7083% of 42) Natural Rydberg Basis 0.12250 ( 0.2917% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.71)2p( 1.80)3p( 0.06)3d( 0.02) F 2 [core]2S( 1.85)2p( 5.49)3d( 0.01) F 3 [core]2S( 1.85)2p( 5.49)3d( 0.01) F 4 [core]2S( 1.85)2p( 5.49)3d( 0.01) F 5 [core]2S( 1.85)2p( 5.49)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 41.39809 0.60191 5 4 0 12 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99965 ( 99.996% of 10) Valence Lewis 31.39844 ( 98.120% of 32) ================== ============================ Total Lewis 41.39809 ( 98.567% of 42) ----------------------------------------------------- Valence non-Lewis 0.50479 ( 1.202% of 42) Rydberg non-Lewis 0.09713 ( 0.231% of 42) ================== ============================ Total non-Lewis 0.60191 ( 1.433% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99380) BD ( 1) C 1 - F 2 ( 26.72%) 0.5170* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 0.4979 0.0303 0.4979 0.0303 0.4979 0.0303 0.0344 0.0344 0.0344 0.0000 0.0000 ( 73.28%) 0.8560* F 2 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 -0.4906 0.0001 -0.4906 0.0001 -0.4906 0.0001 0.0243 0.0243 0.0243 0.0000 0.0000 2. (1.99380) BD ( 1) C 1 - F 3 ( 26.72%) 0.5170* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 -0.4979 -0.0303 -0.4979 -0.0303 0.4979 0.0303 0.0344 -0.0344 -0.0344 0.0000 0.0000 ( 73.28%) 0.8560* F 3 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 0.4906 -0.0001 0.4906 -0.0001 -0.4906 0.0001 0.0243 -0.0243 -0.0243 0.0000 0.0000 3. (1.99380) BD ( 1) C 1 - F 4 ( 26.72%) 0.5170* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 -0.4979 -0.0303 0.4979 0.0303 -0.4979 -0.0303 -0.0344 0.0344 -0.0344 0.0000 0.0000 ( 73.28%) 0.8560* F 4 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 0.4906 -0.0001 -0.4906 0.0001 0.4906 -0.0001 -0.0243 0.0243 -0.0243 0.0000 0.0000 4. (1.99380) BD ( 1) C 1 - F 5 ( 26.72%) 0.5170* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 0.4979 0.0303 -0.4979 -0.0303 -0.4979 -0.0303 -0.0344 -0.0344 0.0344 0.0000 0.0000 ( 73.28%) 0.8560* F 5 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 -0.4906 0.0001 0.4906 -0.0001 0.4906 -0.0001 -0.0243 -0.0243 0.0243 0.0000 0.0000 5. (1.99997) CR ( 1) C 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 6. (1.99992) CR ( 1) F 2 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99992) CR ( 1) F 3 s(100.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99992) CR ( 1) F 4 s(100.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99992) CR ( 1) F 5 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.98722) LP ( 1) F 2 s( 72.39%)p 0.38( 27.59%)d 0.00( 0.01%) -0.0002 0.8508 -0.0080 -0.0016 0.3033 0.0017 0.3033 0.0017 0.3033 0.0017 -0.0068 -0.0068 -0.0068 0.0000 0.0000 11. (1.93430) LP ( 2) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.6701 0.0006 0.7383 -0.0006 -0.0682 0.0001 -0.0013 0.0140 -0.0127 0.0292 0.0024 12. (1.93430) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.4656 0.0004 -0.3475 0.0003 0.8131 -0.0007 0.0155 -0.0066 -0.0089 0.0024 -0.0292 13. (1.98722) LP ( 1) F 3 s( 72.39%)p 0.38( 27.59%)d 0.00( 0.01%) -0.0002 0.8508 -0.0080 -0.0016 -0.3033 -0.0017 -0.3033 -0.0017 0.3033 0.0017 -0.0068 0.0068 0.0068 0.0000 0.0000 14. (1.93430) LP ( 2) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.6701 0.0006 0.7383 -0.0006 0.0682 -0.0001 0.0013 0.0140 -0.0127 -0.0292 -0.0024 15. (1.93430) LP ( 3) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.4656 -0.0004 0.3475 -0.0003 0.8131 -0.0007 0.0155 0.0066 0.0089 0.0024 -0.0292 16. (1.98722) LP ( 1) F 4 s( 72.39%)p 0.38( 27.59%)d 0.00( 0.01%) -0.0002 0.8508 -0.0080 -0.0016 -0.3033 -0.0017 0.3033 0.0017 -0.3033 -0.0017 0.0068 -0.0068 0.0068 0.0000 0.0000 17. (1.93430) LP ( 2) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.6701 -0.0006 0.7383 -0.0006 0.0682 -0.0001 0.0013 0.0140 0.0127 0.0292 0.0024 18. (1.93430) LP ( 3) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.4656 0.0004 0.3475 -0.0003 0.8131 -0.0007 0.0155 0.0066 -0.0089 -0.0024 0.0292 19. (1.98722) LP ( 1) F 5 s( 72.39%)p 0.38( 27.59%)d 0.00( 0.01%) -0.0002 0.8508 -0.0080 -0.0016 0.3033 0.0017 -0.3033 -0.0017 -0.3033 -0.0017 0.0068 0.0068 -0.0068 0.0000 0.0000 20. (1.93430) LP ( 2) F 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.6701 -0.0006 0.7383 -0.0006 -0.0682 0.0001 -0.0013 0.0140 0.0127 -0.0292 -0.0024 21. (1.93430) LP ( 3) F 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.4656 -0.0004 -0.3475 0.0003 0.8131 -0.0007 0.0155 -0.0066 0.0089 -0.0024 0.0292 22. (0.02393) RY*( 1) C 1 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 -0.0795 0.9442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3198 0.0000 0.0000 23. (0.02393) RY*( 2) C 1 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0795 0.9442 0.0000 0.0000 0.0000 0.3198 0.0000 0.0000 0.0000 24. (0.02393) RY*( 3) C 1 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0795 0.9442 0.3198 0.0000 0.0000 0.0000 0.0000 25. (0.00501) RY*( 4) C 1 s(100.00%) 0.0000 -0.0051 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 26. (0.00345) RY*( 5) C 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 1.0000 0.0000 27. (0.00345) RY*( 6) C 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 28. (0.00272) RY*( 7) C 1 s( 0.00%)p 1.00( 10.70%)d 8.35( 89.30%) 0.0000 0.0000 0.0000 0.0000 -0.0455 -0.3239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 0.0000 0.0000 29. (0.00272) RY*( 8) C 1 s( 0.00%)p 1.00( 10.70%)d 8.35( 89.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0455 -0.3239 0.9450 0.0000 0.0000 0.0000 0.0000 30. (0.00272) RY*( 9) C 1 s( 0.00%)p 1.00( 10.70%)d 8.35( 89.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0455 -0.3239 0.0000 0.0000 0.0000 0.9450 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) C 1 s(100.00%) 32. (0.00063) RY*( 1) F 2 s( 53.77%)p 0.68( 36.39%)d 0.18( 9.84%) 0.0000 -0.0012 -0.3001 0.6690 0.0057 -0.3482 0.0057 -0.3482 0.0057 -0.3482 0.1811 0.1811 0.1811 0.0000 0.0000 33. (0.00023) RY*( 2) F 2 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 0.0138 -0.5433 -0.0137 0.5404 -0.0001 0.0029 0.0021 0.3878 -0.3899 0.3316 -0.0015 34. (0.00023) RY*( 3) F 2 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 0.0079 -0.3103 0.0080 -0.3154 -0.0159 0.6257 0.4490 -0.2263 -0.2227 -0.0015 -0.3316 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 36. (0.00007) RY*( 5) F 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 37. (0.00005) RY*( 6) F 2 s( 42.80%)p 1.02( 43.62%)d 0.32( 13.58%) 38. (0.00001) RY*( 7) F 2 s( 9.58%)p 2.99( 28.66%)d 6.45( 61.76%) 39. (0.00001) RY*( 8) F 2 s( 9.72%)p 2.55( 24.74%)d 6.74( 65.54%) 40. (0.00000) RY*( 9) F 2 s( 77.40%)p 0.23( 17.47%)d 0.07( 5.14%) 41. (0.00001) RY*(10) F 2 s( 6.71%)p 4.77( 32.01%)d 9.14( 61.29%) 42. (0.00063) RY*( 1) F 3 s( 53.77%)p 0.68( 36.39%)d 0.18( 9.84%) 0.0000 -0.0012 -0.3001 0.6690 -0.0057 0.3482 -0.0057 0.3482 0.0057 -0.3482 0.1811 -0.1811 -0.1811 0.0000 0.0000 43. (0.00023) RY*( 2) F 3 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 0.0138 -0.5433 -0.0137 0.5404 0.0001 -0.0029 -0.0021 0.3878 -0.3899 -0.3316 0.0015 44. (0.00023) RY*( 3) F 3 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.3103 -0.0080 0.3154 -0.0159 0.6257 0.4490 0.2263 0.2227 -0.0015 -0.3316 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 46. (0.00007) RY*( 5) F 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 47. (0.00005) RY*( 6) F 3 s( 42.80%)p 1.02( 43.62%)d 0.32( 13.58%) 48. (0.00001) RY*( 7) F 3 s( 9.58%)p 2.99( 28.66%)d 6.45( 61.76%) 49. (0.00001) RY*( 8) F 3 s( 9.72%)p 2.55( 24.74%)d 6.74( 65.54%) 50. (0.00000) RY*( 9) F 3 s( 77.40%)p 0.23( 17.47%)d 0.07( 5.14%) 51. (0.00001) RY*(10) F 3 s( 6.71%)p 4.77( 32.01%)d 9.14( 61.29%) 52. (0.00063) RY*( 1) F 4 s( 53.77%)p 0.68( 36.39%)d 0.18( 9.84%) 0.0000 -0.0012 -0.3001 0.6690 -0.0057 0.3482 0.0057 -0.3482 -0.0057 0.3482 -0.1811 0.1811 -0.1811 0.0000 0.0000 53. (0.00023) RY*( 2) F 4 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 -0.0138 0.5433 -0.0137 0.5404 0.0001 -0.0029 -0.0021 0.3878 0.3899 0.3316 -0.0015 54. (0.00023) RY*( 3) F 4 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 0.0079 -0.3103 -0.0080 0.3154 -0.0159 0.6257 0.4490 0.2263 -0.2227 0.0015 0.3316 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 56. (0.00007) RY*( 5) F 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 57. (0.00005) RY*( 6) F 4 s( 42.80%)p 1.02( 43.62%)d 0.32( 13.58%) 58. (0.00001) RY*( 7) F 4 s( 9.58%)p 2.99( 28.66%)d 6.45( 61.76%) 59. (0.00001) RY*( 8) F 4 s( 9.72%)p 2.55( 24.74%)d 6.74( 65.54%) 60. (0.00000) RY*( 9) F 4 s( 77.40%)p 0.23( 17.47%)d 0.07( 5.14%) 61. (0.00001) RY*(10) F 4 s( 6.71%)p 4.77( 32.01%)d 9.14( 61.29%) 62. (0.00063) RY*( 1) F 5 s( 53.77%)p 0.68( 36.39%)d 0.18( 9.84%) 0.0000 -0.0012 -0.3001 0.6690 0.0057 -0.3482 -0.0057 0.3482 -0.0057 0.3482 -0.1811 -0.1811 0.1811 0.0000 0.0000 63. (0.00023) RY*( 2) F 5 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 -0.0138 0.5433 -0.0137 0.5404 -0.0001 0.0029 0.0021 0.3878 0.3899 -0.3316 0.0015 64. (0.00023) RY*( 3) F 5 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.3103 0.0080 -0.3154 -0.0159 0.6257 0.4490 -0.2263 0.2227 0.0015 0.3316 65. (0.00007) RY*( 4) F 5 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 66. (0.00007) RY*( 5) F 5 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 67. (0.00005) RY*( 6) F 5 s( 42.80%)p 1.02( 43.62%)d 