Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6588. 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-2017 ****************************************** %chk=H:\molecular modelling 2\clf3 pt 3.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; -------- help ,me -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F -1.13636 0.49242 0. Cl -2.70636 0.49242 0. F -3.49136 1.85126 0.04745 F -3.49136 -0.86641 -0.04745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.57 estimate D2E/DX2 ! ! R2 R(2,3) 1.57 estimate D2E/DX2 ! ! R3 R(2,4) 1.57 estimate D2E/DX2 ! ! A1 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A2 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.136364 0.492424 0.000000 2 17 0 -2.706364 0.492424 0.000000 3 9 0 -3.491364 1.851256 0.047451 4 9 0 -3.491364 -0.866407 -0.047451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 Cl 1.570000 0.000000 3 F 2.719320 1.570000 0.000000 4 F 2.719320 1.570000 2.719320 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.570000 0.000000 2 17 0 0.000000 0.000000 0.000000 3 9 0 -1.359660 -0.785000 0.000000 4 9 0 1.359660 -0.785000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1946477 7.1946477 3.5973238 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 201.9960799192 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 8.22D-03 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") Virtual (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=3089966. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.381757242 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") Virtual (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.77380 -24.72310 -24.72310 -24.72310 -9.66641 Alpha occ. eigenvalues -- -7.43357 -7.43357 -7.40841 -1.30007 -1.23266 Alpha occ. eigenvalues -- -1.23266 -0.85708 -0.61827 -0.61827 -0.55079 Alpha occ. eigenvalues -- -0.47075 -0.47075 -0.44971 -0.44971 -0.43335 Alpha occ. eigenvalues -- -0.30829 -0.29712 Alpha virt. eigenvalues -- -0.04007 -0.04007 0.27897 0.38019 0.38019 Alpha virt. eigenvalues -- 0.39178 0.66159 0.66159 0.80864 0.80864 Alpha virt. eigenvalues -- 0.82828 1.11606 1.11606 1.13028 1.20589 Alpha virt. eigenvalues -- 1.21409 1.21409 1.27296 1.27296 1.31227 Alpha virt. eigenvalues -- 1.67016 1.67016 1.67874 1.73242 1.79045 Alpha virt. eigenvalues -- 1.79045 1.79732 1.80024 1.80024 1.81102 Alpha virt. eigenvalues -- 1.89270 1.97584 1.97584 2.14139 2.14139 Alpha virt. eigenvalues -- 2.52264 2.69502 2.69502 3.86619 4.01136 Alpha virt. eigenvalues -- 4.01136 4.40965 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A1')--O Eigenvalues -- -101.77380 -24.72310 -24.72310 -24.72310 -9.66641 1 1 F 1S 0.00002 0.81073 0.00000 0.57331 -0.00002 2 2S 0.00015 0.01585 0.00000 0.01136 0.00020 3 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 4 2PY -0.00003 -0.00039 0.00000 -0.00031 -0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00023 0.01315 0.00000 0.00881 -0.00044 7 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000 8 3PY 0.00003 0.00005 0.00000 0.00001 0.00179 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00011 -0.00672 0.00000 -0.00463 0.00024 11 4YY -0.00010 -0.00697 0.00000 -0.00474 -0.00088 12 4ZZ 0.00012 -0.00675 0.00000 -0.00459 0.00029 13 4XY 0.00000 0.00000 0.00008 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.99601 0.00000 0.00000 0.00000 -0.28481 17 2S 0.01515 0.00000 0.00000 0.00002 1.02285 18 2PX 0.00000 0.00000 0.00016 0.00000 0.00000 19 2PY 0.00000 -0.00016 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.02113 0.00000 0.00000 -0.00068 0.06904 22 3PX 0.00000 0.00000 -0.00056 0.00000 0.00000 23 3PY 0.00000 0.00056 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S 0.00159 0.00000 0.00000 -0.00143 -0.00960 26 4PX 0.00000 0.00000 0.00105 0.00000 0.00000 27 4PY 0.00000 -0.00105 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00772 -0.00040 0.00000 0.00072 -0.01349 30 5YY 0.00772 0.00040 0.00000 0.00072 -0.01349 31 5ZZ 0.00761 0.00000 0.00000 0.00028 -0.01629 32 5XY 0.00000 0.00000 0.00046 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00002 -0.40536 0.70211 0.57331 -0.00002 36 2S 0.00015 -0.00793 0.01373 0.01136 0.00020 37 2PX 0.00003 -0.00015 0.00031 0.00027 0.00010 38 2PY 0.00002 -0.00013 0.00015 0.00016 0.00005 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00023 -0.00657 0.01139 0.00881 -0.00044 41 3PX -0.00002 -0.00007 -0.00009 -0.00001 -0.00155 42 3PY -0.00001 0.00018 0.00007 -0.00001 -0.00090 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00005 0.00341 -0.00601 -0.00471 -0.00060 45 4YY 0.00006 0.00344 -0.00585 -0.00466 -0.00004 46 4ZZ 0.00012 0.00337 -0.00584 -0.00459 0.00029 47 4XY -0.00011 0.00010 -0.00009 -0.00006 -0.00056 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00002 -0.40536 -0.70211 0.57331 -0.00002 51 2S 0.00015 -0.00793 -0.01373 0.01136 0.00020 52 2PX -0.00003 0.00015 0.00031 -0.00027 -0.00010 53 2PY 0.00002 -0.00013 -0.00015 0.00016 0.00005 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00023 -0.00657 -0.01139 0.00881 -0.00044 56 3PX 0.00002 0.00007 -0.00009 0.00001 0.00155 57 3PY -0.00001 0.00018 -0.00007 -0.00001 -0.00090 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00005 0.00341 0.00601 -0.00471 -0.00060 60 4YY 0.00006 0.00344 0.00585 -0.00466 -0.00004 61 4ZZ 0.00012 0.00337 0.00584 -0.00459 0.00029 62 4XY 0.00011 -0.00010 -0.00009 0.00006 0.00056 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A2")--O (A1')--O (E')--O Eigenvalues -- -7.43357 -7.43357 -7.40841 -1.30007 -1.23266 1 1 F 1S 0.00003 0.00000 0.00000 -0.11166 0.00000 2 2S 0.00101 0.00000 0.00000 0.24543 0.00000 3 2PX 0.00000 0.00005 0.00000 0.00000 -0.00421 4 2PY -0.00025 0.00000 0.00000 -0.06198 0.00000 5 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 6 3S -0.00266 0.00000 0.00000 0.23353 0.00000 7 3PX 0.00000 -0.00027 0.00000 0.00000 -0.00416 8 3PY 0.00439 0.00000 0.00000 -0.04105 0.00000 9 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 10 4XX 0.00096 0.00000 0.00000 0.00281 0.00000 11 4YY -0.00193 0.00000 0.00000 0.02021 0.00000 12 4ZZ 0.00093 0.00000 0.00000 0.00059 0.00000 13 4XY 0.00000 0.00073 0.00000 0.00000 0.00134 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00058 0.00000 0.00000 16 2 Cl 1S 0.00000 0.00000 0.00000 0.04271 0.00000 17 2S 0.00000 0.00000 0.00000 -0.18939 0.00000 18 2PX 0.00000 0.99035 0.00000 0.00000 0.07703 19 2PY 0.99035 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.99170 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.37244 0.00000 22 3PX 0.00000 0.03175 0.00000 0.00000 -0.16232 23 3PY 0.03175 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.02630 0.00000 0.00000 25 4S 0.00000 0.00000 0.00000 0.04165 0.00000 26 4PX 0.00000 -0.00581 0.00000 0.00000 0.00214 27 4PY -0.00581 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 -0.00669 0.00000 0.00000 29 5XX -0.00187 0.00000 0.00000 0.01138 0.00000 30 5YY 0.00187 0.00000 0.00000 0.01138 0.00000 31 5ZZ 0.00000 0.00000 0.00000 -0.03342 0.00000 32 5XY 0.00000 -0.00216 0.00000 0.00000 0.03799 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.00002 -0.00003 0.00000 -0.11166 -0.15901 36 2S -0.00051 -0.00087 0.00000 0.24543 0.35545 37 2PX -0.00013 -0.00017 0.00000 0.05367 0.05307 38 2PY -0.00003 -0.00013 0.00000 0.03099 0.03307 39 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 40 3S 0.00133 0.00230 0.00000 0.23353 0.33930 41 3PX 0.00202 0.00322 0.00000 0.03555 0.03202 42 3PY 0.00089 0.00202 0.00000 0.02052 0.02089 43 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 44 4XX 0.00108 0.00077 0.00000 0.01586 0.01772 45 4YY -0.00059 0.00007 0.00000 0.00716 0.01095 46 4ZZ -0.00046 -0.00080 0.00000 0.00059 0.00442 47 4XY 0.00041 0.00144 0.00000 0.00870 0.00811 48 4XZ 0.00000 0.00000 -0.00050 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00029 0.00000 0.00000 50 4 F 1S -0.00002 