0.32( 13.58%) 68. (0.00001) RY*( 7) F 5 s( 9.58%)p 2.99( 28.66%)d 6.45( 61.76%) 69. (0.00001) RY*( 8) F 5 s( 9.72%)p 2.55( 24.74%)d 6.74( 65.54%) 70. (0.00000) RY*( 9) F 5 s( 77.40%)p 0.23( 17.47%)d 0.07( 5.14%) 71. (0.00001) RY*(10) F 5 s( 6.71%)p 4.77( 32.01%)d 9.14( 61.29%) 72. (0.12620) BD*( 1) C 1 - F 2 ( 73.28%) 0.8560* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 0.4979 0.0303 0.4979 0.0303 0.4979 0.0303 0.0344 0.0344 0.0344 0.0000 0.0000 ( 26.72%) -0.5170* F 2 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 -0.4906 0.0001 -0.4906 0.0001 -0.4906 0.0001 0.0243 0.0243 0.0243 0.0000 0.0000 73. (0.12620) BD*( 1) C 1 - F 3 ( 73.28%) 0.8560* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 -0.4979 -0.0303 -0.4979 -0.0303 0.4979 0.0303 0.0344 -0.0344 -0.0344 0.0000 0.0000 ( 26.72%) -0.5170* F 3 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 0.4906 -0.0001 0.4906 -0.0001 -0.4906 0.0001 0.0243 -0.0243 -0.0243 0.0000 0.0000 74. (0.12620) BD*( 1) C 1 - F 4 ( 73.28%) 0.8560* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 -0.4979 -0.0303 0.4979 0.0303 -0.4979 -0.0303 -0.0344 0.0344 -0.0344 0.0000 0.0000 ( 26.72%) -0.5170* F 4 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 0.4906 -0.0001 -0.4906 0.0001 0.4906 -0.0001 -0.0243 0.0243 -0.0243 0.0000 0.0000 75. (0.12620) BD*( 1) C 1 - F 5 ( 73.28%) 0.8560* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 0.4979 0.0303 -0.4979 -0.0303 -0.4979 -0.0303 -0.0344 -0.0344 0.0344 0.0000 0.0000 ( 26.72%) -0.5170* F 5 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 -0.4906 0.0001 0.4906 -0.0001 0.4906 -0.0001 -0.0243 -0.0243 0.0243 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 10. LP ( 1) F 2 -- -- 54.7 45.0 -- -- -- -- 11. LP ( 2) F 2 -- -- 93.9 132.2 -- -- -- -- 12. LP ( 3) F 2 -- -- 35.5 216.7 -- -- -- -- 13. LP ( 1) F 3 -- -- 54.7 225.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 86.1 132.2 -- -- -- -- 15. LP ( 3) F 3 -- -- 35.5 36.7 -- -- -- -- 16. LP ( 1) F 4 -- -- 125.3 135.0 -- -- -- -- 17. LP ( 2) F 4 -- -- 86.1 47.8 -- -- -- -- 18. LP ( 3) F 4 -- -- 35.5 143.3 -- -- -- -- 19. LP ( 1) F 5 -- -- 125.3 315.0 -- -- -- -- 20. LP ( 2) F 5 -- -- 93.9 47.8 -- -- -- -- 21. LP ( 3) F 5 -- -- 35.5 323.3 -- -- -- -- 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) C 1 - F 2 / 73. BD*( 1) C 1 - F 3 1.00 1.29 0.033 1. BD ( 1) C 1 - F 2 / 74. BD*( 1) C 1 - F 4 1.00 1.29 0.033 1. BD ( 1) C 1 - F 2 / 75. BD*( 1) C 1 - F 5 1.00 1.29 0.033 2. BD ( 1) C 1 - F 3 / 72. BD*( 1) C 1 - F 2 1.00 1.29 0.033 2. BD ( 1) C 1 - F 3 / 74. BD*( 1) C 1 - F 4 1.00 1.29 0.033 2. BD ( 1) C 1 - F 3 / 75. BD*( 1) C 1 - F 5 1.00 1.29 0.033 3. BD ( 1) C 1 - F 4 / 72. BD*( 1) C 1 - F 2 1.00 1.29 0.033 3. BD ( 1) C 1 - F 4 / 73. BD*( 1) C 1 - F 3 1.00 1.29 0.033 3. BD ( 1) C 1 - F 4 / 75. BD*( 1) C 1 - F 5 1.00 1.29 0.033 4. BD ( 1) C 1 - F 5 / 72. BD*( 1) C 1 - F 2 1.00 1.29 0.033 4. BD ( 1) C 1 - F 5 / 73. BD*( 1) C 1 - F 3 1.00 1.29 0.033 4. BD ( 1) C 1 - F 5 / 74. BD*( 1) C 1 - F 4 1.00 1.29 0.033 6. CR ( 1) F 2 / 22. RY*( 1) C 1 1.19 25.23 0.155 6. CR ( 1) F 2 / 23. RY*( 2) C 1 1.19 25.23 0.155 6. CR ( 1) F 2 / 24. RY*( 3) C 1 1.19 25.23 0.155 7. CR ( 1) F 3 / 22. RY*( 1) C 1 1.19 25.23 0.155 7. CR ( 1) F 3 / 23. RY*( 2) C 1 1.19 25.23 0.155 7. CR ( 1) F 3 / 24. RY*( 3) C 1 1.19 25.23 0.155 8. CR ( 1) F 4 / 22. RY*( 1) C 1 1.19 25.23 0.155 8. CR ( 1) F 4 / 23. RY*( 2) C 1 1.19 25.23 0.155 8. CR ( 1) F 4 / 24. RY*( 3) C 1 1.19 25.23 0.155 9. CR ( 1) F 5 / 22. RY*( 1) C 1 1.19 25.23 0.155 9. CR ( 1) F 5 / 23. RY*( 2) C 1 1.19 25.23 0.155 9. CR ( 1) F 5 / 24. RY*( 3) C 1 1.19 25.23 0.155 10. LP ( 1) F 2 / 22. RY*( 1) C 1 3.23 1.82 0.069 10. LP ( 1) F 2 / 23. RY*( 2) C 1 3.23 1.82 0.069 10. LP ( 1) F 2 / 24. RY*( 3) C 1 3.23 1.82 0.069 10. LP ( 1) F 2 / 25. RY*( 4) C 1 2.03 2.46 0.063 11. LP ( 2) F 2 / 22. RY*( 1) C 1 0.78 1.18 0.027 11. LP ( 2) F 2 / 23. RY*( 2) C 1 0.94 1.18 0.030 11. LP ( 2) F 2 / 26. RY*( 5) C 1 1.18 2.53 0.050 11. LP ( 2) F 2 / 74. BD*( 1) C 1 - F 4 13.29 0.66 0.085 11. LP ( 2) F 2 / 75. BD*( 1) C 1 - F 5 10.95 0.66 0.077 12. LP ( 3) F 2 / 24. RY*( 3) C 1 1.14 1.18 0.033 12. LP ( 3) F 2 / 27. RY*( 6) C 1 1.18 2.53 0.050 12. LP ( 3) F 2 / 73. BD*( 1) C 1 - F 3 16.12 0.66 0.094 12. LP ( 3) F 2 / 74. BD*( 1) C 1 - F 4 2.94 0.66 0.040 12. LP ( 3) F 2 / 75. BD*( 1) C 1 - F 5 5.29 0.66 0.054 13. LP ( 1) F 3 / 22. RY*( 1) C 1 3.23 1.82 0.069 13. LP ( 1) F 3 / 23. RY*( 2) C 1 3.23 1.82 0.069 13. LP ( 1) F 3 / 24. RY*( 3) C 1 3.23 1.82 0.069 13. LP ( 1) F 3 / 25. RY*( 4) C 1 2.03 2.46 0.063 14. LP ( 2) F 3 / 22. RY*( 1) C 1 0.78 1.18 0.027 14. LP ( 2) F 3 / 23. RY*( 2) C 1 0.94 1.18 0.030 14. LP ( 2) F 3 / 26. RY*( 5) C 1 1.18 2.53 0.050 14. LP ( 2) F 3 / 74. BD*( 1) C 1 - F 4 10.95 0.66 0.077 14. LP ( 2) F 3 / 75. BD*( 1) C 1 - F 5 13.29 0.66 0.085 15. LP ( 3) F 3 / 24. RY*( 3) C 1 1.14 1.18 0.033 15. LP ( 3) F 3 / 27. RY*( 6) C 1 1.18 2.53 0.050 15. LP ( 3) F 3 / 72. BD*( 1) C 1 - F 2 16.12 0.66 0.094 15. LP ( 3) F 3 / 74. BD*( 1) C 1 - F 4 5.29 0.66 0.054 15. LP ( 3) F 3 / 75. BD*( 1) C 1 - F 5 2.94 0.66 0.040 16. LP ( 1) F 4 / 22. RY*( 1) C 1 3.23 1.82 0.069 16. LP ( 1) F 4 / 23. RY*( 2) C 1 3.23 1.82 0.069 16. LP ( 1) F 4 / 24. RY*( 3) C 1 3.23 1.82 0.069 16. LP ( 1) F 4 / 25. RY*( 4) C 1 2.03 2.46 0.063 17. LP ( 2) F 4 / 22. RY*( 1) C 1 0.78 1.18 0.027 17. LP ( 2) F 4 / 23. RY*( 2) C 1 0.94 1.18 0.030 17. LP ( 2) F 4 / 26. RY*( 5) C 1 1.18 2.53 0.050 17. LP ( 2) F 4 / 72. BD*( 1) C 1 - F 2 13.29 0.66 0.085 17. LP ( 2) F 4 / 73. BD*( 1) C 1 - F 3 10.95 0.66 0.077 18. LP ( 3) F 4 / 24. RY*( 3) C 1 1.14 1.18 0.033 18. LP ( 3) F 4 / 27. RY*( 6) C 1 1.18 2.53 0.050 18. LP ( 3) F 4 / 72. BD*( 1) C 1 - F 2 2.94 0.66 0.040 18. LP ( 3) F 4 / 73. BD*( 1) C 1 - F 3 5.29 0.66 0.054 18. LP ( 3) F 4 / 75. BD*( 1) C 1 - F 5 16.12 0.66 0.094 19. LP ( 1) F 5 / 22. RY*( 1) C 1 3.23 1.82 0.069 19. LP ( 1) F 5 / 23. RY*( 2) C 1 3.23 1.82 0.069 19. LP ( 1) F 5 / 24. RY*( 3) C 1 3.23 1.82 0.069 19. LP ( 1) F 5 / 25. RY*( 4) C 1 2.03 2.46 0.063 20. LP ( 2) F 5 / 22. RY*( 1) C 1 0.78 1.18 0.027 20. LP ( 2) F 5 / 23. RY*( 2) C 1 0.94 1.18 0.030 20. LP ( 2) F 5 / 26. RY*( 5) C 1 1.18 2.53 0.050 20. LP ( 2) F 5 / 72. BD*( 1) C 1 - F 2 10.95 0.66 0.077 20. LP ( 2) F 5 / 73. BD*( 1) C 1 - F 3 13.29 0.66 0.085 21. LP ( 3) F 5 / 24. RY*( 3) C 1 1.14 1.18 0.033 21. LP ( 3) F 5 / 27. RY*( 6) C 1 1.18 2.53 0.050 21. LP ( 3) F 5 / 72. BD*( 1) C 1 - F 2 5.29 0.66 0.054 21. LP ( 3) F 5 / 73. BD*( 1) C 1 - F 3 2.94 0.66 0.040 21. LP ( 3) F 5 / 74. BD*( 1) C 1 - F 4 16.12 0.66 0.094 72. BD*( 1) C 1 - F 2 / 22. RY*( 1) C 1 0.75 0.52 0.064 72. BD*( 1) C 1 - F 2 / 23. RY*( 2) C 1 0.75 0.52 0.064 72. BD*( 1) C 1 - F 2 / 24. RY*( 3) C 1 0.75 0.52 0.064 72. BD*( 1) C 1 - F 2 / 28. RY*( 7) C 1 0.56 1.84 0.113 72. BD*( 1) C 1 - F 2 / 29. RY*( 8) C 1 0.56 1.84 0.113 72. BD*( 1) C 1 - F 2 / 30. RY*( 9) C 1 0.56 1.84 0.113 72. BD*( 1) C 1 - F 2 / 31. RY*( 10) C 1 0.80 3.50 0.188 73. BD*( 1) C 1 - F 3 / 22. RY*( 1) C 1 0.75 0.52 0.064 73. BD*( 1) C 1 - F 3 / 23. RY*( 2) C 1 0.75 0.52 0.064 73. BD*( 1) C 1 - F 3 / 24. RY*( 3) C 1 0.75 0.52 0.064 73. BD*( 1) C 1 - F 3 / 28. RY*( 7) C 1 0.56 1.84 0.113 73. BD*( 1) C 1 - F 3 / 29. RY*( 8) C 1 0.56 1.84 0.113 73. BD*( 1) C 1 - F 3 / 30. RY*( 9) C 1 0.56 1.84 0.113 73. BD*( 1) C 1 - F 3 / 31. RY*( 10) C 1 0.80 3.50 0.188 74. BD*( 1) C 1 - F 4 / 22. RY*( 1) C 1 0.75 0.52 0.064 74. BD*( 1) C 1 - F 4 / 23. RY*( 2) C 1 0.75 0.52 0.064 74. BD*( 1) C 1 - F 4 / 24. RY*( 3) C 1 0.75 0.52 0.064 74. BD*( 1) C 1 - F 4 / 28. RY*( 7) C 1 0.56 1.84 0.113 74. BD*( 1) C 1 - F 4 / 29. RY*( 8) C 1 0.56 1.84 0.113 74. BD*( 1) C 1 - F 4 / 30. RY*( 9) C 1 0.56 1.84 0.113 74. BD*( 1) C 1 - F 4 / 31. RY*( 10) C 1 0.80 3.50 0.188 75. BD*( 1) C 1 - F 5 / 22. RY*( 1) C 1 0.75 0.52 0.064 75. BD*( 1) C 1 - F 5 / 23. RY*( 2) C 1 0.75 0.52 0.064 75. BD*( 1) C 1 - F 5 / 24. RY*( 3) C 1 0.75 0.52 0.064 75. BD*( 1) C 1 - F 5 / 28. RY*( 7) C 1 0.56 1.84 0.113 75. BD*( 1) C 1 - F 5 / 29. RY*( 8) C 1 0.56 1.84 0.113 75. BD*( 1) C 1 - F 5 / 30. RY*( 9) C 1 0.56 1.84 0.113 75. BD*( 1) C 1 - F 5 / 31. RY*( 10) C 1 0.80 3.50 0.188 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CF4) 1. BD ( 1) C 1 - F 2 1.99380 -1.07579 73(g),74(g),75(g) 2. BD ( 1) C 1 - F 3 1.99380 -1.07579 72(g),74(g),75(g) 3. BD ( 1) C 1 - F 4 1.99380 -1.07579 72(g),73(g),75(g) 4. BD ( 1) C 1 - F 5 1.99380 -1.07579 72(g),73(g),74(g) 5. CR ( 1) C 1 1.99997 -10.45826 6. CR ( 1) F 2 1.99992 -24.49893 22(v),23(v),24(v) 7. CR ( 1) F 3 1.99992 -24.49893 22(v),23(v),24(v) 8. CR ( 1) F 4 1.99992 -24.49893 22(v),23(v),24(v) 9. CR ( 1) F 5 1.99992 -24.49893 22(v),23(v),24(v) 10. LP ( 1) F 2 1.98722 -1.09165 22(v),23(v),24(v),25(v) 11. LP ( 2) F 2 1.93430 -0.45209 74(v),75(v),26(v),23(v) 22(v) 12. LP ( 3) F 2 1.93430 -0.45209 73(v),75(v),74(v),27(v) 24(v) 13. LP ( 1) F 3 1.98722 -1.09165 22(v),23(v),24(v),25(v) 14. LP ( 2) F 3 1.93430 -0.45209 75(v),74(v),26(v),23(v) 22(v) 15. LP ( 3) F 3 1.93430 -0.45209 72(v),74(v),75(v),27(v) 24(v) 16. LP ( 1) F 4 1.98722 -1.09165 22(v),23(v),24(v),25(v) 17. LP ( 2) F 4 1.93430 -0.45209 72(v),73(v),26(v),23(v) 22(v) 18. LP ( 3) F 4 1.93430 -0.45209 75(v),73(v),72(v),27(v) 24(v) 19. LP ( 1) F 5 1.98722 -1.09165 22(v),23(v),24(v),25(v) 20. LP ( 2) F 5 1.93430 -0.45209 73(v),72(v),26(v),23(v) 22(v) 21. LP ( 3) F 5 1.93430 -0.45209 74(v),72(v),73(v),27(v) 24(v) 22. RY*( 1) C 1 0.02393 0.72752 23. RY*( 2) C 1 0.02393 0.72752 24. RY*( 3) C 1 0.02393 0.72752 25. RY*( 4) C 1 0.00501 1.36902 26. RY*( 5) C 1 0.00345 2.07870 27. RY*( 6) C 1 0.00345 2.07870 28. RY*( 7) C 1 0.00272 2.04946 29. RY*( 8) C 1 0.00272 2.04946 30. RY*( 9) C 1 0.00272 2.04946 31. RY*( 10) C 1 0.00000 3.71026 32. RY*( 1) F 2 0.00063 2.52518 33. RY*( 2) F 2 0.00023 1.80647 34. RY*( 3) F 2 0.00023 1.80647 35. RY*( 4) F 2 0.00007 1.86585 36. RY*( 5) F 2 0.00007 1.86585 37. RY*( 6) F 2 0.00005 2.07053 38. RY*( 7) F 2 0.00001 2.18258 39. RY*( 8) F 2 0.00001 2.15262 40. RY*( 9) F 2 0.00000 2.37489 41. RY*( 10) F 2 0.00001 2.01075 42. RY*( 1) F 3 0.00063 2.52518 43. RY*( 2) F 3 0.00023 1.80647 44. RY*( 3) F 3 0.00023 1.80647 45. RY*( 4) F 3 0.00007 1.86585 46. RY*( 5) F 3 0.00007 1.86585 47. RY*( 6) F 3 0.00005 2.07053 48. RY*( 7) F 3 0.00001 2.18258 49. RY*( 8) F 3 0.00001 2.15262 50. RY*( 9) F 3 0.00000 2.37489 51. RY*( 10) F 3 0.00001 2.01075 52. RY*( 1) F 4 0.00063 2.52518 53. RY*( 2) F 4 0.00023 1.80647 54. RY*( 3) F 4 0.00023 1.80647 55. RY*( 4) F 4 0.00007 1.86585 56. RY*( 5) F 4 0.00007 1.86585 57. RY*( 6) F 4 0.00005 2.07053 58. RY*( 7) F 4 0.00001 2.18258 59. RY*( 8) F 4 0.00001 2.15262 60. RY*( 9) F 4 0.00000 2.37489 61. RY*( 10) F 4 0.00001 2.01075 62. RY*( 1) F 5 0.00063 2.52518 63. RY*( 2) F 5 0.00023 1.80647 64. RY*( 3) F 5 0.00023 1.80647 65. RY*( 4) F 5 0.00007 1.86585 66. RY*( 5) F 5 0.00007 1.86585 67. RY*( 6) F 5 0.00005 2.07053 68. RY*( 7) F 5 0.00001 2.18258 69. RY*( 8) F 5 0.00001 2.15262 70. RY*( 9) F 5 0.00000 2.37489 71. RY*( 10) F 5 0.00001 2.01075 72. BD*( 1) C 1 - F 2 0.12620 0.21143 73(g),74(g),75(g),31(g) 22(g),23(g),24(g),28(g) 29(g),30(g) 73. BD*( 1) C 1 - F 3 0.12620 0.21143 72(g),74(g),75(g),31(g) 22(g),23(g),24(g),28(g) 29(g),30(g) 74. BD*( 1) C 1 - F 4 0.12620 0.21143 75(g),73(g),72(g),31(g) 22(g),23(g),24(g),28(g) 29(g),30(g) 75. BD*( 1) C 1 - F 5 0.12620 0.21143 74(g),73(g),72(g),31(g) 22(g),23(g),24(g),28(g) 29(g),30(g) ------------------------------- Total Lewis 41.39809 ( 98.5669%) Valence non-Lewis 0.50479 ( 1.2019%) Rydberg non-Lewis 0.09713 ( 0.2313%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-120|FOpt|RB3LYP|6-31G(d,p)|C1F4|BD817|02-Ma r-2018|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.96261683,-0.607 4767457,0.|F,2.4057543109,0.0191977167,1.0854411551|F,2.4057307462,-1. 8608419228,0.000000148|F,0.6332281699,-0.60746016,0.0000001335|F,2.405 754093,0.0191973833,-1.0854414365||Version=EM64W-G09RevD.01|State=1-A1 |HF=-437.4762727|RMSD=3.307e-009|RMSF=4.048e-005|Dipole=0.,0.,0.|Quadr upole=0.,0.,0.,0.,0.,0.|PG=TD [O(C1),4C3(F1)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 4 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 09:21:22 2018. 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: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\1styearlab\BDallos_01335654_cf4_3_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.96261683,-0.6074767457,0. F,0,2.4057543109,0.0191977167,1.0854411551 F,0,2.4057307462,-1.8608419228,0.000000148 F,0,0.6332281699,-0.60746016,0.0000001335 F,0,2.405754093,0.0191973833,-1.0854414365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3294 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3294 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3294 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.3294 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962617 -0.607477 0.000000 2 9 0 2.405754 0.019198 1.085441 3 9 0 2.405731 -1.860842 0.000000 4 9 0 0.633228 -0.607460 0.000000 5 9 0 2.405754 0.019197 -1.085441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.329389 0.000000 3 F 1.329389 2.170883 0.000000 4 F 1.329389 2.170883 2.170883 0.000000 5 F 1.329389 2.170883 2.170883 2.170883 0.000000 Stoichiometry CF4 Framework group TD[O(C),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.767523 0.767523 0.767523 3 9 0 -0.767523 -0.767523 0.767523 4 9 0 -0.767523 0.767523 -0.767523 5 9 0 0.767523 -0.767523 -0.767523 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6445253 5.6445253 5.6445253 Standard basis: 6-31G(d,p) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted cartesian basis functions of B3 symmetry. There are 21 symmetry adapted basis functions of A symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of B3 symmetry. 75 basis functions, 140 primitive gaussians, 75 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.4490853214 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 1.14D-03 NBF= 21 18 18 18 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 21 18 18 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\1styearlab\BDallos_01335654_cf4_3_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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=5124311. 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) = -437.476272669 A.U. after 1 cycles NFock= 1 Conv=0.21D-09 -V/T= 2.0068 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 75 NBasis= 75 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 75 NOA= 21 NOB= 21 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=5090171. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.26D-14 1.11D-08 XBig12= 5.06D+00 8.74D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.26D-14 1.11D-08 XBig12= 9.33D-01 2.65D-01. 9 vectors produced by pass 2 Test12= 1.26D-14 1.11D-08 XBig12= 1.09D-02 2.80D-02. 9 vectors produced by pass 3 Test12= 1.26D-14 1.11D-08 XBig12= 2.66D-04 3.51D-03. 9 vectors produced by pass 4 Test12= 1.26D-14 1.11D-08 XBig12= 1.85D-06 4.68D-04. 9 vectors produced by pass 5 Test12= 1.26D-14 1.11D-08 XBig12= 1.36D-09 8.40D-06. 5 vectors produced by pass 6 Test12= 1.26D-14 1.11D-08 XBig12= 1.45D-12 4.12D-07. 2 vectors produced by pass 7 Test12= 1.26D-14 1.11D-08 XBig12= 2.02D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 7.41D-16 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 13.59 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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.75704 -24.75704 -24.75704 -24.75704 -10.52436 Alpha occ. eigenvalues -- -1.36790 -1.25478 -1.25478 -1.25478 -0.72560 Alpha occ. eigenvalues -- -0.63212 -0.63212 -0.63212 -0.49653 -0.49653 Alpha occ. eigenvalues -- -0.47182 -0.47182 -0.47182 -0.42856 -0.42856 Alpha occ. eigenvalues -- -0.42856 Alpha virt. eigenvalues -- 0.17888 0.18752 0.18752 0.18752 0.47023 Alpha virt. eigenvalues -- 0.47023 0.47023 0.48276 0.99555 0.99555 Alpha virt. eigenvalues -- 1.03900 1.03900 1.03900 1.12193 1.29862 Alpha virt. eigenvalues -- 1.29862 1.29862 1.31878 1.31878 1.36741 Alpha virt. eigenvalues -- 1.36741 1.36741 1.54364 1.54364 1.54364 Alpha virt. eigenvalues -- 1.80186 1.80186 1.80186 1.82204 1.82204 Alpha virt. eigenvalues -- 1.92325 1.92325 1.92325 1.94162 1.94162 Alpha virt. eigenvalues -- 1.94162 2.03260 2.03260 2.03260 2.27691 Alpha virt. eigenvalues -- 2.54108 2.54108 2.54108 2.78341 2.78341 Alpha virt. eigenvalues -- 2.97976 3.02330 3.02330 3.02330 4.27450 Alpha virt. eigenvalues -- 4.27450 4.27450 4.32933 5.77549 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -24.75704 -24.75704 -24.75704 -24.75704 -10.52436 1 1 C 1S 0.00005 0.00000 0.00000 0.00000 0.99321 2 2S 0.00067 0.00000 0.00000 0.00000 0.04515 3 2PX 0.00000 0.00078 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00078 0.00000 5 2PZ 0.00000 0.00000 0.00078 0.00000 0.00000 6 3S -0.00095 0.00000 0.00000 0.00000 -0.00349 7 3PX 0.00000 -0.00053 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00053 0.00000 9 3PZ 0.00000 0.00000 -0.00053 0.00000 0.00000 10 4XX 0.00051 0.00000 0.00000 0.00000 -0.00780 11 4YY 0.00051 0.00000 0.00000 0.00000 -0.00780 12 4ZZ 0.00051 0.00000 0.00000 0.00000 -0.00780 13 4XY 0.00000 0.00000 0.00027 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00027 0.00000 15 4YZ 0.00000 0.00027 0.00000 0.00000 0.00000 16 2 F 1S 0.49652 0.49649 0.49649 0.49649 -0.00003 17 2S 0.01006 0.00979 0.00979 0.00979 0.00025 18 2PX -0.00024 -0.00023 -0.00023 -0.00023 -0.00006 19 2PY -0.00024 -0.00023 -0.00023 -0.00023 -0.00006 20 2PZ -0.00024 -0.00023 -0.00023 -0.00023 -0.00006 21 3S 0.00706 0.00764 0.00764 0.00764 -0.00082 22 3PX 0.00029 0.00005 0.00011 0.00011 0.00082 23 3PY 0.00029 0.00011 0.00011 0.00005 0.00082 24 3PZ 0.00029 0.00011 0.00005 0.00011 0.00082 25 4XX -0.00404 -0.00403 -0.00410 -0.00410 -0.00005 26 4YY -0.00404 -0.00410 -0.00410 -0.00403 -0.00005 27 4ZZ -0.00404 -0.00410 -0.00403 -0.00410 -0.00005 28 4XY -0.00017 -0.00004 -0.00014 -0.00004 -0.00033 29 4XZ -0.00017 -0.00004 -0.00004 -0.00014 -0.00033 30 4YZ -0.00017 -0.00014 -0.00004 -0.00004 -0.00033 31 3 F 1S 0.49652 -0.49649 0.49649 -0.49649 -0.00003 32 2S 0.01006 -0.00979 0.00979 -0.00979 0.00025 33 2PX 0.00024 -0.00023 0.00023 -0.00023 0.00006 34 2PY 0.00024 -0.00023 0.00023 -0.00023 0.00006 35 2PZ -0.00024 0.00023 -0.00023 0.00023 -0.00006 36 3S 0.00706 -0.00764 0.00764 -0.00764 -0.00082 37 3PX -0.00029 0.00005 -0.00011 0.00011 -0.00082 38 3PY -0.00029 0.00011 -0.00011 0.00005 -0.00082 39 3PZ 0.00029 -0.00011 0.00005 -0.00011 0.00082 40 4XX -0.00404 0.00403 -0.00410 0.00410 -0.00005 41 4YY -0.00404 0.00410 -0.00410 0.00403 -0.00005 42 4ZZ -0.00404 0.00410 -0.00403 0.00410 -0.00005 43 4XY -0.00017 0.00004 -0.00014 0.00004 -0.00033 44 4XZ 0.00017 -0.00004 0.00004 -0.00014 0.00033 45 4YZ 0.00017 -0.00014 0.00004 -0.00004 0.00033 46 4 F 1S 