0.00003 0.00000 -0.11166 0.15901 51 2S -0.00051 0.00087 0.00000 0.24543 -0.35545 52 2PX 0.00013 -0.00017 0.00000 -0.05367 0.05307 53 2PY -0.00003 0.00013 0.00000 0.03099 -0.03307 54 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 55 3S 0.00133 -0.00230 0.00000 0.23353 -0.33930 56 3PX -0.00202 0.00322 0.00000 -0.03555 0.03202 57 3PY 0.00089 -0.00202 0.00000 0.02052 -0.02089 58 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 59 4XX 0.00108 -0.00077 0.00000 0.01586 -0.01772 60 4YY -0.00059 -0.00007 0.00000 0.00716 -0.01095 61 4ZZ -0.00046 0.00080 0.00000 0.00059 -0.00442 62 4XY -0.00041 0.00144 0.00000 -0.00870 0.00811 63 4XZ 0.00000 0.00000 0.00050 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00029 0.00000 0.00000 11 12 13 14 15 (E')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -1.23266 -0.85708 -0.61827 -0.61827 -0.55079 1 1 F 1S -0.18361 0.08501 0.06405 0.00000 0.00000 2 2S 0.41044 -0.18425 -0.12034 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.12662 0.00000 4 2PY -0.07217 -0.12816 -0.38248 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25425 6 3S 0.39179 -0.25343 -0.25603 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.08832 0.00000 8 3PY -0.04408 -0.06482 -0.22603 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16401 10 4XX 0.00758 -0.00080 0.00605 0.00000 0.00000 11 4YY 0.02553 0.01021 0.03230 0.00000 0.00000 12 4ZZ 0.00510 0.00000 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0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 -0.04222 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00055 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00047 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00040 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.56068 52 2PX 0.00000 0.72913 53 2PY 0.00000 0.00000 0.77366 54 2PZ 0.00000 0.00000 0.00000 0.89683 55 3S 0.45528 0.00000 0.00000 0.00000 0.73573 56 3PX 0.00000 0.25592 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.27138 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.32173 0.00000 59 4XX 0.00766 0.00000 0.00000 0.00000 0.00525 60 4YY 0.00464 0.00000 0.00000 0.00000 0.00140 61 4ZZ 0.00139 0.00000 0.00000 0.00000 -0.00315 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.36726 57 3PY 0.00000 0.38399 58 3PZ 0.00000 0.00000 0.46338 59 4XX 0.00000 0.00000 0.00000 0.00436 60 4YY 0.00000 0.00000 0.00000 0.00025 0.00239 61 4ZZ 0.00000 0.00000 0.00000 0.00025 0.00029 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00087 62 4XY 0.00000 0.00145 63 4XZ 0.00000 0.00000 0.00134 64 4YZ 0.00000 0.00000 0.00000 0.00045 Gross orbital populations: 1 1 1 F 1S 1.99332 2 2S 0.95963 3 2PX 1.09312 4 2PY 0.98201 5 2PZ 1.21432 6 3S 0.96238 7 3PX 0.72720 8 3PY 0.57201 9 3PZ 0.76045 10 4XX 0.00891 11 4YY 0.04019 12 4ZZ 0.00468 13 4XY 0.00510 14 4XZ 0.00002 15 4YZ 0.00566 16 2 Cl 1S 1.99873 17 2S 1.99059 18 2PX 1.98620 19 2PY 1.98620 20 2PZ 1.99472 21 3S 1.68437 22 3PX 0.72483 23 3PY 0.72483 24 3PZ 1.53378 25 4S 0.43657 26 4PX 0.13076 27 4PY 0.13076 28 4PZ 0.47501 29 5XX 0.02584 30 5YY 0.02584 31 5ZZ 0.03094 32 5XY 0.07793 33 5XZ 0.02756 34 5YZ 0.02756 35 3 F 1S 1.99332 36 2S 0.95963 37 2PX 1.00979 38 2PY 1.06534 39 2PZ 1.21432 40 3S 0.96238 41 3PX 0.61080 42 3PY 0.68840 43 3PZ 0.76045 44 4XX 0.03212 45 4YY 0.01648 46 4ZZ 0.00468 47 4XY 0.00560 48 4XZ 0.00425 49 4YZ 0.00143 50 4 F 1S 1.99332 51 2S 0.95963 52 2PX 1.00979 53 2PY 1.06534 54 2PZ 1.21432 55 3S 0.96238 56 3PX 0.61080 57 3PY 0.68840 58 3PZ 0.76045 59 4XX 0.03212 60 4YY 0.01648 61 4ZZ 0.00468 62 4XY 0.00560 63 4XZ 0.00425 64 4YZ 0.00143 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.461357 -0.144252 0.005943 0.005943 2 Cl -0.144252 16.445780 -0.144252 -0.144252 3 F 0.005943 -0.144252 9.461357 0.005943 4 F 0.005943 -0.144252 0.005943 9.461357 Mulliken charges: 1 1 F -0.328992 2 Cl 0.986976 3 F -0.328992 4 F -0.328992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.328992 2 Cl 0.986976 3 F -0.328992 4 F -0.328992 Electronic spatial extent (au): = 298.1933 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= -27.8330 YY= -27.8330 ZZ= -25.7499 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6943 YY= -0.6943 ZZ= 1.3887 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.9539 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.9539 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.8453 YYYY= -125.8453 ZZZZ= -19.1647 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.9484 XXZZ= -23.5176 YYZZ= -23.5176 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.019960799192D+02 E-N=-2.211155591162D+03 KE= 7.571512269408D+02 Symmetry A1 KE= 5.494190510923D+02 Symmetry A2 KE= 6.327817481916D+00 Symmetry B1 KE= 1.416393438275D+02 Symmetry B2 KE= 5.976501453909D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -101.773801 136.909699 2 (E')--O -24.723102 37.080174 3 (E')--O -24.723102 37.080174 4 (A1')--O -24.723098 37.082400 5 (A1')--O -9.666412 21.570707 6 (E')--O -7.433574 20.529975 7 (E')--O -7.433574 20.529975 8 (A2")--O -7.408409 20.575644 9 (A1')--O -1.300070 3.400310 10 (E')--O -1.232659 3.755243 11 (E')--O -1.232659 3.755243 12 (A1')--O -0.857083 4.114440 13 (E')--O -0.618268 3.165081 14 (E')--O -0.618268 3.165081 15 (A2")--O -0.550789 2.518797 16 (E')--O -0.470746 2.998888 17 (E')--O -0.470746 2.998888 18 (E")--O -0.449713 3.163909 19 (E")--O -0.449713 3.163909 20 (A2')--O -0.433346 3.290311 21 (A1')--O -0.308293 4.102607 22 (A2")--O -0.297120 3.624158 23 (E')--V -0.040073 4.040419 24 (E')--V -0.040073 4.040419 25 (A1')--V 0.278975 1.951881 26 (E')--V 0.380195 2.602666 27 (E')--V 0.380195 2.602666 28 (A2")--V 0.391781 2.398587 29 (E")--V 0.661590 2.900478 30 (E")--V 0.661590 2.900478 31 (E')--V 0.808644 3.181536 32 (E')--V 0.808644 3.181536 33 (A1')--V 0.828279 2.854718 34 (E')--V 1.116058 3.810725 35 (E')--V 1.116058 3.810725 36 (A1')--V 1.130285 3.964894 37 (A2')--V 1.205888 4.710492 38 (E")--V 1.214095 4.333856 39 (E")--V 1.214095 4.333856 40 (E')--V 1.272961 4.299490 41 (E')--V 1.272961 4.299490 42 (A2")--V 1.312267 4.536203 43 (E')--V 1.670158 3.301761 44 (E')--V 1.670158 3.301761 45 (A1')--V 1.678738 3.153072 46 (A2')--V 1.732424 2.834280 47 (E")--V 1.790453 2.803815 48 (E")--V 1.790453 2.803815 49 (A1")--V 1.797321 2.802309 50 (E')--V 1.800237 2.816607 51 (E')--V 1.800237 2.816607 52 (A1')--V 1.811022 2.883532 53 (A2")--V 1.892699 3.188073 54 (E")--V 1.975837 3.255950 55 (E")--V 1.975837 3.255950 56 (E')--V 2.141394 3.896784 57 (E')--V 2.141394 3.896784 58 (A1')--V 2.522644 6.335739 59 (E')--V 2.695018 5.744974 60 (E')--V 2.695018 5.744974 61 (A1')--V 3.866192 11.454897 62 (E')--V 4.011363 11.619936 63 (E')--V 4.011363 11.619936 64 (A1')--V 4.409653 14.002365 Total kinetic energy from orbitals= 7.571512269408D+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: help ,me Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99998 -24.55967 2 F 1 S Val( 2S) 1.93921 -1.28664 3 F 1 S Ryd( 3S) 0.00187 1.70650 4 F 1 S Ryd( 4S) 0.00001 3.65258 5 F 1 px Val( 2p) 1.86869 -0.43491 6 F 1 px Ryd( 3p) 0.00008 1.32389 7 F 1 py Val( 2p) 1.64267 -0.45628 8 F 1 py Ryd( 3p) 0.00046 1.64725 9 F 1 pz Val( 2p) 1.99254 -0.43726 10 F 1 pz Ryd( 3p) 0.00009 1.23741 11 F 1 dxy Ryd( 3d) 0.00228 1.90717 12 F 1 dxz Ryd( 3d) 0.00000 1.80013 13 F 1 dyz Ryd( 3d) 0.00187 1.88828 14 F 1 dx2y2 Ryd( 3d) 0.00158 2.18567 15 F 1 dz2 Ryd( 3d) 0.00067 1.93097 16 Cl 2 S Cor( 1S) 2.00000 -99.32184 17 Cl 2 S Cor( 2S) 1.99997 -12.05485 18 Cl 2 S Val( 3S) 1.99392 -0.86661 19 Cl 2 S Ryd( 4S) 0.03751 0.34136 20 Cl 2 S Ryd( 5S) 0.00001 4.23615 21 Cl 2 px Cor( 2p) 1.99998 -7.42835 22 Cl 2 px Val( 3p) 0.74918 -0.31516 23 Cl 2 px Ryd( 4p) 0.01185 0.44287 24 Cl 2 py Cor( 2p) 1.99998 -7.42835 25 Cl 2 py Val( 3p) 0.74918 -0.31516 26 Cl 2 py Ryd( 4p) 0.01185 0.44287 27 Cl 2 pz Cor( 2p) 1.99999 -7.40598 28 Cl 2 pz Val( 3p) 1.99577 -0.42135 29 Cl 2 pz Ryd( 4p) 0.00308 0.39391 30 Cl 2 dxy Ryd( 3d) 0.02300 0.86737 31 Cl 2 dxz Ryd( 3d) 0.00881 0.74500 32 Cl 2 dyz Ryd( 3d) 0.00881 0.74500 33 Cl 2 dx2y2 Ryd( 3d) 0.02300 0.86737 34 Cl 2 dz2 Ryd( 3d) 0.02807 0.83999 35 F 3 S Cor( 1S) 1.99998 -24.55967 36 F 3 S Val( 2S) 1.93921 -1.28664 37 F 3 S Ryd( 3S) 0.00187 1.70650 38 F 3 S Ryd( 4S) 0.00001 3.65258 39 F 3 px Val( 2p) 1.69917 -0.45093 40 F 3 px Ryd( 3p) 0.00037 1.56641 41 F 3 py Val( 2p) 1.81218 -0.44025 42 F 3 py Ryd( 3p) 0.00018 1.40473 43 F 3 pz Val( 2p) 1.99254 -0.43726 44 F 3 pz Ryd( 3p) 0.00009 1.23741 45 F 3 dxy Ryd( 3d) 0.00176 2.11604 46 F 3 dxz Ryd( 3d) 0.00140 1.86625 47 F 3 dyz Ryd( 3d) 0.00047 1.82217 48 F 3 dx2y2 Ryd( 3d) 0.00211 1.97680 49 F 3 dz2 Ryd( 3d) 0.00067 1.93097 50 F 4 S Cor( 1S) 1.99998 -24.55967 51 F 4 S Val( 2S) 1.93921 -1.28664 52 F 4 S Ryd( 3S) 0.00187 1.70650 53 F 4 S Ryd( 4S) 0.00001 3.65258 54 F 4 px Val( 2p) 1.69917 -0.45093 55 F 4 px Ryd( 3p) 0.00037 1.56641 56 F 4 py Val( 2p) 1.81218 -0.44025 57 F 4 py Ryd( 3p) 0.00018 1.40473 58 F 4 pz Val( 2p) 1.99254 -0.43726 59 F 4 pz Ryd( 3p) 0.00009 1.23741 60 F 4 dxy Ryd( 3d) 0.00176 2.11604 61 F 4 dxz Ryd( 3d) 0.00140 1.86625 62 F 4 dyz Ryd( 3d) 0.00047 1.82217 63 F 4 dx2y2 Ryd( 3d) 0.00211 1.97680 64 F 4 dz2 Ryd( 3d) 0.00067 1.93097 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.45202 1.99998 7.44311 0.00893 9.45202 Cl 2 1.35605 9.99993 5.48804 0.15598 15.64395 F 3 -0.45202 1.99998 7.44311 0.00893 9.45202 F 4 -0.45202 1.99998 7.44311 0.00893 9.45202 ======================================================================= * Total * 0.00000 15.99987 27.81736 0.18277 44.00000 Natural Population -------------------------------------------------------- Core 15.99987 ( 99.9992% of 16) Valence 27.81736 ( 99.3477% of 28) Natural Minimal Basis 43.81723 ( 99.5846% of 44) Natural Rydberg Basis 0.18277 ( 0.4154% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.94)2p( 5.50)3d( 0.01) Cl 2 [core]3S( 1.99)3p( 3.49)4S( 0.04)3d( 0.09)4p( 0.03) F 3 [core]2S( 1.94)2p( 5.50)3d( 0.01) F 4 [core]2S( 1.94)2p( 5.50)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 42.88569 1.11431 8 2 0 12 4 2 0.72 2(2) 1.90 42.88569 1.11431 8 2 0 12 4 2 0.72 3(1) 1.80 43.35234 0.64766 8 3 0 11 0 3 0.10 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99987 ( 99.999% of 16) Valence Lewis 27.35246 ( 97.687% of 28) ================== ============================ Total Lewis 43.35234 ( 98.528% of 44) ----------------------------------------------------- Valence non-Lewis 0.54526 ( 1.239% of 44) Rydberg non-Lewis 0.10241 ( 0.233% of 44) ================== ============================ Total non-Lewis 0.64766 ( 1.472% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92197) BD ( 1) F 1 -Cl 2 ( 80.69%) 0.8983* F 1 s( 14.30%)p 5.98( 85.56%)d 0.01( 0.14%) 0.0000 -0.3781 -0.0081 -0.0020 0.0000 0.0000 0.9250 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0310 0.0206 ( 19.31%) 0.4395*Cl 2 s( 20.09%)p 3.29( 66.08%)d 0.69( 13.83%) 0.0000 0.0000 -0.0175 0.4479 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.8090 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0768 0.3639 2. (1.92197) BD ( 1)Cl 2 - F 3 ( 19.31%) 0.4395*Cl 2 s( 20.09%)p 3.29( 66.08%)d 0.69( 13.83%) 0.0000 0.0000 0.0175 -0.4479 0.0010 0.0000 -0.7006 0.0689 0.0000 -0.4045 0.0398 0.0000 0.0000 0.0000 0.0665 0.0000 0.0000 0.0384 -0.3639 ( 80.69%) 0.8983* F 3 s( 14.30%)p 5.98( 85.56%)d 0.01( 0.14%) 0.0000 0.3781 0.0081 0.0020 0.8011 -0.0031 0.4625 -0.0018 0.0000 0.0000 0.0268 0.0000 0.0000 0.0155 -0.0206 3. (1.92197) BD ( 1)Cl 2 - F 4 ( 19.31%) 0.4395*Cl 2 s( 20.09%)p 3.29( 66.08%)d 0.69( 13.83%) 0.0000 0.0000 -0.0175 0.4479 -0.0010 0.0000 -0.7006 0.0689 0.0000 0.4045 -0.0398 0.0000 0.0000 0.0000 0.0665 0.0000 0.0000 -0.0384 0.3639 ( 80.69%) 0.8983* F 4 s( 14.30%)p 5.98( 85.56%)d 0.01( 0.14%) 0.0000 -0.3781 -0.0081 -0.0020 0.8011 -0.0031 -0.4625 0.0018 0.0000 0.0000 0.0268 0.0000 0.0000 -0.0155 0.0206 4. (1.99998) CR ( 1) F 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 5. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99997) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99837) LP ( 1) F 1 s( 85.70%)p 0.17( 14.30%)d 0.00( 0.00%) 0.0000 0.9257 -0.0045 -0.0006 0.0000 0.0000 0.3782 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0009 13. (1.99404) LP ( 2) F 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 0.0000 -0.0274 0.0000 0.0000 14. (1.87086) LP ( 3) F 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0340 0.0000 0.0000 0.0000 0.0000 15. (1.99881) LP ( 1)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99794) LP ( 2)Cl 2 s( 99.79%)p 0.00( 0.00%)d 0.00( 0.21%) 0.0000 0.0000 0.9989 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0459 17. (1.99837) LP ( 1) F 3 s( 85.70%)p 0.17( 14.30%)d 0.00( 0.00%) 0.0000 0.9257 -0.0045 -0.0006 -0.3275 0.0035 -0.1891 0.0020 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.0021 0.0009 18. (1.99404) LP ( 2) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 0.0237 0.0137 0.0000 0.0000 19. (1.87086) 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 -0.4997 -0.0007 0.8655 0.0013 0.0000 0.0000 0.0170 0.0000 0.0000 -0.0295 0.0000 20. (1.99837) LP ( 1) F 4 s( 85.70%)p 0.17( 14.30%)d 0.00( 0.00%) 0.0000 0.9257 -0.0045 -0.0006 0.3275 -0.0035 -0.1891 0.0020 0.0000 0.0000 0.0036 0.0000 0.0000 -0.0021 0.0009 21. (1.99404) LP ( 2) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 -0.0237 0.0137 0.0000 0.0000 22. (1.87086) 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 0.4997 0.0007 0.8655 0.0013 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.0295 0.0000 23. (0.00213) RY*( 1) F 1 s( 73.66%)p 0.25( 18.46%)d 0.11( 7.88%) 0.0000 0.0027 0.8577 -0.0292 0.0000 0.0000 -0.0043 -0.4297 0.0000 0.0000 0.0000 0.0000 0.0000 0.2486 0.1303 24. (0.00042) RY*( 2) F 1 s( 0.00%)p 1.00( 11.83%)d 7.45( 88.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.3430 0.0000 0.0000 0.9390 0.0000 0.0000 25. (0.00019) RY*( 3) F 1 s( 0.00%)p 1.00( 39.69%)d 1.52( 60.31%) 0.0000 0.0000 0.0000 0.0000 0.0274 -0.6294 0.0000 0.0000 0.0000 0.0000 0.7766 0.0000 0.0000 0.0000 0.0000 26. (0.00008) RY*( 4) F 1 s( 15.71%)p 4.13( 64.88%)d 1.24( 19.41%) 27. (0.00005) RY*( 5) F 1 s( 0.00%)p 1.00( 88.24%)d 0.13( 11.76%) 28. (0.00002) RY*( 6) F 1 s( 7.26%)p 0.12( 0.90%)d12.65( 91.84%) 29. (0.00000) RY*( 7) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 60.42%)d 0.66( 39.58%) 31. (0.00000) RY*( 9) F 1 s( 97.07%)p 0.02( 1.76%)d 0.01( 1.16%) 32. (0.00000) RY*(10) F 1 s( 6.30%)p 2.24( 14.13%)d12.63( 79.57%) 33. (0.03639) RY*( 1)Cl 2 s( 0.00%)p 1.00( 28.80%)d 2.47( 71.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1313 0.5204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8438 0.0000 0.0000 0.0000 0.0000 34. (0.03639) RY*( 2)Cl 2 s( 0.00%)p 1.00( 28.80%)d 2.47( 71.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1313 0.5204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8438 0.0000 35. (0.00881) RY*( 3)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 36. (0.00881) RY*( 4)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 37. (0.00149) RY*( 5)Cl 2 s( 0.00%)p 1.00( 72.08%)d 0.39( 27.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0333 0.8484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5284 0.0000 0.0000 0.0000 0.0000 38. (0.00149) RY*( 6)Cl 2 s( 0.00%)p 1.00( 72.08%)d 0.39( 27.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0333 0.8484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5284 0.0000 39. (0.00028) RY*( 7)Cl 2 s( 41.05%)p 0.00( 0.00%)d 1.44( 58.95%) 0.0000 0.0000 0.0343 0.6254 0.1348 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 -0.7678 40. (0.00004) RY*( 8)Cl 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 9)Cl 2 s( 98.89%)p 0.00( 0.00%)d 0.01( 1.11%) 42. (0.00213) RY*( 1) F 3 s( 73.66%)p 0.25( 18.46%)d 0.11( 7.88%) 0.0000 0.0027 0.8577 -0.0292 0.0037 0.3721 0.0022 0.2148 0.0000 0.0000 -0.2153 0.0000 0.0000 -0.1243 0.1303 43. (0.00042) RY*( 2) F 3 s( 0.00%)p 1.00( 11.83%)d 7.45( 88.