0.49652 -0.49649 -0.49649 0.49649 -0.00003 47 2S 0.01006 -0.00979 -0.00979 0.00979 0.00025 48 2PX 0.00024 -0.00023 -0.00023 0.00023 0.00006 49 2PY -0.00024 0.00023 0.00023 -0.00023 -0.00006 50 2PZ 0.00024 -0.00023 -0.00023 0.00023 0.00006 51 3S 0.00706 -0.00764 -0.00764 0.00764 -0.00082 52 3PX -0.00029 0.00005 0.00011 -0.00011 -0.00082 53 3PY 0.00029 -0.00011 -0.00011 0.00005 0.00082 54 3PZ -0.00029 0.00011 0.00005 -0.00011 -0.00082 55 4XX -0.00404 0.00403 0.00410 -0.00410 -0.00005 56 4YY -0.00404 0.00410 0.00410 -0.00403 -0.00005 57 4ZZ -0.00404 0.00410 0.00403 -0.00410 -0.00005 58 4XY 0.00017 -0.00004 -0.00014 0.00004 0.00033 59 4XZ -0.00017 0.00004 0.00004 -0.00014 -0.00033 60 4YZ 0.00017 -0.00014 -0.00004 0.00004 0.00033 61 5 F 1S 0.49652 0.49649 -0.49649 -0.49649 -0.00003 62 2S 0.01006 0.00979 -0.00979 -0.00979 0.00025 63 2PX -0.00024 -0.00023 0.00023 0.00023 -0.00006 64 2PY 0.00024 0.00023 -0.00023 -0.00023 0.00006 65 2PZ 0.00024 0.00023 -0.00023 -0.00023 0.00006 66 3S 0.00706 0.00764 -0.00764 -0.00764 -0.00082 67 3PX 0.00029 0.00005 -0.00011 -0.00011 0.00082 68 3PY -0.00029 -0.00011 0.00011 0.00005 -0.00082 69 3PZ -0.00029 -0.00011 0.00005 0.00011 -0.00082 70 4XX -0.00404 -0.00403 0.00410 0.00410 -0.00005 71 4YY -0.00404 -0.00410 0.00410 0.00403 -0.00005 72 4ZZ -0.00404 -0.00410 0.00403 0.00410 -0.00005 73 4XY 0.00017 0.00004 -0.00014 -0.00004 0.00033 74 4XZ 0.00017 0.00004 -0.00004 -0.00014 0.00033 75 4YZ -0.00017 -0.00014 0.00004 0.00004 -0.00033 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.36790 -1.25478 -1.25478 -1.25478 -0.72560 1 1 C 1S -0.11602 0.00000 0.00000 0.00000 -0.14376 2 2S 0.23513 0.00000 0.00000 0.00000 0.37819 3 2PX 0.00000 0.00000 0.00000 0.16621 0.00000 4 2PY 0.00000 0.00000 0.16621 0.00000 0.00000 5 2PZ 0.00000 0.16621 0.00000 0.00000 0.00000 6 3S -0.01753 0.00000 0.00000 0.00000 0.07086 7 3PX 0.00000 0.00000 0.00000 0.00072 0.00000 8 3PY 0.00000 0.00000 0.00072 0.00000 0.00000 9 3PZ 0.00000 0.00072 0.00000 0.00000 0.00000 10 4XX -0.00910 0.00000 0.00000 0.00000 -0.01242 11 4YY -0.00910 0.00000 0.00000 0.00000 -0.01242 12 4ZZ -0.00910 0.00000 0.00000 0.00000 -0.01242 13 4XY 0.00000 0.03158 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.03158 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.03158 0.00000 16 2 F 1S -0.10038 -0.11356 -0.11356 -0.11356 0.06151 17 2S 0.21467 0.25731 0.25731 0.25731 -0.14078 18 2PX -0.03910 -0.03289 -0.03289 -0.01860 -0.13031 19 2PY -0.03910 -0.03289 -0.01860 -0.03289 -0.13031 20 2PZ -0.03910 -0.01860 -0.03289 -0.03289 -0.13031 21 3S 0.22447 0.23173 0.23173 0.23173 -0.17474 22 3PX -0.02729 -0.01463 -0.01463 -0.00611 -0.08241 23 3PY -0.02729 -0.01463 -0.00611 -0.01463 -0.08241 24 3PZ -0.02729 -0.00611 -0.01463 -0.01463 -0.08241 25 4XX 0.00504 0.00790 0.00790 0.00592 0.00201 26 4YY 0.00504 0.00790 0.00592 0.00790 0.00201 27 4ZZ 0.00504 0.00592 0.00790 0.00790 0.00201 28 4XY 0.00729 0.00339 0.00233 0.00233 0.00891 29 4XZ 0.00729 0.00233 0.00339 0.00233 0.00891 30 4YZ 0.00729 0.00233 0.00233 0.00339 0.00891 31 3 F 1S -0.10038 -0.11356 0.11356 0.11356 0.06151 32 2S 0.21467 0.25731 -0.25731 -0.25731 -0.14078 33 2PX 0.03910 0.03289 -0.03289 -0.01860 0.13031 34 2PY 0.03910 0.03289 -0.01860 -0.03289 0.13031 35 2PZ -0.03910 -0.01860 0.03289 0.03289 -0.13031 36 3S 0.22447 0.23173 -0.23173 -0.23173 -0.17474 37 3PX 0.02729 0.01463 -0.01463 -0.00611 0.08241 38 3PY 0.02729 0.01463 -0.00611 -0.01463 0.08241 39 3PZ -0.02729 -0.00611 0.01463 0.01463 -0.08241 40 4XX 0.00504 0.00790 -0.00790 -0.00592 0.00201 41 4YY 0.00504 0.00790 -0.00592 -0.00790 0.00201 42 4ZZ 0.00504 0.00592 -0.00790 -0.00790 0.00201 43 4XY 0.00729 0.00339 -0.00233 -0.00233 0.00891 44 4XZ -0.00729 -0.00233 0.00339 0.00233 -0.00891 45 4YZ -0.00729 -0.00233 0.00233 0.00339 -0.00891 46 4 F 1S -0.10038 0.11356 -0.11356 0.11356 0.06151 47 2S 0.21467 -0.25731 0.25731 -0.25731 -0.14078 48 2PX 0.03910 -0.03289 0.03289 -0.01860 0.13031 49 2PY -0.03910 0.03289 -0.01860 0.03289 -0.13031 50 2PZ 0.03910 -0.01860 0.03289 -0.03289 0.13031 51 3S 0.22447 -0.23173 0.23173 -0.23173 -0.17474 52 3PX 0.02729 -0.01463 0.01463 -0.00611 0.08241 53 3PY -0.02729 0.01463 -0.00611 0.01463 -0.08241 54 3PZ 0.02729 -0.00611 0.01463 -0.01463 0.08241 55 4XX 0.00504 -0.00790 0.00790 -0.00592 0.00201 56 4YY 0.00504 -0.00790 0.00592 -0.00790 0.00201 57 4ZZ 0.00504 -0.00592 0.00790 -0.00790 0.00201 58 4XY -0.00729 0.00339 -0.00233 0.00233 -0.00891 59 4XZ 0.00729 -0.00233 0.00339 -0.00233 0.00891 60 4YZ -0.00729 0.00233 -0.00233 0.00339 -0.00891 61 5 F 1S -0.10038 0.11356 0.11356 -0.11356 0.06151 62 2S 0.21467 -0.25731 -0.25731 0.25731 -0.14078 63 2PX -0.03910 0.03289 0.03289 -0.01860 -0.13031 64 2PY 0.03910 -0.03289 -0.01860 0.03289 0.13031 65 2PZ 0.03910 -0.01860 -0.03289 0.03289 0.13031 66 3S 0.22447 -0.23173 -0.23173 0.23173 -0.17474 67 3PX -0.02729 0.01463 0.01463 -0.00611 -0.08241 68 3PY 0.02729 -0.01463 -0.00611 0.01463 0.08241 69 3PZ 0.02729 -0.00611 -0.01463 0.01463 0.08241 70 4XX 0.00504 -0.00790 -0.00790 0.00592 0.00201 71 4YY 0.00504 -0.00790 -0.00592 0.00790 0.00201 72 4ZZ 0.00504 -0.00592 -0.00790 0.00790 0.00201 73 4XY -0.00729 0.00339 0.00233 -0.00233 -0.00891 74 4XZ -0.00729 0.00233 0.00339 -0.00233 -0.00891 75 4YZ 0.00729 -0.00233 -0.00233 0.00339 0.00891 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (E)--O (E)--O Eigenvalues -- -0.63212 -0.63212 -0.63212 -0.49653 -0.49653 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.36757 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.36757 0.00000 0.00000 5 2PZ 0.36757 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.08237 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.08237 0.00000 0.00000 9 3PZ 0.08237 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.04264 -0.00638 11 4YY 0.00000 0.00000 0.00000 -0.02685 -0.03374 12 4ZZ 0.00000 0.00000 0.00000 -0.01579 0.04012 13 4XY 0.01516 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01516 0.00000 0.00000 15 4YZ 0.00000 0.01516 0.00000 0.00000 0.00000 16 2 F 1S 0.03718 0.03718 0.03718 0.00000 0.00000 17 2S -0.06927 -0.06927 -0.06927 0.00000 0.00000 18 2PX -0.18925 -0.01114 -0.18925 0.26302 -0.03938 19 2PY -0.18925 -0.18925 -0.01114 -0.16562 -0.20810 20 2PZ -0.01114 -0.18925 -0.18925 -0.09741 0.24748 21 3S -0.15875 -0.15875 -0.15875 0.00000 0.00000 22 3PX -0.10599 0.00350 -0.10599 0.18683 -0.02797 23 3PY -0.10599 -0.10599 0.00350 -0.11764 -0.14781 24 3PZ 0.00350 -0.10599 -0.10599 -0.06919 0.17578 25 4XX 0.01113 -0.00212 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4XX -0.00047 0.00435 0.00000 0.00000 0.00000 56 4YY -0.00047 0.00435 0.00000 0.00000 0.00000 57 4ZZ -0.00047 0.00435 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00003 -0.00038 -0.00038 0.00000 67 3PX 0.00001 -0.00024 -0.00036 -0.00141 0.00000 68 3PY 0.00001 -0.00024 -0.00141 -0.00036 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.64258 52 3PX 0.00000 0.34247 53 3PY 0.00000 0.00000 0.34247 54 3PZ 0.00000 0.00000 0.00000 0.34247 55 4XX 0.00334 0.00000 0.00000 0.00000 0.00177 56 4YY 0.00334 0.00000 0.00000 0.00000 0.00010 57 4ZZ 0.00334 0.00000 0.00000 0.00000 0.00010 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 F 1S 0.00000 0.00001 0.00001 0.00000 0.00000 62 2S 0.00003 -0.00024 -0.00024 0.00000 0.00000 63 2PX -0.00038 -0.00036 -0.00141 0.00000 0.00000 64 2PY -0.00038 -0.00141 -0.00036 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00009 0.00000 66 3S 0.00008 -0.00302 -0.00302 0.00000 -0.00007 67 3PX -0.00302 -0.00100 -0.00861 0.00000 0.00009 68 3PY -0.00302 -0.00861 -0.00100 0.00000 0.00003 69 3PZ 0.00000 0.00000 0.00000 0.00116 0.00000 70 4XX -0.00007 0.00009 0.00003 0.00000 0.00000 71 4YY -0.00007 0.00003 0.00009 0.00000 0.00001 72 4ZZ 0.00006 0.00004 0.00004 0.00000 0.00000 73 4XY -0.00009 0.00008 0.00008 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 56 57 58 59 60 56 4YY 0.00177 57 4ZZ 0.00010 0.00177 58 4XY 0.00000 0.00000 0.00081 59 4XZ 0.00000 0.00000 0.00000 0.00081 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 61 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00007 0.00006 -0.00009 0.00000 0.00000 67 3PX 0.00003 0.00004 0.00008 0.00000 0.00000 68 3PY 0.00009 0.00004 0.00008 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00006 0.00006 70 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 F 1S 2.08547 62 2S -0.05181 0.55880 63 2PX 0.00000 0.00000 0.80388 64 2PY 0.00000 0.00000 0.00000 0.80388 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.80388 66 3S -0.03948 0.43432 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.26110 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.26110 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.26110 70 4XX -0.00047 0.00435 0.00000 0.00000 0.00000 71 4YY -0.00047 0.00435 0.00000 0.00000 0.00000 72 4ZZ -0.00047 0.00435 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.64258 67 3PX 0.00000 0.34247 68 3PY 0.00000 0.00000 0.34247 69 3PZ 0.00000 0.00000 0.00000 0.34247 70 4XX 0.00334 0.00000 0.00000 0.00000 0.00177 71 4YY 0.00334 0.00000 0.00000 0.00000 0.00010 72 4ZZ 0.00334 0.00000 0.00000 0.00000 0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00177 72 4ZZ 0.00010 0.00177 73 4XY 0.00000 0.00000 0.00081 74 4XZ 0.00000 0.00000 0.00000 0.00081 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 Gross orbital populations: 1 1 1 C 1S 1.99163 2 2S 0.71755 3 2PX 0.59142 4 2PY 0.59142 5 2PZ 