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.3430 0.0000 0.8132 0.4695 0.0000 0.0000 44. (0.00019) RY*( 3) F 3 s( 0.00%)p 1.00( 39.69%)d 1.52( 60.31%) 0.0000 0.0000 0.0000 0.0000 -0.0137 0.3147 0.0237 -0.5451 0.0000 0.0000 -0.3883 0.0000 0.0000 0.6725 0.0000 45. (0.00008) RY*( 4) F 3 s( 15.71%)p 4.13( 64.88%)d 1.24( 19.41%) 46. (0.00005) RY*( 5) F 3 s( 0.00%)p 1.00( 88.24%)d 0.13( 11.76%) 47. (0.00002) RY*( 6) F 3 s( 7.26%)p 0.12( 0.90%)d12.65( 91.84%) 48. (0.00000) RY*( 7) F 3 s( 96.90%)p 0.02( 2.12%)d 0.01( 0.98%) 49. (0.00000) RY*( 8) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*( 9) F 3 s( 0.42%)p99.99( 59.20%)d96.10( 40.38%) 51. (0.00000) RY*(10) F 3 s( 6.06%)p 2.48( 15.00%)d13.04( 78.94%) 52. (0.00213) RY*( 1) F 4 s( 73.66%)p 0.25( 18.46%)d 0.11( 7.88%) 0.0000 0.0027 0.8577 -0.0292 -0.0037 -0.3721 0.0022 0.2148 0.0000 0.0000 0.2153 0.0000 0.0000 -0.1243 0.1303 53. (0.00042) RY*( 2) F 4 s( 0.00%)p 1.00( 11.83%)d 7.45( 88.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.3430 0.0000 0.8132 -0.4695 0.0000 0.0000 54. (0.00019) RY*( 3) F 4 s( 0.00%)p 1.00( 39.69%)d 1.52( 60.31%) 0.0000 0.0000 0.0000 0.0000 0.0137 -0.3147 0.0237 -0.5451 0.0000 0.0000 0.3883 0.0000 0.0000 0.6725 0.0000 55. (0.00008) RY*( 4) F 4 s( 15.71%)p 4.13( 64.88%)d 1.24( 19.41%) 56. (0.00005) RY*( 5) F 4 s( 0.00%)p 1.00( 88.24%)d 0.13( 11.76%) 57. (0.00002) RY*( 6) F 4 s( 7.26%)p 0.12( 0.90%)d12.65( 91.84%) 58. (0.00000) RY*( 7) F 4 s( 96.90%)p 0.02( 2.12%)d 0.01( 0.98%) 59. (0.00000) RY*( 8) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00000) RY*( 9) F 4 s( 0.42%)p99.99( 59.20%)d96.10( 40.38%) 61. (0.00000) RY*(10) F 4 s( 6.06%)p 2.48( 15.00%)d13.04( 78.94%) 62. (0.18175) BD*( 1) F 1 -Cl 2 ( 19.31%) 0.4395* F 1 s( 14.30%)p 5.98( 85.56%)d 0.01( 0.14%) 0.0000 0.3781 0.0081 0.0020 0.0000 0.0000 -0.9250 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 -0.0206 ( 80.69%) -0.8983*Cl 2 s( 20.09%)p 3.29( 66.08%)d 0.69( 13.83%) 0.0000 0.0000 0.0175 -0.4479 0.0010 0.0000 0.0000 0.0000 0.0000 0.8090 -0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0768 -0.3639 63. (0.18175) BD*( 1)Cl 2 - F 3 ( 80.69%) 0.8983*Cl 2 s( 20.09%)p 3.29( 66.08%)d 0.69( 13.83%) 0.0000 0.0000 0.0175 -0.4479 0.0010 0.0000 -0.7006 0.0689 0.0000 -0.4045 0.0398 0.0000 0.0000 0.0000 0.0665 0.0000 0.0000 0.0384 -0.3639 ( 19.31%) -0.4395* F 3 s( 14.30%)p 5.98( 85.56%)d 0.01( 0.14%) 0.0000 0.3781 0.0081 0.0020 0.8011 -0.0031 0.4625 -0.0018 0.0000 0.0000 0.0268 0.0000 0.0000 0.0155 -0.0206 64. (0.18175) BD*( 1)Cl 2 - F 4 ( 80.69%) 0.8983*Cl 2 s( 20.09%)p 3.29( 66.08%)d 0.69( 13.83%) 0.0000 0.0000 -0.0175 0.4479 -0.0010 0.0000 -0.7006 0.0689 0.0000 0.4045 -0.0398 0.0000 0.0000 0.0000 0.0665 0.0000 0.0000 -0.0384 0.3639 ( 19.31%) -0.4395* F 4 s( 14.30%)p 5.98( 85.56%)d 0.01( 0.14%) 0.0000 -0.3781 -0.0081 -0.0020 0.8011 -0.0031 -0.4625 0.0018 0.0000 0.0000 0.0268 0.0000 0.0000 -0.0155 0.0206 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) F 1 -Cl 2 90.0 270.0 -- -- -- 90.0 270.0 180.0 2. BD ( 1)Cl 2 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 3. BD ( 1)Cl 2 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 13. LP ( 2) F 1 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) F 1 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 1)Cl 2 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 120.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 62. BD*( 1) F 1 -Cl 2 90.0 270.0 -- -- -- 90.0 270.0 180.0 63. BD*( 1)Cl 2 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 64. BD*( 1)Cl 2 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) F 1 -Cl 2 / 39. RY*( 7)Cl 2 0.87 1.58 0.034 1. BD ( 1) F 1 -Cl 2 / 42. RY*( 1) F 3 1.04 2.50 0.046 1. BD ( 1) F 1 -Cl 2 / 52. RY*( 1) F 4 1.04 2.50 0.046 1. BD ( 1) F 1 -Cl 2 / 63. BD*( 1)Cl 2 - F 3 29.93 0.85 0.146 1. BD ( 1) F 1 -Cl 2 / 64. BD*( 1)Cl 2 - F 4 29.93 0.85 0.146 2. BD ( 1)Cl 2 - F 3 / 23. RY*( 1) F 1 1.04 2.50 0.046 2. BD ( 1)Cl 2 - F 3 / 39. RY*( 7)Cl 2 0.87 1.58 0.034 2. BD ( 1)Cl 2 - F 3 / 52. RY*( 1) F 4 1.04 2.50 0.046 2. BD ( 1)Cl 2 - F 3 / 62. BD*( 1) F 1 -Cl 2 29.93 0.85 0.146 2. BD ( 1)Cl 2 - F 3 / 64. BD*( 1)Cl 2 - F 4 29.93 0.85 0.146 3. BD ( 1)Cl 2 - F 4 / 23. RY*( 1) F 1 1.04 2.50 0.046 3. BD ( 1)Cl 2 - F 4 / 39. RY*( 7)Cl 2 0.87 1.58 0.034 3. BD ( 1)Cl 2 - F 4 / 42. RY*( 1) F 3 1.04 2.50 0.046 3. BD ( 1)Cl 2 - F 4 / 62. BD*( 1) F 1 -Cl 2 29.93 0.85 0.146 3. BD ( 1)Cl 2 - F 4 / 63. BD*( 1)Cl 2 - F 3 29.93 0.85 0.146 4. CR ( 1) F 1 / 63. BD*( 1)Cl 2 - F 3 0.90 24.66 0.140 4. CR ( 1) F 1 / 64. BD*( 1)Cl 2 - F 4 0.90 24.66 0.140 6. CR ( 2)Cl 2 / 62. BD*( 1) F 1 -Cl 2 0.66 12.16 0.084 6. CR ( 2)Cl 2 / 63. BD*( 1)Cl 2 - F 3 0.66 12.16 0.084 6. CR ( 2)Cl 2 / 64. BD*( 1)Cl 2 - F 4 0.66 12.16 0.084 10. CR ( 1) F 3 / 62. BD*( 1) F 1 -Cl 2 0.90 24.66 0.140 10. CR ( 1) F 3 / 64. BD*( 1)Cl 2 - F 4 0.90 24.66 0.140 11. CR ( 1) F 4 / 62. BD*( 1) F 1 -Cl 2 0.90 24.66 0.140 11. CR ( 1) F 4 / 63. BD*( 1)Cl 2 - F 3 0.90 24.66 0.140 12. LP ( 1) F 1 / 38. RY*( 6)Cl 2 1.07 1.79 0.039 12. LP ( 1) F 1 / 63. BD*( 1)Cl 2 - F 3 3.18 1.25 0.059 12. LP ( 1) F 1 / 64. BD*( 1)Cl 2 - F 4 3.18 1.25 0.059 13. LP ( 2) F 1 / 35. RY*( 3)Cl 2 4.31 1.18 0.064 14. LP ( 3) F 1 / 33. RY*( 1)Cl 2 5.63 1.08 0.071 14. LP ( 3) F 1 / 63. BD*( 1)Cl 2 - F 3 9.67 0.54 0.065 14. LP ( 3) F 1 / 64. BD*( 1)Cl 2 - F 4 9.67 0.54 0.065 15. LP ( 1)Cl 2 / 24. RY*( 2) F 1 0.50 2.18 0.030 15. LP ( 1)Cl 2 / 43. RY*( 2) F 3 0.50 2.18 0.030 15. LP ( 1)Cl 2 / 53. RY*( 2) F 4 0.50 2.18 0.030 16. LP ( 2)Cl 2 / 23. RY*( 1) F 1 0.85 2.62 0.042 16. LP ( 2)Cl 2 / 42. RY*( 1) F 3 0.85 2.62 0.042 16. LP ( 2)Cl 2 / 52. RY*( 1) F 4 0.85 2.62 0.042 16. LP ( 2)Cl 2 / 62. BD*( 1) F 1 -Cl 2 4.26 0.97 0.060 16. LP ( 2)Cl 2 / 63. BD*( 1)Cl 2 - F 3 4.26 0.97 0.060 16. LP ( 2)Cl 2 / 64. BD*( 1)Cl 2 - F 4 4.26 0.97 0.060 17. LP ( 1) F 3 / 37. RY*( 5)Cl 2 0.80 1.79 0.034 17. LP ( 1) F 3 / 62. BD*( 1) F 1 -Cl 2 3.18 1.25 0.059 17. LP ( 1) F 3 / 64. BD*( 1)Cl 2 - F 4 3.18 1.25 0.059 18. LP ( 2) F 3 / 35. RY*( 3)Cl 2 1.08 1.18 0.032 18. LP ( 2) F 3 / 36. RY*( 4)Cl 2 3.23 1.18 0.055 19. LP ( 3) F 3 / 33. RY*( 1)Cl 2 1.41 1.08 0.036 19. LP ( 3) F 3 / 34. RY*( 2)Cl 2 4.23 1.08 0.062 19. LP ( 3) F 3 / 62. BD*( 1) F 1 -Cl 2 9.67 0.54 0.065 19. LP ( 3) F 3 / 64. BD*( 1)Cl 2 - F 4 9.67 0.54 0.065 20. LP ( 1) F 4 / 37. RY*( 5)Cl 2 0.80 1.79 0.034 20. LP ( 1) F 4 / 62. BD*( 1) F 1 -Cl 2 3.18 1.25 0.059 20. LP ( 1) F 4 / 63. BD*( 1)Cl 2 - F 3 3.18 1.25 0.059 21. LP ( 2) F 4 / 35. RY*( 3)Cl 2 1.08 1.18 0.032 21. LP ( 2) F 4 / 36. RY*( 4)Cl 2 3.23 1.18 0.055 22. LP ( 3) F 4 / 33. RY*( 1)Cl 2 1.41 1.08 0.036 22. LP ( 3) F 4 / 34. RY*( 2)Cl 2 4.23 1.08 0.062 22. LP ( 3) F 4 / 62. BD*( 1) F 1 -Cl 2 9.67 0.54 0.065 22. LP ( 3) F 4 / 63. BD*( 1)Cl 2 - F 3 9.67 0.54 0.065 62. BD*( 1) F 1 -Cl 2 / 28. RY*( 6) F 1 0.64 2.37 0.115 62. BD*( 1) F 1 -Cl 2 / 34. RY*( 2)Cl 2 8.41 0.54 0.182 62. BD*( 1) F 1 -Cl 2 / 39. RY*( 7)Cl 2 2.30 0.74 0.122 62. BD*( 1) F 1 -Cl 2 / 42. RY*( 1) F 3 0.58 1.65 0.091 62. BD*( 1) F 1 -Cl 2 / 52. RY*( 1) F 4 0.58 1.65 0.091 63. BD*( 1)Cl 2 - F 3 / 23. RY*( 1) F 1 0.58 1.65 0.091 63. BD*( 1)Cl 2 - F 3 / 33. RY*( 1)Cl 2 6.31 0.54 0.158 63. BD*( 1)Cl 2 - F 3 / 34. RY*( 2)Cl 2 2.10 0.54 0.091 63. BD*( 1)Cl 2 - F 3 / 39. RY*( 7)Cl 2 2.30 0.74 0.122 63. BD*( 1)Cl 2 - F 3 / 47. RY*( 6) F 3 0.64 2.37 0.115 63. BD*( 1)Cl 2 - F 3 / 52. RY*( 1) F 4 0.58 1.65 0.091 64. BD*( 1)Cl 2 - F 4 / 23. RY*( 1) F 1 0.58 1.65 0.091 64. BD*( 1)Cl 2 - F 4 / 33. RY*( 1)Cl 2 6.31 0.54 0.158 64. BD*( 1)Cl 2 - F 4 / 34. RY*( 2)Cl 2 2.10 0.54 0.091 64. BD*( 1)Cl 2 - F 4 / 39. RY*( 7)Cl 2 2.30 0.74 0.122 64. BD*( 1)Cl 2 - F 4 / 42. RY*( 1) F 3 0.58 1.65 0.091 