0.59142 6 3S 0.00675 7 3PX 0.13778 8 3PY 0.13778 9 3PZ 0.13778 10 4XX -0.00143 11 4YY -0.00143 12 4ZZ -0.00143 13 4XY 0.05027 14 4XZ 0.05027 15 4YZ 0.05027 16 2 F 1S 1.99325 17 2S 0.95478 18 2PX 1.10548 19 2PY 1.10548 20 2PZ 1.10548 21 3S 0.95425 22 3PX 0.65313 23 3PY 0.65313 24 3PZ 0.65313 25 4XX 0.01564 26 4YY 0.01564 27 4ZZ 0.01564 28 4XY 0.00415 29 4XZ 0.00415 30 4YZ 0.00415 31 3 F 1S 1.99325 32 2S 0.95478 33 2PX 1.10548 34 2PY 1.10548 35 2PZ 1.10548 36 3S 0.95425 37 3PX 0.65313 38 3PY 0.65313 39 3PZ 0.65313 40 4XX 0.01564 41 4YY 0.01564 42 4ZZ 0.01564 43 4XY 0.00415 44 4XZ 0.00415 45 4YZ 0.00415 46 4 F 1S 1.99325 47 2S 0.95478 48 2PX 1.10548 49 2PY 1.10548 50 2PZ 1.10548 51 3S 0.95425 52 3PX 0.65313 53 3PY 0.65313 54 3PZ 0.65313 55 4XX 0.01564 56 4YY 0.01564 57 4ZZ 0.01564 58 4XY 0.00415 59 4XZ 0.00415 60 4YZ 0.00415 61 5 F 1S 1.99325 62 2S 0.95478 63 2PX 1.10548 64 2PY 1.10548 65 2PZ 1.10548 66 3S 0.95425 67 3PX 0.65313 68 3PY 0.65313 69 3PZ 0.65313 70 4XX 0.01564 71 4YY 0.01564 72 4ZZ 0.01564 73 4XY 0.00415 74 4XZ 0.00415 75 4YZ 0.00415 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 3.759827 0.322557 0.322557 0.322557 0.322557 2 F 0.322557 9.030234 -0.038435 -0.038435 -0.038435 3 F 0.322557 -0.038435 9.030234 -0.038435 -0.038435 4 F 0.322557 -0.038435 -0.038435 9.030234 -0.038435 5 F 0.322557 -0.038435 -0.038435 -0.038435 9.030234 Mulliken charges: 1 1 C 0.949946 2 F -0.237486 3 F -0.237486 4 F -0.237486 5 F -0.237486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.949946 2 F -0.237486 3 F -0.237486 4 F -0.237486 5 F -0.237486 APT charges: 1 1 C 2.001764 2 F -0.500441 3 F -0.500441 4 F -0.500441 5 F -0.500441 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 2.001764 2 F -0.500441 3 F -0.500441 4 F -0.500441 5 F -0.500441 Electronic spatial extent (au): = 282.0920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6115 YY= -24.6115 ZZ= -24.6115 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.8448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.2141 YYYY= -79.2141 ZZZZ= -79.2141 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -26.2590 XXZZ= -26.2590 YYZZ= -26.2590 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.044490853214D+02 E-N=-1.448964979204D+03 KE= 4.345231714999D+02 Symmetry A KE= 1.312160555881D+02 Symmetry B1 KE= 1.011023719706D+02 Symmetry B2 KE= 1.011023719706D+02 Symmetry B3 KE= 1.011023719706D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.757037 37.082448 2 (T2)--O -24.757037 37.082291 3 (T2)--O -24.757037 37.082291 4 (T2)--O -24.757037 37.082291 5 (A1)--O -10.524357 15.901159 6 (A1)--O -1.367905 3.183176 7 (T2)--O -1.254777 3.803347 8 (T2)--O -1.254777 3.803347 9 (T2)--O -1.254777 3.803347 10 (A1)--O -0.725596 3.278552 11 (T2)--O -0.632125 2.824803 12 (T2)--O -0.632125 2.824803 13 (T2)--O -0.632125 2.824803 14 (E)--O -0.496533 3.081346 15 (E)--O -0.496533 3.081346 16 (T2)--O -0.471819 3.289356 17 (T2)--O -0.471819 3.289356 18 (T2)--O -0.471819 3.289356 19 (T1)--O -0.428564 3.551389 20 (T1)--O -0.428564 3.551389 21 (T1)--O -0.428564 3.551389 22 (A1)--V 0.178877 4.549527 23 (T2)--V 0.187524 3.591441 24 (T2)--V 0.187524 3.591441 25 (T2)--V 0.187524 3.591441 26 (T2)--V 0.470229 2.106358 27 (T2)--V 0.470229 2.106358 28 (T2)--V 0.470229 2.106358 29 (A1)--V 0.482758 2.216250 30 (E)--V 0.995549 4.403520 31 (E)--V 0.995549 4.403520 32 (T2)--V 1.039001 3.429586 33 (T2)--V 1.039001 3.429586 34 (T2)--V 1.039001 3.429586 35 (A1)--V 1.121933 3.781456 36 (T1)--V 1.298620 4.413545 37 (T1)--V 1.298620 4.413545 38 (T1)--V 1.298620 4.413545 39 (E)--V 1.318779 2.678947 40 (E)--V 1.318779 2.678947 41 (T2)--V 1.367407 3.620720 42 (T2)--V 1.367407 3.620720 43 (T2)--V 1.367407 3.620720 44 (T2)--V 1.543642 3.215995 45 (T2)--V 1.543642 3.215995 46 (T2)--V 1.543642 3.215995 47 (T1)--V 1.801863 2.855502 48 (T1)--V 1.801863 2.855502 49 (T1)--V 1.801863 2.855502 50 (E)--V 1.822037 2.909028 51 (E)--V 1.822037 2.909028 52 (T2)--V 1.923246 3.345485 53 (T2)--V 1.923246 3.345485 54 (T2)--V 1.923246 3.345485 55 (T2)--V 1.941616 4.525136 56 (T2)--V 1.941616 4.525136 57 (T2)--V 1.941616 4.525136 58 (T1)--V 2.032602 3.441560 59 (T1)--V 2.032602 3.441560 60 (T1)--V 2.032602 3.441560 61 (A1)--V 2.276911 3.918404 62 (T2)--V 2.541078 4.925307 63 (T2)--V 2.541078 4.925307 64 (T2)--V 2.541078 4.925307 65 (E)--V 2.783408 4.166003 66 (E)--V 2.783408 4.166003 67 (A1)--V 2.979758 6.657901 68 (T2)--V 3.023297 5.248459 69 (T2)--V 3.023297 5.248459 70 (T2)--V 3.023297 5.248459 71 (T2)--V 4.274504 12.031196 72 (T2)--V 4.274504 12.031196 73 (T2)--V 4.274504 12.031196 74 (A1)--V 4.329331 10.039508 75 (A1)--V 5.775490 15.113841 Total kinetic energy from orbitals= 4.345231714999D+02 Exact polarizability: 13.592 0.000 13.592 0.000 0.000 13.592 Approx polarizability: 18.496 0.000 18.496 0.000 0.000 18.496 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 17259 in NPA, 22765 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99997 -10.45825 2 C 1 S Val( 2S) 0.70984 -0.27373 3 C 1 S Ryd( 3S) 0.00500 1.36948 4 C 1 S Ryd( 4S) 0.00000 3.71027 5 C 1 px Val( 2p) 0.59980 -0.13707 6 C 1 px Ryd( 3p) 0.01961 0.54891 7 C 1 py Val( 2p) 0.59980 -0.13707 8 C 1 py Ryd( 3p) 0.01961 0.54891 9 C 1 pz Val( 2p) 0.59980 -0.13707 10 C 1 pz Ryd( 3p) 0.01961 0.54891 11 C 1 dxy Ryd( 3d) 0.00436 2.25340 12 C 1 dxz Ryd( 3d) 0.00436 2.25340 13 C 1 dyz Ryd( 3d) 0.00436 2.25340 14 C 1 dx2y2 Ryd( 3d) 0.00345 2.07870 15 C 1 dz2 Ryd( 3d) 0.00345 2.07870 16 F 2 S Cor( 1S) 1.99992 -24.49802 17 F 2 S Val( 2S) 1.85099 -1.32549 18 F 2 S Ryd( 3S) 0.00064 1.86246 19 F 2 S Ryd( 4S) 0.00032 3.02407 20 F 2 px Val( 2p) 1.83039 -0.45926 21 F 2 px Ryd( 3p) 0.00018 1.85419 22 F 2 py Val( 2p) 1.83039 -0.45926 23 F 2 py Ryd( 3p) 0.00018 1.85419 24 F 2 pz Val( 2p) 1.83039 -0.45926 25 F 2 pz Ryd( 3p) 0.00018 1.85419 26 F 2 dxy Ryd( 3d) 0.00156 2.09644 27 F 2 dxz Ryd( 3d) 0.00156 2.09644 28 F 2 dyz Ryd( 3d) 0.00156 2.09644 29 F 2 dx2y2 Ryd( 3d) 0.00174 1.95851 30 F 2 dz2 Ryd( 3d) 0.00174 1.95851 31 F 3 S Cor( 1S) 1.99992 -24.49802 32 F 3 S Val( 2S) 1.85099 -1.32549 33 F 3 S Ryd( 3S) 0.00064 1.86246 34 F 3 S Ryd( 4S) 0.00032 3.02407 35 F 3 px Val( 2p) 1.83039 -0.45926 36 F 3 px Ryd( 3p) 0.00018 1.85419 37 F 3 py Val( 2p) 1.83039 -0.45926 38 F 3 py Ryd( 3p) 0.00018 1.85419 39 F 3 pz Val( 2p) 1.83039 -0.45926 40 F 3 pz Ryd( 3p) 0.00018 1.85419 41 F 3 dxy Ryd( 3d) 0.00156 2.09644 42 F 3 dxz Ryd( 3d) 0.00156 2.09644 43 F 3 dyz Ryd( 3d) 0.00156 2.09644 44 F 3 dx2y2 Ryd( 3d) 0.00174 1.95851 45 F 3 dz2 Ryd( 3d) 0.00174 1.95851 46 F 4 S Cor( 1S) 1.99992 -24.49802 47 F 4 S Val( 2S) 1.85099 -1.32549 48 F 4 S Ryd( 3S) 0.00064 1.86246 49 F 4 S Ryd( 4S) 0.00032 3.02407 50 F 4 px Val( 2p) 1.83039 -0.45926 51 F 4 px Ryd( 3p) 0.00018 1.85419 52 F 4 py Val( 2p) 1.83039 -0.45926 53 F 4 py Ryd( 3p) 0.00018 1.85419 54 F 4 pz Val( 2p) 1.83039 -0.45926 55 F 4 pz Ryd( 3p) 0.00018 1.85419 56 F 4 dxy Ryd( 3d) 0.00156 2.09644 57 F 4 dxz Ryd( 3d) 0.00156 2.09644 58 F 4 dyz Ryd( 3d) 0.00156 2.09644 59 F 4 dx2y2 Ryd( 3d) 0.00174 1.95851 60 F 4 dz2 Ryd( 3d) 0.00174 1.95851 61 F 5 S Cor( 1S) 1.99992 -24.49802 62 F 5 S Val( 2S) 1.85099 -1.32549 63 F 5 S Ryd( 3S) 0.00064 1.86246 64 F 5 S Ryd( 4S) 0.00032 3.02407 65 F 5 px Val( 2p) 1.83039 -0.45926 66 F 5 px Ryd( 3p) 0.00018 1.85419 67 F 5 py Val( 2p) 1.83039 -0.45926 68 F 5 py Ryd( 3p) 0.00018 1.85419 69 F 5 pz Val( 2p) 1.83039 -0.45926 70 F 5 pz Ryd( 3p) 0.00018 1.85419 71 F 5 dxy Ryd( 3d) 0.00156 2.09644 72 F 5 dxz Ryd( 3d) 0.00156 2.09644 73 F 5 dyz Ryd( 3d) 0.00156 2.09644 74 F 5 dx2y2 Ryd( 3d) 0.00174 1.95851 75 F 5 dz2 Ryd( 3d) 0.00174 1.95851 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.40698 1.99997 2.50923 0.08382 4.59302 F 2 -0.35174 1.99992 7.34215 0.00967 9.35174 F 3 -0.35174 1.99992 7.34215 0.00967 9.35174 F 4 -0.35174 1.99992 7.34215 0.00967 9.35174 F 5 -0.35174 1.99992 7.34215 0.00967 9.35174 ======================================================================= * Total * 0.00000 9.99965 31.87785 0.12250 42.00000 Natural Population -------------------------------------------------------- Core 9.99965 ( 99.9965% of 10) Valence 31.87785 ( 99.6183% of 32) Natural Minimal Basis 41.87750 ( 99.7083% of 42) Natural Rydberg Basis 0.12250 ( 0.2917% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.71)2p( 1.80)3p( 0.06)3d( 0.02) F 2 [core]2S( 1.85)2p( 5.49)3d( 0.01) F 3 [core]2S( 1.85)2p( 5.49)3d( 0.01) F 4 [core]2S( 1.85)2p( 5.49)3d( 0.01) F 5 [core]2S( 1.85)2p( 5.49)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 41.39809 0.60191 5 4 0 12 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99965 ( 99.996% of 10) Valence Lewis 31.39844 ( 98.120% of 32) ================== ============================ Total Lewis 41.39809 ( 98.567% of 42) ----------------------------------------------------- Valence non-Lewis 0.50479 ( 1.202% of 42) Rydberg non-Lewis 0.09713 ( 0.231% of 42) ================== ============================ Total non-Lewis 0.60191 ( 1.433% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99380) BD ( 1) C 1 - F 2 ( 26.72%) 0.5170* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 0.4979 0.0303 0.4979 0.0303 0.4979 0.0303 0.0344 0.0344 0.0344 0.0000 0.0000 ( 73.28%) 0.8560* F 2 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 -0.4906 0.0001 -0.4906 0.0001 -0.4906 0.0001 0.0243 0.0243 0.0243 0.0000 0.0000 2. (1.99380) BD ( 1) C 1 - F 3 ( 26.72%) 0.5170* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 -0.4979 -0.0303 -0.4979 -0.0303 0.4979 0.0303 0.0344 -0.0344 -0.0344 0.0000 0.0000 ( 73.28%) 0.8560* F 3 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 0.4906 -0.0001 0.4906 -0.0001 -0.4906 0.0001 0.0243 -0.0243 -0.0243 0.0000 0.0000 3. (1.99380) BD ( 1) C 1 - F 4 ( 26.72%) 0.5170* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 -0.4979 -0.0303 0.4979 0.0303 -0.4979 -0.0303 -0.0344 0.0344 -0.0344 0.0000 0.0000 ( 73.28%) 0.8560* F 4 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 0.4906 -0.0001 -0.4906 0.0001 0.4906 -0.0001 -0.0243 0.0243 -0.0243 0.0000 0.0000 4. (1.99380) BD ( 1) C 1 - F 5 ( 26.72%) 0.5170* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 0.4979 0.0303 -0.4979 -0.0303 -0.4979 -0.0303 -0.0344 -0.0344 0.0344 0.0000 0.0000 ( 73.28%) 0.8560* F 5 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 -0.4906 0.0001 0.4906 -0.0001 0.4906 -0.0001 -0.0243 -0.0243 0.0243 0.0000 0.0000 5. (1.99997) CR ( 1) C 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 6. (1.99992) CR ( 1) F 2 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99992) CR ( 1) F 3 s(100.