64. BD*( 1)Cl 2 - F 4 / 57. RY*( 6) F 4 0.64 2.37 0.115 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1) F 1 -Cl 2 1.92197 -0.74756 63(g),64(g),42(v),52(v) 39(g) 2. BD ( 1)Cl 2 - F 3 1.92197 -0.74756 62(g),64(g),23(v),52(v) 39(g) 3. BD ( 1)Cl 2 - F 4 1.92197 -0.74756 62(g),63(g),23(v),42(v) 39(g) 4. CR ( 1) F 1 1.99998 -24.55976 63(v),64(v) 5. CR ( 1)Cl 2 2.00000 -99.32184 6. CR ( 2)Cl 2 1.99997 -12.05482 62(g),63(g),64(g) 7. CR ( 3)Cl 2 1.99998 -7.42835 8. CR ( 4)Cl 2 1.99998 -7.42835 9. CR ( 5)Cl 2 1.99999 -7.40597 10. CR ( 1) F 3 1.99998 -24.55976 62(v),64(v) 11. CR ( 1) F 4 1.99998 -24.55976 62(v),63(v) 12. LP ( 1) F 1 1.99837 -1.15132 63(v),64(v),38(v) 13. LP ( 2) F 1 1.99404 -0.43846 35(v) 14. LP ( 3) F 1 1.87086 -0.43617 63(v),64(v),33(v) 15. LP ( 1)Cl 2 1.99881 -0.42264 24(v),43(v),53(v) 16. LP ( 2)Cl 2 1.99794 -0.86578 62(g),63(g),64(g),23(v) 42(v),52(v) 17. LP ( 1) F 3 1.99837 -1.15132 62(v),64(v),37(v) 18. LP ( 2) F 3 1.99404 -0.43846 36(v),35(v) 19. LP ( 3) F 3 1.87086 -0.43617 62(v),64(v),34(v),33(v) 20. LP ( 1) F 4 1.99837 -1.15132 62(v),63(v),37(v) 21. LP ( 2) F 4 1.99404 -0.43846 36(v),35(v) 22. LP ( 3) F 4 1.87086 -0.43617 62(v),63(v),34(v),33(v) 23. RY*( 1) F 1 0.00213 1.75642 24. RY*( 2) F 1 0.00042 1.76148 25. RY*( 3) F 1 0.00019 1.79889 26. RY*( 4) F 1 0.00008 1.41857 27. RY*( 5) F 1 0.00005 1.36542 28. RY*( 6) F 1 0.00002 2.47015 29. RY*( 7) F 1 0.00000 1.80013 30. RY*( 8) F 1 0.00000 1.43343 31. RY*( 9) F 1 0.00000 3.77136 32. RY*( 10) F 1 0.00000 1.70740 33. RY*( 1)Cl 2 0.03639 0.64011 34. RY*( 2)Cl 2 0.03639 0.64011 35. RY*( 3)Cl 2 0.00881 0.74500 36. RY*( 4)Cl 2 0.00881 0.74500 37. RY*( 5)Cl 2 0.00149 0.63842 38. RY*( 6)Cl 2 0.00149 0.63842 39. RY*( 7)Cl 2 0.00028 0.83682 40. RY*( 8)Cl 2 0.00004 0.39520 41. RY*( 9)Cl 2 0.00000 4.17376 42. RY*( 1) F 3 0.00213 1.75642 43. RY*( 2) F 3 0.00042 1.76148 44. RY*( 3) F 3 0.00019 1.79889 45. RY*( 4) F 3 0.00008 1.41857 46. RY*( 5) F 3 0.00005 1.36542 47. RY*( 6) F 3 0.00002 2.47015 48. RY*( 7) F 3 0.00000 3.77565 49. RY*( 8) F 3 0.00000 1.80013 50. RY*( 9) F 3 0.00000 1.44990 51. RY*( 10) F 3 0.00000 1.68664 52. RY*( 1) F 4 0.00213 1.75642 53. RY*( 2) F 4 0.00042 1.76148 54. RY*( 3) F 4 0.00019 1.79889 55. RY*( 4) F 4 0.00008 1.41857 56. RY*( 5) F 4 0.00005 1.36542 57. RY*( 6) F 4 0.00002 2.47015 58. RY*( 7) F 4 0.00000 3.77565 59. RY*( 8) F 4 0.00000 1.80013 60. RY*( 9) F 4 0.00000 1.44990 61. RY*( 10) F 4 0.00000 1.68664 62. BD*( 1) F 1 -Cl 2 0.18175 0.10149 63(g),64(g),34(g),39(g) 28(g),42(v),52(v) 63. BD*( 1)Cl 2 - F 3 0.18175 0.10149 64(g),62(g),33(g),39(g) 34(g),47(g),23(v),52(v) 64. BD*( 1)Cl 2 - F 4 0.18175 0.10149 63(g),62(g),33(g),39(g) 34(g),57(g),23(v),42(v) ------------------------------- Total Lewis 43.35234 ( 98.5280%) Valence non-Lewis 0.54526 ( 1.2392%) Rydberg non-Lewis 0.10241 ( 0.2327%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.132758283 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.000000000 3 9 -0.066379141 0.114902008 0.004012467 4 9 -0.066379142 -0.114902008 -0.004012467 ------------------------------------------------------------------- Cartesian Forces: Max 0.132758283 RMS 0.066379142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132758283 RMS 0.086910697 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.57486 R2 0.00000 0.57486 R3 0.00000 0.00000 0.57486 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.02090 ITU= 0 Eigenvalues --- 0.02090 0.25000 0.25000 0.57486 0.57486 Eigenvalues --- 0.57486 RFO step: Lambda=-8.06599572D-02 EMin= 2.08950904D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.04D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96687 0.13276 0.00000 0.17321 0.17321 3.14008 R2 2.96687 0.13276 0.00000 0.17321 0.17321 3.14008 R3 2.96687 0.13276 0.00000 0.17321 0.17321 3.14008 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.132758 0.000450 NO RMS Force 0.086911 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-4.311449D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.044707 0.492424 0.000000 2 17 0 -2.706364 0.492424 0.000000 3 9 0 -3.537192 1.930584 0.050222 4 9 0 -3.537192 -0.945736 -0.050222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 Cl 1.661656 0.000000 3 F 2.878073 1.661656 0.000000 4 F 2.878073 1.661656 2.878073 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.661656 0.000000 2 17 0 0.000000 0.000000 0.000000 3 9 0 -1.439036 -0.830828 0.000000 4 9 0 1.439036 -0.830828 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4228311 6.4228311 3.2114155 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.8540702168 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 9.47D-03 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 Initial guess from the checkpoint file: "H:\molecular modelling 2\clf3 pt 3.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 (?A) (?A) (?A) (A1') (?A) (?A) (?A) (A2") (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3089966. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.428458918 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0038 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 9 0.052647414 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.000000000 3 9 -0.026323707 0.045566223 0.001591208 4 9 -0.026323707 -0.045566223 -0.001591208 ------------------------------------------------------------------- Cartesian Forces: Max 0.052647414 RMS 0.026323707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052647414 RMS 0.034465823 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.67D-02 DEPred=-4.31D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53741 R2 -0.03745 0.53741 R3 -0.03745 -0.03745 0.53741 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.02090 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02090 0.25000 0.25000 0.46252 0.57486 Eigenvalues --- 0.57486 RFO step: Lambda= 0.00000000D+00 EMin= 2.08950904D-02 Quartic linear search produced a step of 1.07857. Iteration 1 RMS(Cart)= 0.12229883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.87D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14008 0.05265 0.18681 0.00000 0.18681 3.32689 R2 3.14008 0.05265 0.18681 0.00000 0.18681 3.32689 R3 3.14008 0.05265 0.18681 0.00000 0.18681 3.32689 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.052647 0.000450 NO RMS Force 0.034466 0.000300 NO Maximum Displacement 0.186815 0.001800 NO RMS Displacement 0.122299 0.001200 NO Predicted change in Energy=-5.293195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.945849 0.492424 0.000000 2 17 0 -2.706364 0.492424 0.000000 3 9 0 -3.586621 2.016145 0.053210 4 9 0 -3.586621 -1.031297 -0.053210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 Cl 1.760514 0.000000 3 F 3.049300 1.760514 0.000000 4 F 3.049300 1.760514 3.049300 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.760514 0.000000 2 17 0 0.000000 0.000000 0.000000 3 9 0 -1.524650 -0.880257 0.000000 4 9 0 1.524650 -0.880257 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7217619 5.7217619 2.8608809 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 180.1370579711 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.09D-02 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 Initial guess from the checkpoint file: "H:\molecular modelling 2\clf3 pt 3.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 (?A) (?A) (?A) (A1') (?A) (?A) (?A) (A2") (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3089966. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.441479783 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.001536100 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.000000000 3 9 0.000768050 -0.001329491 -0.000046427 4 9 0.000768050 0.001329491 0.000046427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536100 RMS 0.000768050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001536100 RMS 0.001005613 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.30D-02 DEPred=-5.29D-03 R= 2.46D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 8.4853D-01 9.7072D-01 Trust test= 2.46D+00 RLast= 3.24D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47992 R2 -0.09494 0.47992 R3 -0.09494 -0.09494 0.47992 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.02090 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02090 0.25000 0.25000 0.29004 0.57486 Eigenvalues --- 0.57486 RFO step: Lambda= 0.00000000D+00 EMin= 2.08950904D-02 Quartic linear search produced a step of -0.03719. Iteration 1 RMS(Cart)= 0.00454853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.64D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32689 -0.00154 -0.00695 0.00000 -0.00695 3.31994 R2 3.32689 -0.00154 -0.00695 0.00000 -0.00695 3.31994 R3 3.32689 -0.00154 -0.00695 0.00000 -0.00695 3.31994 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.006948 0.001800 NO RMS Displacement 0.004549 0.001200 NO Predicted change in Energy=-1.101615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.949526 0.492424 0.000000 2 17 0 -2.706364 0.492424 0.000000 3 9 0 -3.584782 2.012963 0.053098 4 9 0 -3.584782 -1.028115 -0.053098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 Cl 1.756837 0.000000 3 F 3.042932 1.756837 0.000000 4 F 3.042932 1.756837 3.042932 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.756837 0.000000 2 17 0 0.000000 0.000000 0.000000 3 9 0 -1.521466 -0.878419 0.000000 4 9 0 1.521466 -0.878419 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7457360 5.7457360 2.8728680 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 180.5140498021 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.08D-02 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 Initial guess from the checkpoint file: "H:\molecular modelling 2\clf3 pt 3.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 (?A) (?A) (?A) (A1') (?A) (?A) (?A) (A2") (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=3089966. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -759.441495732 A.U. after 8 cycles NFock= 8 Conv=0.34D-09 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000011067 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.000000000 3 9 -0.000005533 0.000009578 0.000000334 4 9 -0.000005533 -0.000009578 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011067 RMS 0.000005533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011067 RMS 0.000007245 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.59D-05 DEPred=-1.10D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 1.4270D+00 3.6103D-02 Trust test= 1.45D+00 RLast= 1.20D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45747 R2 -0.11739 0.45747 R3 -0.11739 -0.11739 0.45747 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.02090 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02090 0.22268 0.25000 0.25000 0.57486 Eigenvalues --- 0.57486 RFO step: Lambda= 0.00000000D+00 EMin= 2.08950904D-02 Quartic linear search produced a step of -0.00708. Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31994 0.00001 0.00005 0.00000 0.00005 3.31999 R2 3.31994 0.00001 0.00005 0.00000 0.00005 3.31999 R3 3.31994 0.00001 0.00005 0.00000 0.00005 3.31999 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-8.249264D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7568 -DE/DX = 0.0 ! ! R2 R(2,3) 1.7568 -DE/DX = 0.0 ! ! R3 R(2,4) 1.7568 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A2 A(1,2,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,2,4) 120.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.949526 0.492424 0.000000 2 17 0 -2.706364 0.492424 0.000000 3 9 0 -3.584782 2.012963 0.053098 4 9 0 -3.584782 -1.028115 -0.053098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 Cl 1.756837 0.000000 3 F 3.042932 1.756837 0.000000 4 F 3.042932 1.756837 3.042932 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.756837 0.000000 2 17 0 0.000000 0.000000 0.000000 3 9 0 -1.521466 -0.878419 0.000000 4 9 0 1.521466 -0.878419 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7457360 5.7457360 2.8728680 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?B) (?B) (A1') (?A) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?B) (?B) (?C) (?B) (?B) (?D) (?D) (?A) (?A) (?C) Virtual (?B) (?B) (?A) (?B) (?B) (?C) (?D) (?D) (?B) (?B) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?B) (?B) (?C) (?B) (?B) (?A) (?A) (?D) (?D) (?C) (?B) (?B) (?A) (?C) (?D) (?D) (?B) (?B) (?A) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.78994 -24.72844 -24.72844 -24.72844 -9.68414 Alpha occ. eigenvalues -- -7.44962 -7.44962 -7.42923 -1.22390 -1.18476 Alpha occ. eigenvalues -- -1.18476 -0.90200 -0.58241 -0.58241 -0.51562 Alpha occ. eigenvalues -- -0.43875 -0.43875 -0.42740 -0.42740 -0.41924 Alpha occ. eigenvalues -- -0.35762 -0.34683 Alpha virt. eigenvalues -- -0.15020 -0.15020 0.28944 0.35822 0.35822 Alpha virt. eigenvalues -- 0.38547 0.65116 0.65116 0.71951 0.71951 Alpha virt. eigenvalues -- 0.74877 1.07899 1.07899 1.08856 1.16970 Alpha virt. eigenvalues -- 1.20581 1.20581 1.26325 1.26325 1.27764 Alpha virt. eigenvalues -- 1.60773 1.60773 1.62911 1.76748 1.81783 Alpha virt. eigenvalues -- 1.81783 1.82061 1.82123 1.82123 1.82220 Alpha virt. eigenvalues -- 1.86121 1.87811 1.87811 1.98531 1.98531 Alpha virt. eigenvalues -- 2.17914 2.34141 2.34141 3.76695 3.77595 Alpha virt. eigenvalues -- 3.77595 4.22782 Molecular Orbital Coefficients: 1 2 3 4 5 O O O (A1')--O O Eigenvalues -- -101.78994 -24.72844 -24.72844 -24.72844 -9.68414 1 1 F 1S 0.00001 0.81079 0.00000 0.57332 -0.00008 2 2S 0.00008 0.01588 0.00000 0.01120 -0.00017 3 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 4 2PY -0.00005 -0.00030 0.00000 -0.00020 -0.00012 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00014 0.01256 0.00000 0.00894 0.00125 7 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 8 3PY -0.00005 -0.00012 0.00000 -0.00017 0.00096 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00005 -0.00659 0.00000 -0.00468 -0.00002 11 4YY 0.00001 -0.00662 0.00000 -0.00464 -0.00117 12 4ZZ 0.00005 -0.00659 0.00000 -0.00467 -0.00001 13 4XY 0.00000 0.00000 0.00007 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.99601 0.00000 0.00000 -0.00001 -0.28481 17 2S 0.01514 0.00000 0.00000 0.00010 1.02279 18 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 19 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.02097 0.00000 0.00000 -0.00063 0.06990 22 3PX 0.00000 0.00000 -0.00018 0.00000 0.00000 23 3PY 0.00000 0.00018 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S 0.00152 0.00000 0.00000 -0.00138 -0.01096 26 4PX 0.00000 0.00000 0.00082 0.00000 0.00000 27 4PY 0.00000 -0.00082 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00755 -0.00016 0.00000 0.00049 -0.01462 30 5YY 0.00755 0.00016 0.00000 0.00049 -0.01462 31 5ZZ 0.00756 0.00000 0.00000 0.00036 -0.01626 32 5XY 0.00000 0.00000 0.00019 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 -0.40540 0.70217 0.57332 -0.00008 36 2S 0.00008 -0.00794 0.01375 0.01120 -0.00017 37 2PX 0.00004 -0.00011 0.00024 0.00018 0.00010 38 2PY 0.00002 -0.00011 0.00011 0.00010 0.00006 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00014 -0.00628 0.01088 0.00894 0.00125 41 3PX 0.00004 -0.00013 0.00005 0.00015 -0.00083 42 3PY 0.00002 0.00010 0.00013 0.00009 -0.00048 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00002 0.00326 -0.00575 -0.00465 -0.00088 45 4YY 0.00004 0.00334 -0.00569 -0.00467 -0.00031 46 4ZZ 0.00005 0.00330 -0.00571 -0.00467 -0.00001 47 4XY -0.00002 0.00004 0.00000 0.00002 -0.00058 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00001 -0.40540 -0.70217 0.57332 -0.00008 51 2S 0.00008 -0.00794 -0.01375 0.01120 -0.00017 52 2PX -0.00004 0.00011 0.00024 -0.00018 -0.00010 53 2PY 0.00002 -0.00011 -0.00011 