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99992) CR ( 1) F 4 s(100.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99992) CR ( 1) F 5 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.98722) LP ( 1) F 2 s( 72.39%)p 0.38( 27.59%)d 0.00( 0.01%) -0.0002 0.8508 -0.0080 -0.0016 0.3033 0.0017 0.3033 0.0017 0.3033 0.0017 -0.0068 -0.0068 -0.0068 0.0000 0.0000 11. (1.93430) LP ( 2) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.6701 0.0006 0.7383 -0.0006 -0.0682 0.0001 -0.0013 0.0140 -0.0127 0.0292 0.0024 12. (1.93430) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.4656 0.0004 -0.3475 0.0003 0.8131 -0.0007 0.0155 -0.0066 -0.0089 0.0024 -0.0292 13. (1.98722) LP ( 1) F 3 s( 72.39%)p 0.38( 27.59%)d 0.00( 0.01%) -0.0002 0.8508 -0.0080 -0.0016 -0.3033 -0.0017 -0.3033 -0.0017 0.3033 0.0017 -0.0068 0.0068 0.0068 0.0000 0.0000 14. (1.93430) LP ( 2) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.6701 0.0006 0.7383 -0.0006 0.0682 -0.0001 0.0013 0.0140 -0.0127 -0.0292 -0.0024 15. (1.93430) LP ( 3) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.4656 -0.0004 0.3475 -0.0003 0.8131 -0.0007 0.0155 0.0066 0.0089 0.0024 -0.0292 16. (1.98722) LP ( 1) F 4 s( 72.39%)p 0.38( 27.59%)d 0.00( 0.01%) -0.0002 0.8508 -0.0080 -0.0016 -0.3033 -0.0017 0.3033 0.0017 -0.3033 -0.0017 0.0068 -0.0068 0.0068 0.0000 0.0000 17. (1.93430) LP ( 2) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.6701 -0.0006 0.7383 -0.0006 0.0682 -0.0001 0.0013 0.0140 0.0127 0.0292 0.0024 18. (1.93430) LP ( 3) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.4656 0.0004 0.3475 -0.0003 0.8131 -0.0007 0.0155 0.0066 -0.0089 -0.0024 0.0292 19. (1.98722) LP ( 1) F 5 s( 72.39%)p 0.38( 27.59%)d 0.00( 0.01%) -0.0002 0.8508 -0.0080 -0.0016 0.3033 0.0017 -0.3033 -0.0017 -0.3033 -0.0017 0.0068 0.0068 -0.0068 0.0000 0.0000 20. (1.93430) LP ( 2) F 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.6701 -0.0006 0.7383 -0.0006 -0.0682 0.0001 -0.0013 0.0140 0.0127 -0.0292 -0.0024 21. (1.93430) LP ( 3) F 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.4656 -0.0004 -0.3475 0.0003 0.8131 -0.0007 0.0155 -0.0066 0.0089 -0.0024 0.0292 22. (0.02393) RY*( 1) C 1 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 -0.0795 0.9442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3198 0.0000 0.0000 23. (0.02393) RY*( 2) C 1 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0795 0.9442 0.0000 0.0000 0.0000 0.3198 0.0000 0.0000 0.0000 24. (0.02393) RY*( 3) C 1 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0795 0.9442 0.3198 0.0000 0.0000 0.0000 0.0000 25. (0.00501) RY*( 4) C 1 s(100.00%) 0.0000 -0.0051 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 26. (0.00345) RY*( 5) C 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 1.0000 0.0000 27. (0.00345) RY*( 6) C 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 28. (0.00272) RY*( 7) C 1 s( 0.00%)p 1.00( 10.70%)d 8.35( 89.30%) 0.0000 0.0000 0.0000 0.0000 -0.0455 -0.3239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9450 0.0000 0.0000 29. (0.00272) RY*( 8) C 1 s( 0.00%)p 1.00( 10.70%)d 8.35( 89.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0455 -0.3239 0.9450 0.0000 0.0000 0.0000 0.0000 30. (0.00272) RY*( 9) C 1 s( 0.00%)p 1.00( 10.70%)d 8.35( 89.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0455 -0.3239 0.0000 0.0000 0.0000 0.9450 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) C 1 s(100.00%) 32. (0.00063) RY*( 1) F 2 s( 53.77%)p 0.68( 36.39%)d 0.18( 9.84%) 0.0000 -0.0012 -0.3001 0.6690 0.0057 -0.3482 0.0057 -0.3482 0.0057 -0.3482 0.1811 0.1811 0.1811 0.0000 0.0000 33. (0.00023) RY*( 2) F 2 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 0.0138 -0.5433 -0.0137 0.5404 -0.0001 0.0029 0.0021 0.3878 -0.3899 0.3316 -0.0015 34. (0.00023) RY*( 3) F 2 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 0.0079 -0.3103 0.0080 -0.3154 -0.0159 0.6257 0.4490 -0.2263 -0.2227 -0.0015 -0.3316 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 36. (0.00007) RY*( 5) F 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 37. (0.00005) RY*( 6) F 2 s( 42.80%)p 1.02( 43.62%)d 0.32( 13.58%) 38. (0.00001) RY*( 7) F 2 s( 9.58%)p 2.99( 28.66%)d 6.45( 61.76%) 39. (0.00001) RY*( 8) F 2 s( 9.72%)p 2.55( 24.74%)d 6.74( 65.54%) 40. (0.00000) RY*( 9) F 2 s( 77.40%)p 0.23( 17.47%)d 0.07( 5.14%) 41. (0.00001) RY*(10) F 2 s( 6.71%)p 4.77( 32.01%)d 9.14( 61.29%) 42. (0.00063) RY*( 1) F 3 s( 53.77%)p 0.68( 36.39%)d 0.18( 9.84%) 0.0000 -0.0012 -0.3001 0.6690 -0.0057 0.3482 -0.0057 0.3482 0.0057 -0.3482 0.1811 -0.1811 -0.1811 0.0000 0.0000 43. (0.00023) RY*( 2) F 3 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 0.0138 -0.5433 -0.0137 0.5404 0.0001 -0.0029 -0.0021 0.3878 -0.3899 -0.3316 0.0015 44. (0.00023) RY*( 3) F 3 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.3103 -0.0080 0.3154 -0.0159 0.6257 0.4490 0.2263 0.2227 -0.0015 -0.3316 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 46. (0.00007) RY*( 5) F 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 47. (0.00005) RY*( 6) F 3 s( 42.80%)p 1.02( 43.62%)d 0.32( 13.58%) 48. (0.00001) RY*( 7) F 3 s( 9.58%)p 2.99( 28.66%)d 6.45( 61.76%) 49. (0.00001) RY*( 8) F 3 s( 9.72%)p 2.55( 24.74%)d 6.74( 65.54%) 50. (0.00000) RY*( 9) F 3 s( 77.40%)p 0.23( 17.47%)d 0.07( 5.14%) 51. (0.00001) RY*(10) F 3 s( 6.71%)p 4.77( 32.01%)d 9.14( 61.29%) 52. (0.00063) RY*( 1) F 4 s( 53.77%)p 0.68( 36.39%)d 0.18( 9.84%) 0.0000 -0.0012 -0.3001 0.6690 -0.0057 0.3482 0.0057 -0.3482 -0.0057 0.3482 -0.1811 0.1811 -0.1811 0.0000 0.0000 53. (0.00023) RY*( 2) F 4 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 -0.0138 0.5433 -0.0137 0.5404 0.0001 -0.0029 -0.0021 0.3878 0.3899 0.3316 -0.0015 54. (0.00023) RY*( 3) F 4 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 0.0079 -0.3103 -0.0080 0.3154 -0.0159 0.6257 0.4490 0.2263 -0.2227 0.0015 0.3316 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 56. (0.00007) RY*( 5) F 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 57. (0.00005) RY*( 6) F 4 s( 42.80%)p 1.02( 43.62%)d 0.32( 13.58%) 58. (0.00001) RY*( 7) F 4 s( 9.58%)p 2.99( 28.66%)d 6.45( 61.76%) 59. (0.00001) RY*( 8) F 4 s( 9.72%)p 2.55( 24.74%)d 6.74( 65.54%) 60. (0.00000) RY*( 9) F 4 s( 77.40%)p 0.23( 17.47%)d 0.07( 5.14%) 61. (0.00001) RY*(10) F 4 s( 6.71%)p 4.77( 32.01%)d 9.14( 61.29%) 62. (0.00063) RY*( 1) F 5 s( 53.77%)p 0.68( 36.39%)d 0.18( 9.84%) 0.0000 -0.0012 -0.3001 0.6690 0.0057 -0.3482 -0.0057 0.3482 -0.0057 0.3482 -0.1811 -0.1811 0.1811 0.0000 0.0000 63. (0.00023) RY*( 2) F 5 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 -0.0138 0.5433 -0.0137 0.5404 -0.0001 0.0029 0.0021 0.3878 0.3899 -0.3316 0.0015 64. (0.00023) RY*( 3) F 5 s( 0.00%)p 1.00( 58.77%)d 0.70( 41.23%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.3103 0.0080 -0.3154 -0.0159 0.6257 0.4490 -0.2263 0.2227 0.0015 0.3316 65. (0.00007) RY*( 4) F 5 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 66. (0.00007) RY*( 5) F 5 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 67. (0.00005) RY*( 6) F 5 s( 42.80%)p 1.02( 43.62%)d 0.32( 13.58%) 68. (0.00001) RY*( 7) F 5 s( 9.58%)p 2.99( 28.66%)d 6.45( 61.76%) 69. (0.00001) RY*( 8) F 5 s( 9.72%)p 2.55( 24.74%)d 6.74( 65.54%) 70. (0.00000) RY*( 9) F 5 s( 77.40%)p 0.23( 17.47%)d 0.07( 5.14%) 71. (0.00001) RY*(10) F 5 s( 6.71%)p 4.77( 32.01%)d 9.14( 61.29%) 72. (0.12620) BD*( 1) C 1 - F 2 ( 73.28%) 0.8560* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 0.4979 0.0303 0.4979 0.0303 0.4979 0.0303 0.0344 0.0344 0.0344 0.0000 0.0000 ( 26.72%) -0.5170* F 2 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 -0.4906 0.0001 -0.4906 0.0001 -0.4906 0.0001 0.0243 0.0243 0.0243 0.0000 0.0000 73. (0.12620) BD*( 1) C 1 - F 3 ( 73.28%) 0.8560* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 -0.4979 -0.0303 -0.4979 -0.0303 0.4979 0.0303 0.0344 -0.0344 -0.0344 0.0000 0.0000 ( 26.72%) -0.5170* F 3 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 0.4906 -0.0001 0.4906 -0.0001 -0.4906 0.0001 0.0243 -0.0243 -0.0243 0.0000 0.0000 74. (0.12620) BD*( 1) C 1 - F 4 ( 73.28%) 0.8560* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 -0.4979 -0.0303 0.4979 0.0303 -0.4979 -0.0303 -0.0344 0.0344 -0.0344 0.0000 0.0000 ( 26.72%) -0.5170* F 4 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 0.4906 -0.0001 -0.4906 0.0001 0.4906 -0.0001 -0.0243 0.0243 -0.0243 0.0000 0.0000 75. (0.12620) BD*( 1) C 1 - F 5 ( 73.28%) 0.8560* C 1 s( 25.00%)p 2.99( 74.65%)d 0.01( 0.35%) 0.0000 0.5000 0.0025 0.0000 0.4979 0.0303 -0.4979 -0.0303 -0.4979 -0.0303 -0.0344 -0.0344 0.0344 0.0000 0.0000 ( 26.72%) -0.5170* F 5 s( 27.63%)p 2.61( 72.19%)d 0.01( 0.18%) 0.0000 0.5253 0.0176 0.0019 -0.4906 0.0001 0.4906 -0.0001 0.4906 -0.0001 -0.0243 -0.0243 0.0243 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 10. LP ( 1) F 2 -- -- 54.7 45.0 -- -- -- -- 11. LP ( 2) F 2 -- -- 93.9 132.2 -- -- -- -- 12. LP ( 3) F 2 -- -- 35.5 216.7 -- -- -- -- 13. LP ( 1) F 3 -- -- 54.7 225.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 86.1 132.2 -- -- -- -- 15. LP ( 3) F 3 -- -- 35.5 36.7 -- -- -- -- 16. LP ( 1) F 4 -- -- 125.3 135.0 -- -- -- -- 17. LP ( 2) F 4 -- -- 86.1 47.8 -- -- -- -- 18. LP ( 3) F 4 -- -- 35.5 143.3 -- -- -- -- 19. LP ( 1) F 5 -- -- 125.3 315.0 -- -- -- -- 20. LP ( 2) F 5 -- -- 93.9 47.8 -- -- -- -- 21. LP ( 3) F 5 -- -- 35.5 323.3 -- -- -- -- 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) C 1 - F 2 / 73. BD*( 1) C 1 - F 3 1.00 1.29 0.033 1. BD ( 1) C 1 - F 2 / 74. BD*( 1) C 1 - F 4 1.00 1.29 0.033 1. BD ( 1) C 1 - F 2 / 75. BD*( 1) C 1 - F 5 1.00 1.29 0.033 2. BD ( 1) C 1 - F 3 / 72. BD*( 1) C 1 - F 2 1.00 1.29 0.033 2. BD ( 1) C 1 - F 3 / 74. BD*( 1) C 1 - F 4 1.00 1.29 0.033 2. BD ( 1) C 1 - F 3 / 75. BD*( 1) C 1 - F 5 1.00 1.29 0.033 3. BD ( 1) C 1 - F 4 / 72. BD*( 1) C 1 - F 2 1.00 1.29 0.033 3. BD ( 1) C 1 - F 4 / 73. BD*( 1) C 1 - F 3 1.00 1.29 0.033 3. BD ( 1) C 1 - F 4 / 75. BD*( 1) C 1 - F 5 1.00 1.29 0.033 4. BD ( 1) C 1 - F 5 / 72. BD*( 1) C 1 - F 2 1.00 1.29 0.033 4. BD ( 1) C 1 - F 5 / 73. BD*( 1) C 1 - F 3 1.00 1.29 0.033 4. BD ( 1) C 1 - F 5 / 74. BD*( 1) C 1 - F 4 1.00 1.29 0.033 6. CR ( 1) F 2 / 22. RY*( 1) C 1 1.19 25.23 0.155 6. CR ( 1) F 2 / 23. RY*( 2) C 1 1.19 25.23 0.155 6. CR ( 1) F 2 / 24. RY*( 3) C 1 1.19 25.23 0.155 7. CR ( 1) F 3 / 22. RY*( 1) C 1 1.19 25.23 0.155 7. CR ( 1) F 3 / 23. RY*( 2) C 1 1.19 25.23 0.155 7. CR ( 1) F 3 / 24. RY*( 3) C 1 1.19 25.23 0.155 8. CR ( 1) F 4 / 22. RY*( 1) C 1 1.19 25.23 0.155 8. CR ( 1) F 4 / 23. RY*( 2) C 1 1.19 25.23 0.155 8. CR ( 1) F 4 / 24. RY*( 3) C 1 1.19 25.23 0.155 9. CR ( 1) F 5 / 22. RY*( 1) C 1 1.19 25.23 0.155 9. CR ( 1) F 5 / 23. RY*( 2) C 1 1.19 25.23 0.155 9. CR ( 1) F 5 / 24. RY*( 3) C 1 1.19 25.23 0.155 10. LP ( 1) F 2 / 22. RY*( 1) C 1 3.23 1.82 0.069 10. LP ( 1) F 2 / 23. RY*( 2) C 1 3.23 1.82 0.069 10. LP ( 1) F 2 / 24. RY*( 3) C 1 3.23 1.82 0.069 10. LP ( 1) F 2 / 25. RY*( 4) C 1 2.03 2.46 0.063 11. LP ( 2) F 2 / 22. RY*( 1) C 1 0.78 1.18 0.027 11. LP ( 2) F 2 / 23. RY*( 2) C 1 0.94 1.18 0.030 11. LP ( 2) F 2 / 26. RY*( 5) C 1 1.18 2.53 0.050 11. LP ( 2) F 2 / 74. BD*( 1) C 1 - F 4 13.29 0.66 0.085 11. LP ( 2) F 2 / 75. BD*( 1) C 1 - F 5 10.95 0.66 0.077 12. LP ( 3) F 2 / 24. RY*( 3) C 1 1.14 1.18 0.033 12. LP ( 3) F 2 / 27. RY*( 6) C 1 1.18 2.53 0.050 12. LP ( 3) F 2 / 73. BD*( 1) C 1 - F 3 16.12 0.66 0.094 12. LP ( 3) F 2 / 74. BD*( 1) C 1 - F 4 2.94 0.66 0.040 12. LP ( 3) F 2 / 75. BD*( 1) C 1 - F 5 5.29 0.66 0.054 13. LP ( 1) F 3 / 22. RY*( 1) C 1 3.23 1.82 0.069 13. LP ( 1) F 3 / 23. RY*( 2) C 1 3.23 1.82 0.069 13. LP ( 1) F 3 / 24. RY*( 3) C 1 3.23 1.82 0.069 13. LP ( 1) F 3 / 25. RY*( 4) C 1 2.03 2.46 0.063 14. LP ( 2) F 3 / 22. RY*( 1) C 1 0.78 1.18 0.027 14. LP ( 2) F 3 / 23. RY*( 2) C 1 0.94 1.18 0.030 14. LP ( 2) F 3 / 26. RY*( 5) C 1 1.18 2.53 0.050 14. LP ( 2) F 3 / 74. BD*( 1) C 1 - F 4 10.95 0.66 0.077 14. LP ( 2) F 3 / 75. BD*( 1) C 1 - F 5 13.29 0.66 0.085 15. LP ( 3) F 3 / 24. RY*( 3) C 1 1.14 1.18 0.033 15. LP ( 3) F 3 / 27. RY*( 6) C 1 1.18 2.53 0.050 15. LP ( 3) F 3 / 72. BD*( 1) C 1 - F 2 16.12 0.66 0.094 15. LP ( 3) F 3 / 74. BD*( 1) C 1 - F 4 5.29 0.66 0.054 15. LP ( 3) F 3 / 75. BD*( 1) C 1 - F 5 2.94 0.66 0.040 16. LP ( 1) F 4 / 22. RY*( 1) C 1 3.23 1.82 0.069 16. LP ( 1) F 4 / 23. RY*( 2) C 1 3.23 1.82 0.069 16. LP ( 1) F 4 / 24. RY*( 3) C 1 3.23 1.82 0.069 16. LP ( 1) F 4 / 25. RY*( 4) C 1 2.03 2.46 0.063 17. LP ( 2) F 4 / 22. RY*( 1) C 1 0.78 1.18 0.027 17. LP ( 2) F 4 / 23. RY*( 2) C 1 0.94 1.18 0.030 17. LP ( 2) F 4 / 26. RY*( 5) C 1 1.18 2.53 0.050 17. LP ( 2) F 4 / 72. BD*( 1) C 1 - F 2 13.29 0.66 0.085 17. LP ( 2) F 4 / 73. BD*( 1) C 1 - F 3 10.95 0.66 0.077 18. LP ( 3) F 4 / 24. RY*( 3) C 1 1.14 1.18 0.033 18. LP ( 3) F 4 / 27. RY*( 6) C 1 1.18 2.53 0.050 18. LP ( 3) F 4 / 72. BD*( 1) C 1 - F 2 2.94 0.66 0.040 18. LP ( 3) F 4 / 73. BD*( 1) C 1 - F 3 5.29 0.66 0.054 18. LP ( 3) F 4 / 75. BD*( 1) C 1 - F 5 16.12 0.66 0.094 19. LP ( 1) F 5 / 22. RY*( 1) C 1 3.23 1.82 0.069 19. LP ( 1) F 5 / 23. RY*( 2) C 1 3.23 1.82 0.069 19. LP ( 1) F 5 / 24. RY*( 3) C 1 3.23 1.82 0.069 19. LP ( 1) F 5 / 25. RY*( 4) C 1 2.03 2.46 0.063 20. LP ( 2) F 5 / 22. RY*( 1) C 1 0.78 1.18 0.027 20. LP ( 2) F 5 / 23. RY*( 2) C 1 0.94 1.18 0.030 20. LP ( 2) F 5 / 26. RY*( 5) C 1 1.18 2.53 0.050 20. LP ( 2) F 5 / 72. BD*( 1) C 1 - F 2 10.95 0.66 0.077 20. LP ( 2) F 5 / 73. BD*( 1) C 1 - F 3 13.29 0.66 0.085 21. LP ( 3) F 5 / 24. RY*( 3) C 1 1.14 1.18 0.033 21. LP ( 3) F 5 / 27. RY*( 6) C 1 1.18 2.53 0.050 21. LP ( 3) F 5 / 72. BD*( 1) C 1 - F 2 5.29 0.66 0.054 21. LP ( 3) F 5 / 73. BD*( 1) C 1 - F 3 2.94 0.66 0.040 21. LP ( 3) F 5 / 74. BD*( 1) C 1 - F 4 16.12 0.66 0.094 72. BD*( 1) C 1 - F 2 / 22. RY*( 1) C 1 0.75 0.52 0.064 72. BD*( 1) C 1 - F 2 / 23. RY*( 2) C 1 0.75 0.52 0.064 72. BD*( 1) C 1 - F 2 / 24. RY*( 3) C 1 0.75 0.52 0.064 72. BD*( 1) C 1 - F 2 / 28. RY*( 7) C 1 0.56 1.84 0.113 72. BD*( 1) C 1 - F 2 / 29. RY*( 8) C 1 0.56 1.84 0.113 72. BD*( 1) C 1 - F 2 / 30. RY*( 9) C 1 0.56 1.84 0.113 72. BD*( 1) C 1 - F 2 / 31. RY*( 10) C 1 0.80 3.50 0.188 73. BD*( 1) C 1 - F 3 / 22. RY*( 1) C 1 0.75 0.52 0.064 73. BD*( 1) C 1 - F 3 / 23. RY*( 2) C 1 0.75 0.52 0.064 73. BD*( 1) C 1 - F 3 / 24. RY*( 3) C 1 0.75 0.52 0.064 73. BD*( 1) C 1 - F 3 / 28. RY*( 7) C 1 0.56 1.84 0.113 73. BD*( 1) C 1 - F 3 / 29. RY*( 8) C 1 0.56 1.84 0.113 73. BD*( 1) C 1 - F 3 / 30. RY*( 9) C 1 0.56 1.84 0.113 73. BD*( 1) C 1 - F 3 / 31. RY*( 10) C 1 0.80 3.50 0.188 74. BD*( 1) C 1 - F 4 / 22. RY*( 1) C 1 0.75 0.52 0.064 74. BD*( 1) C 1 - F 4 / 23. RY*( 2) C 1 0.75 0.52 0.064 74. BD*( 1) C 1 - F 4 / 24. RY*( 3) C 1 0.75 0.52 0.064 74. BD*( 1) C 1 - F 4 / 28. RY*( 7) C 1 0.56 1.84 0.113 74. BD*( 1) C 1 - F 4 / 29. RY*( 8) C 1 0.56 1.84 0.113 74. BD*( 1) C 1 - F 4 / 30. RY*( 9) C 1 0.56 1.84 0.113 74. BD*( 1) C 1 - F 4 / 31. RY*( 10) C 1 0.80 3.50 0.188 75. BD*( 1) C 1 - F 5 / 22. RY*( 1) C 1 0.75 0.52 0.064 75. BD*( 1) C 1 - F 5 / 23. RY*( 2) C 1 0.75 0.52 0.064 75. BD*( 1) C 1 - F 5 / 24. RY*( 3) C 1 0.75 0.52 0.064 75. BD*( 1) C 1 - F 5 / 28. RY*( 7) C 1 0.56 1.84 0.113 75. BD*( 1) C 1 - F 5 / 29. RY*( 8) C 1 0.56 1.84 0.113 75. BD*( 1) C 1 - F 5 / 30. RY*( 9) C 1 0.56 1.84 0.113 75. BD*( 1) C 1 - F 5 / 31. RY*( 10) C 1 0.80 3.50 0.188 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CF4) 1. BD ( 1) C 1 - F 2 1.99380 -1.07579 73(g),74(g),75(g) 2. BD ( 1) C 1 - F 3 1.99380 -1.07579 72(g),74(g),75(g) 3. BD ( 1) C 1 - F 4 1.99380 -1.07579 72(g),73(g),75(g) 4. BD ( 1) C 1 - F 5 1.99380 -1.07579 72(g),73(g),74(g) 5. CR ( 1) C 1 1.99997 -10.45826 6. CR ( 1) F 2 1.99992 -24.49893 22(v),23(v),24(v) 7. CR ( 1) F 3 1.99992 -24.49893 22(v),23(v),24(v) 8. CR ( 1) F 4 1.99992 -24.49893 22(v),23(v),24(v) 9. CR ( 1) F 5 1.99992 -24.49893 22(v),23(v),24(v) 10. LP ( 1) F 2 1.98722 -1.09165 22(v),23(v),24(v),25(v) 11. LP ( 2) F 2 1.93430 -0.45209 74(v),75(v),26(v),23(v) 22(v) 12. LP ( 3) F 2 1.93430 -0.45209 73(v),75(v),74(v),27(v) 24(v) 13. LP ( 1) F 3 1.98722 -1.09165 22(v),23(v),24(v),25(v) 14. LP ( 2) F 3 1.93430 -0.45209 75(v),74(v),26(v),23(v) 22(v) 15. LP ( 3) F 3 1.93430 -0.45209 72(v),74(v),75(v),27(v) 24(v) 16. LP ( 1) F 4 1.98722 -1.09165 22(v),23(v),24(v),25(v) 17. LP ( 2) F 4 1.93430 -0.45209 72(v),73(v),26(v),23(v) 22(v) 18. LP ( 3) F 4 1.93430 -0.45209 75(v),73(v),72(v),27(v) 24(v) 19. LP ( 1) F 5 1.98722 -1.09165 22(v),23(v),24(v),25(v) 20. LP ( 2) F 5 1.93430 -0.45209 73(v),72(v),26(v),23(v) 22(v) 21. LP ( 3) F 5 1.93430 -0.45209 74(v),72(v),73(v),27(v) 24(v) 22. RY*( 1) C 1 0.02393 0.72752 23. RY*( 2) C 1 0.02393 0.72752 24. RY*( 3) C 1 0.02393 0.72752 25. RY*( 4) C 1 0.00501 1.36902 26. RY*( 5) C 1 0.00345 2.07870 27. RY*( 6) C 1 0.00345 2.07870 28. RY*( 7) C 1 0.00272 2.04946 29. RY*( 8) C 1 0.00272 2.04946 30. RY*( 9) C 1 0.00272 2.04946 31. RY*( 10) C 1 0.00000 3.71026 32. RY*( 1) F 2 0.00063 2.52518 33. RY*( 2) F 2 0.00023 1.80647 34. RY*( 3) F 2 0.00023 1.80647 35. RY*( 4) F 2 0.00007 1.86585 36. RY*( 5) F 2 0.00007 1.86585 37. RY*( 6) F 2 0.00005 2.07053 38. RY*( 7) F 2 0.00001 2.18258 39. RY*( 8) F 2 0.00001 2.15262 40. RY*( 9) F 2 0.00000 2.37489 41. RY*( 10) F 2 0.00001 2.01075 42. RY*( 1) F 3 0.00063 2.52518 43. RY*( 2) F 3 0.00023 1.80647 44. RY*( 3) F 3 0.00023 1.80647 45. RY*( 4) F 3 0.00007 1.86585 46. RY*( 5) F 3 0.00007 1.86585 47. RY*( 6) F 3 0.00005 2.07053 48. RY*( 7) F 3 0.00001 2.18258 49. RY*( 8) F 3 0.00001 2.15262 50. RY*( 9) F 3 0.00000 2.37489 51. RY*( 10) F 3 0.00001 2.01075 52. RY*( 1) F 4 0.00063 2.52518 53. RY*( 2) F 4 0.00023 1.80647 54. RY*( 3) F 4 0.00023 1.80647 55. RY*( 4) F 4 0.00007 1.86585 56. RY*( 5) F 4 0.00007 1.86585 57. RY*( 6) F 4 0.00005 2.07053 58. RY*( 7) F 4 0.00001 2.18258 59. RY*( 8) F 4 0.00001 2.15262 60. RY*( 9) F 4 0.00000 2.37489 61. RY*( 10) F 4 0.00001 2.01075 62. RY*( 1) F 5 0.00063 2.52518 63. RY*( 2) F 5 0.00023 1.80647 64. RY*( 3) F 5 0.00023 1.80647 65. RY*( 4) F 5 0.00007 1.86585 66. RY*( 5) F 5 0.00007 1.86585 67. RY*( 6) F 5 0.00005 2.07053 68. RY*( 7) F 5 0.00001 2.18258 69. RY*( 8) F 5 0.00001 2.15262 70. RY*( 9) F 5 0.00000 2.37489 71. RY*( 10) F 5 0.00001 2.01075 72. BD*( 1) C 1 - F 2 0.12620 0.21143 73(g),74(g),75(g),31(g) 22(g),23(g),24(g),28(g) 29(g),30(g) 73. BD*( 1) C 1 - F 3 0.12620 0.21143 72(g),74(g),75(g),31(g) 22(g),23(g),24(g),28(g) 29(g),30(g) 74. BD*( 1) C 1 - F 4 0.12620 0.21143 75(g),72(g),73(g),31(g) 22(g),23(g),24(g),28(g) 29(g),30(g) 75. BD*( 1) C 1 - F 5 0.12620 0.21143 74(g),72(g),73(g),31(g) 22(g),23(g),24(g),28(g) 29(g),30(g) ------------------------------- Total Lewis 41.39809 ( 98.5669%) Valence non-Lewis 0.50479 ( 1.2019%) Rydberg non-Lewis 0.09713 ( 0.2313%) ------------------------------- Total unit 1 42.00000 (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 --- -11.8294 -11.8292 -11.8292 -0.0018 -0.0017 -0.0012 Low frequencies --- 423.9957 423.9957 616.7992 Diagonal vibrational polarizability: 6.4293105 6.4293105 6.4293105 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E T2 Frequencies -- 423.9957 423.9957 616.7992 Red. masses -- 18.9984 18.9984 18.1846 Frc consts -- 2.0123 2.0123 4.0761 IR Inten -- 0.0000 0.0000 4.5048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.34 2 9 -0.21 -0.20 0.41 -0.35 0.35 0.00 0.33 0.32 -0.07 3 9 0.21 0.20 0.41 0.35 -0.35 0.00 -0.33 -0.34 -0.03 4 9 0.21 -0.20 -0.41 0.35 0.35 0.00 0.34 -0.32 -0.06 5 9 -0.21 0.20 -0.41 -0.35 -0.35 0.00 -0.32 0.34 -0.05 4 5 6 T2 T2 A1 Frequencies -- 616.7992 616.7992 906.2336 Red. masses -- 18.1846 18.1846 18.9984 Frc consts -- 4.0761 4.0761 9.1928 IR Inten -- 4.5048 4.5048 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.02 0.01 0.02 0.34 0.01 0.00 0.00 0.00 2 9 -0.06 0.34 0.31 0.33 -0.03 0.34 -0.29 -0.29 -0.29 3 9 -0.08 0.32 -0.32 0.32 -0.05 -0.35 0.29 0.29 -0.29 4 9 -0.03 -0.34 0.34 -0.33 -0.08 -0.32 0.29 -0.29 0.29 5 9 -0.05 -0.31 -0.35 -0.34 -0.06 0.31 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 1305.7967 1305.7967 1305.7967 Red. masses -- 13.0223 13.0223 13.0223 Frc consts -- 13.0824 13.0824 13.0824 IR Inten -- 387.1737 387.1737 387.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.83 0.14 0.83 -0.39 0.11 -0.16 -0.09 0.91 2 9 -0.15 -0.18 -0.14 -0.11 -0.03 -0.06 -0.05 -0.06 -0.12 3 9 -0.12 -0.15 0.09 -0.08 -0.01 0.03 0.12 0.11 -0.17 4 9 0.01 -0.08 0.02 -0.18 0.15 -0.13 -0.07 0.08 -0.14 5 9 0.03 -0.11 -0.07 -0.16 0.13 0.10 0.10 -0.09 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 Molecular mass: 87.99361 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 319.73304 319.73304 319.73304 X 0.84496 -0.53476 0.00863 Y 0.53259 0.84280 0.07767 Z -0.04881 -0.06103 0.99694 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27089 0.27089 0.27089 Rotational constants (GHZ): 5.64453 5.64453 5.64453 Zero-point vibrational energy 44991.6 (Joules/Mol) 10.75326 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 610.03 610.03 887.44 887.44 887.44 (Kelvin) 1303.87 1878.75 1878.75 1878.75 Zero-point correction= 0.017136 (Hartree/Particle) Thermal correction to Energy= 0.021081 Thermal correction to Enthalpy= 0.022025 Thermal correction to Gibbs Free Energy= -0.007733 Sum of electronic and zero-point Energies= -437.459136 Sum of electronic and thermal Energies= -437.455192 Sum of electronic and thermal Enthalpies= -437.454248 Sum of electronic and thermal Free Energies= -437.484006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.228 12.714 62.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.337 Rotational 0.889 2.981 20.057 Vibrational 11.451 6.753 3.238 Vibration 1 0.786 1.418 0.879 Vibration 2 0.786 1.418 0.879 Vibration 3 0.976 0.996 0.422 Vibration 4 0.976 0.996 0.422 Vibration 5 0.976 0.996 0.422 Q Log10(Q) Ln(Q) Total Bot 0.360635D+04 3.557067 8.190451 Total V=0 0.274948D+12 11.439250 26.339847 Vib (Bot) 0.206105D-07 -7.685911 -17.697464 Vib (Bot) 1 0.412862D+00 -0.384195 -0.884641 Vib (Bot) 2 0.412862D+00 -0.384195 -0.884641 Vib (Bot) 3 0.237897D+00 -0.623612 -1.435919 Vib (Bot) 4 0.237897D+00 -0.623612 -1.435919 Vib (Bot) 5 0.237897D+00 -0.623612 -1.435919 Vib (V=0) 0.157135D+01 0.196272 0.451933 Vib (V=0) 1 0.114843D+01 0.060103 0.138392 Vib (V=0) 2 0.114843D+01 0.060103 0.138392 Vib (V=0) 3 0.105371D+01 0.022721 0.052317 Vib (V=0) 4 0.105371D+01 0.022721 0.052317 Vib (V=0) 5 0.105371D+01 0.022721 0.052317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324438D+08 7.511132 17.295020 Rotational 0.539320D+04 3.731846 8.592894 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 9 -0.000026132 -0.000036955 -0.000064008 3 9 -0.000026130 0.000073911 0.000000000 4 9 0.000078394 -0.000000001 0.000000000 5 9 -0.000026132 -0.000036955 0.000064008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078394 RMS 0.000040482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078394 RMS 0.000041903 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.43636 R2 0.05137 0.43636 R3 0.05137 0.05137 0.43636 R4 0.05137 0.05137 0.05137 0.43636 A1 0.00860 0.00860 -0.00540 -0.01180 0.04431 A2 0.01348 -0.00348 0.01500 -0.02500 -0.01409 A3 0.02634 -0.02114 -0.02340 0.01820 -0.02726 A4 -0.00348 0.01348 0.01500 -0.02500 -0.01409 A5 -0.02114 0.02634 -0.02340 0.01820 -0.02726 A6 -0.02380 -0.02380 0.02220 0.02540 0.03839 D1 -0.01666 -0.01666 -0.01176 0.04508 -0.03701 D2 0.01372 0.01372 -0.03528 0.00784 0.02087 D3 -0.01806 0.03178 -0.01764 0.00392 0.01044 D4 -0.03178 0.01806 0.01764 -0.00392 -0.01044 A2 A3 A4 A5 A6 A2 0.08920 A3 -0.05095 0.17401 A4 0.00534 0.03573 0.08920 A5 0.03573 -0.07495 -0.05095 0.17401 A6 -0.06523 -0.05657 -0.06523 -0.05657 0.20520 D1 -0.04064 0.04272 -0.04064 0.04272 0.03287 D2 -0.02658 0.02727 -0.02658 0.02727 -0.02226 D3 -0.03810 -0.00951 0.01152 0.03678 -0.01113 D4 -0.01152 -0.03678 0.03810 0.00951 0.01113 D1 D2 D3 D4 D1 0.09511 D2 0.00698 0.05897 D3 0.00349 0.02948 0.05930 D4 -0.00349 -0.02948 0.02982 0.05930 ITU= 0 Eigenvalues --- 0.10609 0.12070 0.18401 0.27439 0.27532 Eigenvalues --- 0.41180 0.41184 0.41943 0.59046 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.29D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51218 -0.00008 0.00000 -0.00013 -0.00013 2.51205 R2 2.51218 -0.00008 0.00000 -0.00013 -0.00013 2.51205 R3 2.51218 -0.00008 0.00000 -0.00013 -0.00013 2.51205 R4 2.51218 -0.00008 0.00000 -0.00013 -0.00013 2.51205 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000133 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-2.081642D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3294 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3294 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3294 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.3294 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RB3LYP|6-31G(d,p)|C1F4|BD817|02-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|C,1.96261683,-0.6074767457,0.|F,2 .4057543109,0.0191977167,1.0854411551|F,2.4057307462,-1.8608419228,0.0 00000148|F,0.6332281699,-0.60746016,0.0000001335|F,2.405754093,0.01919 73833,-1.0854414365||Version=EM64W-G09RevD.01|State=1-A1|HF=-437.47627 27|RMSD=2.137e-010|RMSF=4.048e-005|ZeroPoint=0.0171364|Thermal=0.02108 08|Dipole=0.,0.,0.|DipoleDeriv=2.0017642,0.,0.,0.,2.0017642,0.,0.,0.,2 .0017642,-0.3741144,-0.0893289,-0.1547235,-0.0893289,-0.4372744,-0.218 8062,-0.1547235,-0.2188062,-0.6899344,-0.3741077,0.1786506,0.,0.178650 6,-0.8162678,0.,0.,0.,-0.3109477,-0.8794278,0.0000071,0.,0.0000071,-0. 3109477,0.,0.,0.,-0.3109477,-0.3741143,-0.0893288,0.1547234,-0.0893288 ,-0.4372743,0.2188062,0.1547234,0.2188062,-0.6899346|Polar=13.5923626, 0.,13.5923626,0.,0.,13.5923626|PG=TD [O(C1),4C3(F1)]|NImag=0||0.622567 06,0.,0.62256706,0.,0.,0.62256706,-0.10846842,-0.03335750,-0.05777736, 0.12010637,-0.03335750,-0.13205386,-0.08170737,0.05590703,0.15963547,- 0.05777736,-0.08170737,-0.22640300,0.09683463,0.13694123,0.31776425,-0 .10846591,0.06671231,0.,0.01738056,-0.00546640,-0.00089862,0.12010216, 0.06671231,-0.27357888,0.00000002,0.00350969,-0.05506209,-0.03529392,- 0.11180957,0.39683085,0.,0.00000002,-0.08488049,0.00428354,-0.04995188 ,-0.00584542,0.00000001,-0.00000004,0.08057308,-0.29716431,0.00000265, 0.00000002,-0.04639914,-0.01903805,-0.03297620,-0.04639737,0.03807788, 0.,0.43635993,0.00000265,-0.08488049,0.,-0.02801415,0.00871761,-0.0126 1105,0.05603006,-0.01312783,0.,-0.00000444,0.08057308,0.00000002,0.,-0 .08488049,-0.04852325,-0.01261085,-0.00584541,0.,0.,0.01599826,-0.0000 0004,0.,0.08057308,-0.10846840,-0.03335746,0.05777735,0.01738063,0.001 95492,-0.00518245,0.01738056,0.00350969,-0.00428355,-0.04639912,-0.028 01412,0.04852326,0.12010633,-0.03335746,-0.13205381,0.08170735,0.00195 492,0.01876286,-0.00732890,-0.00546640,-0.05506206,0.04995190,-0.01903 804,0.00871762,0.01261085,0.05590698,0.15963539,0.05777735,0.08170735, -0.22640307,0.00518243,0.00732887,-0.07967043,0.00089862,0.03529394,-0 .00584544,0.03297622,0.01261105,-0.00584544,-0.09683461,-0.13694120,0. 31776438||0.,0.,0.,0.00002613,0.00003695,0.00006401,0.00002613,-0.0000 7391,0.,-0.00007839,0.,0.,0.00002613,0.00003695,-0.00006401|||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 09:22:31 2018.