0.00010 0.00006 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00014 -0.00628 -0.01088 0.00894 0.00125 56 3PX -0.00004 0.00013 0.00005 -0.00015 0.00083 57 3PY 0.00002 0.00010 -0.00013 0.00009 -0.00048 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00002 0.00326 0.00575 -0.00465 -0.00088 60 4YY 0.00004 0.00334 0.00569 -0.00467 -0.00031 61 4ZZ 0.00005 0.00330 0.00571 -0.00467 -0.00001 62 4XY 0.00002 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0.00409 48 4XZ 0.00199 49 4YZ 0.00066 50 4 F 1S 1.99342 51 2S 0.96123 52 2PX 0.95330 53 2PY 1.06290 54 2PZ 1.21758 55 3S 0.99411 56 3PX 0.63129 57 3PY 0.70115 58 3PZ 0.76735 59 4XX 0.02592 60 4YY 0.01192 61 4ZZ 0.00282 62 4XY 0.00409 63 4XZ 0.00199 64 4YZ 0.00066 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.322640 0.006337 0.000374 0.000374 2 Cl 0.006337 15.991814 0.006337 0.006337 3 F 0.000374 0.006337 9.322640 0.000374 4 F 0.000374 0.006337 0.000374 9.322640 Mulliken charges: 1 1 F -0.329724 2 Cl 0.989173 3 F -0.329724 4 F -0.329724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.329724 2 Cl 0.989173 3 F -0.329724 4 F -0.329724 Electronic spatial extent (au): = 359.6924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9188 YY= -28.9188 ZZ= -25.6864 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0775 YY= -1.0775 ZZ= 2.1549 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.5525 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.5525 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.6961 YYYY= -154.6961 ZZZZ= -18.7384 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.5654 XXZZ= -28.2340 YYZZ= -28.2340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.805140498021D+02 E-N=-2.167720254673D+03 KE= 7.561304753150D+02 Symmetry A1 KE= 5.487242463829D+02 Symmetry A2 KE= 6.396995248989D+00 Symmetry B1 KE= 1.414393034180D+02 Symmetry B2 KE= 5.956993026520D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.789942 136.910242 2 O -24.728438 37.085499 3 O -24.728438 37.085499 4 (A1')--O -24.728436 37.085664 5 O -9.684139 21.570384 6 O -7.449624 20.544051 7 O -7.449624 20.544051 8 (A2")--O -7.429225 20.574891 9 O -1.223896 3.499115 10 O -1.184757 3.823104 11 O -1.184757 3.823104 12 O -0.901999 3.987313 13 O -0.582410 2.944706 14 O -0.582410 2.944706 15 O -0.515616 2.499336 16 O -0.438748 3.063797 17 O -0.438748 3.063797 18 O -0.427400 3.198498 19 O -0.427400 3.198498 20 O -0.419238 3.258494 21 O -0.357615 3.848248 22 O -0.346830 3.512240 23 V -0.150198 3.945613 24 V -0.150198 3.945613 25 V 0.289442 1.837142 26 V 0.358216 2.470581 27 V 0.358216 2.470581 28 V 0.385468 2.508118 29 V 0.651161 2.784368 30 V 0.651161 2.784368 31 V 0.719506 2.921301 32 V 0.719506 2.921301 33 V 0.748768 2.880580 34 V 1.078990 3.585384 35 V 1.078990 3.585384 36 V 1.088565 3.624489 37 V 1.169698 4.659568 38 V 1.205814 4.448152 39 V 1.205814 4.448152 40 V 1.263246 4.361586 41 V 1.263246 4.361586 42 V 1.277638 4.563309 43 V 1.607726 3.386080 44 V 1.607726 3.386080 45 V 1.629106 3.376209 46 V 1.767482 2.800936 47 V 1.817827 2.803706 48 V 1.817827 2.803706 49 V 1.820608 2.800252 50 V 1.821231 2.802310 51 V 1.821231 2.802310 52 V 1.822195 2.819894 53 V 1.861209 2.967070 54 V 1.878109 3.003977 55 V 1.878109 3.003977 56 V 1.985314 3.393040 57 V 1.985314 3.393040 58 V 2.179135 5.307578 59 V 2.341405 4.837153 60 V 2.341405 4.837153 61 V 3.766955 11.042461 62 V 3.775955 11.099611 63 V 3.775955 11.099611 64 V 4.227817 14.396735 Total kinetic energy from orbitals= 7.561304753150D+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: help ,me Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.58617 2 F 1 S Val( 2S) 1.96769 -1.27065 3 F 1 S Ryd( 3S) 0.00163 1.42968 4 F 1 S Ryd( 4S) 0.00008 3.48524 5 F 1 px Val( 2p) 1.88563 -0.41839 6 F 1 px Ryd( 3p) 0.00003 1.26395 7 F 1 py Val( 2p) 1.53888 -0.42104 8 F 1 py Ryd( 3p) 0.00063 1.49986 9 F 1 pz Val( 2p) 1.99589 -0.42081 10 F 1 pz Ryd( 3p) 0.00009 1.19873 11 F 1 dxy Ryd( 3d) 0.00148 1.84107 12 F 1 dxz Ryd( 3d) 0.00000 1.82096 13 F 1 dyz Ryd( 3d) 0.00115 1.82208 14 F 1 dx2y2 Ryd( 3d) 0.00193 1.96719 15 F 1 dz2 Ryd( 3d) 0.00072 1.87216 16 Cl 2 S Cor( 1S) 2.00000 -100.99483 17 Cl 2 S Cor( 2S) 1.99999 -10.46946 18 Cl 2 S Val( 3S) 1.99903 -0.89853 19 Cl 2 S Ryd( 4S) 0.00721 0.55571 20 Cl 2 S Ryd( 5S) 0.00000 4.11497 21 Cl 2 px Cor( 2p) 1.99999 -7.44748 22 Cl 2 px Val( 3p) 0.87386 -0.37968 23 Cl 2 px Ryd( 4p) 0.00791 0.45041 24 Cl 2 py Cor( 2p) 1.99999 -7.44748 25 Cl 2 py Val( 3p) 0.87386 -0.37968 26 Cl 2 py Ryd( 4p) 0.00791 0.45041 27 Cl 2 pz Cor( 2p) 2.00000 -7.42821 28 Cl 2 pz Val( 3p) 1.99818 -0.44696 29 Cl 2 pz Ryd( 4p) 0.00183 0.38510 30 Cl 2 dxy Ryd( 3d) 0.01155 0.98507 31 Cl 2 dxz Ryd( 3d) 0.00429 0.76574 32 Cl 2 dyz Ryd( 3d) 0.00429 0.76574 33 Cl 2 dx2y2 Ryd( 3d) 0.01155 0.98507 34 Cl 2 dz2 Ryd( 3d) 0.01105 0.90553 35 F 3 S Cor( 1S) 1.99999 -24.58617 36 F 3 S Val( 2S) 1.96769 -1.27065 37 F 3 S Ryd( 3S) 0.00163 1.42968 38 F 3 S Ryd( 4S) 0.00008 3.48524 39 F 3 px Val( 2p) 1.62557 -0.42037 40 F 3 px Ryd( 3p) 0.00048 1.44088 41 F 3 py Val( 2p) 1.79895 -0.41905 42 F 3 py Ryd( 3p) 0.00018 1.32292 43 F 3 pz Val( 2p) 1.99589 -0.42081 44 F 3 pz Ryd( 3p) 0.00009 1.19873 45 F 3 dxy Ryd( 3d) 0.00181 1.93566 46 F 3 dxz Ryd( 3d) 0.00086 1.82180 47 F 3 dyz Ryd( 3d) 0.00029 1.82124 48 F 3 dx2y2 Ryd( 3d) 0.00159 1.87260 49 F 3 dz2 Ryd( 3d) 0.00072 1.87216 50 F 4 S Cor( 1S) 1.99999 -24.58617 51 F 4 S Val( 2S) 1.96769 -1.27065 52 F 4 S Ryd( 3S) 0.00163 1.42968 53 F 4 S Ryd( 4S) 0.00008 3.48524 54 F 4 px Val( 2p) 1.62557 -0.42037 55 F 4 px Ryd( 3p) 0.00048 1.44088 56 F 4 py Val( 2p) 1.79895 -0.41905 57 F 4 py Ryd( 3p) 0.00018 1.32292 58 F 4 pz Val( 2p) 1.99589 -0.42081 59 F 4 pz Ryd( 3p) 0.00009 1.19873 60 F 4 dxy Ryd( 3d) 0.00181 1.93566 61 F 4 dxz Ryd( 3d) 0.00086 1.82180 62 F 4 dyz Ryd( 3d) 0.00029 1.82124 63 F 4 dx2y2 Ryd( 3d) 0.00159 1.87260 64 F 4 dz2 Ryd( 3d) 0.00072 1.87216 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.39584 1.99999 7.38810 0.00775 9.39584 Cl 2 1.18752 9.99996 5.74493 0.06760 15.81248 F 3 -0.39584 1.99999 7.38810 0.00775 9.39584 F 4 -0.39584 1.99999 7.38810 0.00775 9.39584 ======================================================================= * Total * 0.00000 15.99993 27.90923 0.09084 44.00000 Natural Population -------------------------------------------------------- Core 15.99993 ( 99.9996% of 16) Valence 27.90923 ( 99.6758% of 28) Natural Minimal Basis 43.90916 ( 99.7935% of 44) Natural Rydberg Basis 0.09084 ( 0.2065% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.97)2p( 5.42)3d( 0.01) Cl 2 [core]3S( 2.00)3p( 3.75)4S( 0.01)3d( 0.04)4p( 0.02) F 3 [core]2S( 1.97)2p( 5.42)3d( 0.01) F 4 [core]2S( 1.97)2p( 5.42)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 42.77962 1.22038 8 2 0 12 4 2 0.70 2(2) 1.90 42.77962 1.22038 8 2 0 12 4 2 0.70 3(1) 1.80 43.22423 0.77577 8 3 0 11 0 3 0.13 4(2) 1.80 43.22423 0.77577 8 3 0 11 0 3 0.13 5(1) 1.70 43.22423 0.77577 8 3 0 11 0 3 0.13 6(2) 1.70 43.22423 0.77577 8 3 0 11 0 3 0.13 7(1) 1.60 43.22423 0.77577 8 3 0 11 0 3 0.13 8(2) 1.60 43.22423 0.77577 8 3 0 11 0 3 0.13 9(1) 1.50 42.17882 1.82118 8 0 0 14 0 2 0.70 10(2) 1.50 42.17882 1.82118 8 0 0 14 0 2 0.70 11(1) 1.80 43.22423 0.77577 8 3 0 11 0 3 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99993 (100.000% of 16) Valence Lewis 27.22430 ( 97.230% of 28) ================== ============================ Total Lewis 43.22423 ( 98.237% of 44) ----------------------------------------------------- Valence non-Lewis 0.71794 ( 1.632% of 44) Rydberg non-Lewis 0.05783 ( 0.131% of 44) ================== ============================ Total non-Lewis 0.77577 ( 1.763% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85847) BD ( 1) F 1 -Cl 2 ( 78.47%) 0.8859* F 1 s( 6.40%)p14.60( 93.43%)d 0.03( 0.17%) 0.0000 -0.2529 -0.0042 -0.0021 0.0000 0.0000 0.9666 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0348 0.0215 ( 21.53%) 0.4640*Cl 2 s( 13.47%)p 4.93( 66.43%)d 1.49( 20.10%) 0.0000 0.0000 -0.0071 0.3669 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.8136 0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 0.4457 2. (1.85847) BD ( 1)Cl 2 - F 3 ( 21.53%) 0.4640*Cl 2 s( 13.47%)p 4.93( 66.43%)d 1.49( 20.10%) 0.0000 0.0000 0.0071 -0.3669 0.0007 0.0000 -0.7046 0.0417 0.0000 -0.4068 0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 0.0242 -0.4457 ( 78.47%) 0.8859* F 3 s( 6.40%)p14.60( 93.43%)d 0.03( 0.17%) 0.0000 0.2529 0.0042 0.0021 0.8371 0.0028 0.4833 0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 0.0174 -0.0215 3. (1.85847) BD ( 1)Cl 2 - F 4 ( 21.53%) 0.4640*Cl 2 s( 13.47%)p 4.93( 66.43%)d 1.49( 20.10%) 0.0000 0.0000 -0.0071 0.3669 -0.0007 0.0000 -0.7046 0.0417 0.0000 0.4068 -0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 -0.0242 0.4457 ( 78.47%) 0.8859* F 4 s( 6.40%)p14.60( 93.43%)d 0.03( 0.17%) 0.0000 -0.2529 -0.0042 -0.0021 0.8371 0.0028 -0.4833 -0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 -0.0174 0.0215 4. (1.99999) CR ( 1) F 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 5. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99941) LP ( 1) F 1 s( 93.58%)p 0.07( 6.42%)d 0.00( 0.00%) 0.0000 0.9674 -0.0019 -0.0006 0.0000 0.0000 0.2532 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0021 13. (1.99685) LP ( 2) F 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 0.0000 -0.0217 0.0000 0.0000 14. (1.88704) LP ( 3) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0000 0.0000 0.0000 0.0000 15. (1.99952) LP ( 1)Cl 2 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 0.0000 0.0000 0.9999 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 16. (1.99947) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0254 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99941) LP ( 1) F 3 s( 93.58%)p 0.07( 6.42%)d 0.00( 0.00%) 0.0000 0.9674 -0.0019 -0.0006 -0.2193 0.0049 -0.1266 0.0028 0.0000 0.0000 0.0012 0.0000 0.0000 0.0007 -0.0021 18. (1.99685) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 0.0188 0.0109 0.0000 0.0000 19. (1.88704) LP ( 3) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.4998 0.0003 0.8657 -0.0005 0.0000 0.0000 0.0136 0.0000 0.0000 -0.0236 0.0000 20. (1.99941) LP ( 1) F 4 s( 93.58%)p 0.07( 6.42%)d 0.00( 0.00%) 0.0000 0.9674 -0.0019 -0.0006 0.2193 -0.0049 -0.1266 0.0028 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0007 -0.0021 21. (1.99685) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 -0.0188 0.0109 0.0000 0.0000 22. (1.88704) LP ( 3) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.4998 -0.0003 0.8657 -0.0005 0.0000 0.0000 -0.0136 0.0000 0.0000 -0.0236 0.0000 23. (0.00206) RY*( 1) F 1 s( 73.85%)p 0.34( 25.05%)d 0.01( 1.10%) 0.0000 -0.0036 0.8590 -0.0253 0.0000 0.0000 0.0085 -0.5004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1022 -0.0230 24. (0.00021) RY*( 2) F 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0194 0.0000 0.0000 0.9996 0.0000 0.0000 25. (0.00013) RY*( 3) F 1 s( 40.88%)p 0.00( 0.11%)d 1.44( 59.01%) 0.0000 0.0095 0.1237 0.6272 0.0000 0.0000 -0.0272 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.7317 0.2340 26. (0.00011) RY*( 4) F 1 s( 0.00%)p 1.00( 27.07%)d 2.69( 72.93%) 0.0000 0.0000 0.0000 0.0000 0.0230 -0.5198 0.0000 0.0000 0.0000 0.0000 0.8540 0.0000 0.0000 0.0000 0.0000 27. (0.00007) RY*( 5) F 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 28. (0.00003) RY*( 6) F 1 s( 52.06%)p 0.35( 18.42%)d 0.57( 29.52%) 29. (0.00000) RY*( 7) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 73.01%)d 0.37( 26.99%) 31. (0.00000) RY*( 9) F 1 s( 29.98%)p 1.75( 52.47%)d 0.59( 17.54%) 32. (0.00000) RY*(10) F 1 s( 3.24%)p 1.26( 4.10%)d28.56( 92.66%) 33. (0.01964) RY*( 1)Cl 2 s( 0.00%)p 1.00( 38.29%)d 1.61( 61.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0830 0.6132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7856 0.0000 0.0000 0.0000 0.0000 34. (0.01964) RY*( 2)Cl 2 s( 0.00%)p 1.00( 38.29%)d 1.61( 61.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0830 0.6132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7856 0.0000 35. (0.00429) RY*( 3)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 36. (0.00429) RY*( 4)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 37. (0.00076) RY*( 5)Cl 2 s( 0.00%)p 1.00( 62.06%)d 0.61( 37.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.7877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6159 0.0000 0.0000 0.0000 0.0000 38. (0.00076) RY*( 6)Cl 2 s( 0.00%)p 1.00( 62.06%)d 0.61( 37.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.7877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6159 0.0000 39. (0.00055) RY*( 7)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 40. (0.00005) RY*( 8)Cl 2 s( 61.81%)p 0.00( 0.00%)d 0.62( 38.19%) 41. (0.00000) RY*( 9)Cl 2 s( 97.82%)p 0.00( 0.00%)d 0.02( 2.18%) 42. (0.00206) RY*( 1) F 3 s( 73.85%)p 0.34( 25.05%)d 0.01( 1.10%) 0.0000 -0.0036 0.8590 -0.0253 -0.0074 0.4334 -0.0043 0.2502 0.0000 0.0000 0.0885 0.0000 0.0000 0.0511 -0.0230 43. (0.00021) RY*( 2) F 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0217 0.0194 0.0000 0.8657 0.4998 0.0000 0.0000 44. (0.00013) RY*( 3) F 3 s( 40.88%)p 0.00( 0.11%)d 1.44( 59.01%) 0.0000 0.0095 0.1237 0.6272 0.0236 -0.0173 0.0136 -0.0100 0.0000 0.0000 -0.6337 0.0000 0.0000 -0.3658 0.2340 45. (0.00011) RY*( 4) F 3 s( 0.00%)p 1.00( 27.07%)d 2.69( 72.93%) 0.0000 0.0000 0.0000 0.0000 -0.0115 0.2599 0.0199 -0.4501 0.0000 0.0000 -0.4270 0.0000 0.0000 0.7396 0.0000 46. (0.00007) RY*( 5) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00003) RY*( 6) F 3 s( 52.06%)p 0.35( 18.42%)d 0.57( 29.52%) 48. (0.00000) RY*( 7) F 3 s( 21.17%)p 2.85( 60.31%)d 0.87( 18.52%) 49. (0.00000) RY*( 8) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*( 9) F 3 s( 5.96%)p11.53( 68.72%)d 4.25( 25.33%) 51. (0.00000) RY*(10) F 3 s( 6.10%)p 0.09( 0.55%)d15.30( 93.35%) 52. (0.00206) RY*( 1) F 4 s( 73.85%)p 0.34( 25.05%)d 0.01( 1.10%) 0.0000 -0.0036 0.8590 -0.0253 0.0074 -0.4334 -0.0043 0.2502 0.0000 0.0000 -0.0885 0.0000 0.0000 0.0511 -0.0230 53. (0.00021) RY*( 2) F 4 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0194 0.0000 0.8657 -0.4998 0.0000 0.0000 54. (0.00013) RY*( 3) F 4 s( 40.88%)p 0.00( 0.11%)d 1.44( 59.01%) 0.0000 0.0095 0.1237 0.6272 -0.0236 0.0173 0.0136 -0.0100 0.0000 0.0000 0.6337 0.0000 0.0000 -0.3658 0.2340 55. (0.00011) RY*( 4) F 4 s( 0.00%)p 1.00( 27.07%)d 2.69( 72.93%) 0.0000 0.0000 0.0000 0.0000 0.0115 -0.2599 0.0199 -0.4501 0.0000 0.0000 0.4270 0.0000 0.0000 0.7396 0.0000 56. (0.00007) RY*( 5) F 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 57. (0.00003) RY*( 6) F 4 s( 52.06%)p 0.35( 18.42%)d 0.57( 29.52%) 58. (0.00000) RY*( 7) F 4 s( 21.17%)p 2.85( 60.31%)d 0.87( 18.52%) 59. (0.00000) RY*( 8) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00000) RY*( 9) F 4 s( 5.96%)p11.53( 68.72%)d 4.25( 25.33%) 61. (0.00000) RY*(10) F 4 s( 6.10%)p 0.09( 0.55%)d15.30( 93.35%) 62. (0.23931) BD*( 1) F 1 -Cl 2 ( 21.53%) 0.4640* F 1 s( 6.40%)p14.60( 93.43%)d 0.03( 0.17%) 0.0000 0.2529 0.0042 0.0021 0.0000 0.0000 -0.9666 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0348 -0.0215 ( 78.47%) -0.8859*Cl 2 s( 13.47%)p 4.93( 66.43%)d 1.49( 20.10%) 0.0000 0.0000 0.0071 -0.3669 0.0007 0.0000 0.0000 0.0000 0.0000 0.8136 -0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0484 -0.4457 63. (0.23931) BD*( 1)Cl 2 - F 3 ( 78.47%) 0.8859*Cl 2 s( 13.47%)p 4.93( 66.43%)d 1.49( 20.10%) 0.0000 0.0000 0.0071 -0.3669 0.0007 0.0000 -0.7046 0.0417 0.0000 -0.4068 0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 0.0242 -0.4457 ( 21.53%) -0.4640* F 3 s( 6.40%)p14.60( 93.43%)d 0.03( 0.17%) 0.0000 0.2529 0.0042 0.0021 0.8371 0.0028 0.4833 0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 0.0174 -0.0215 64. (0.23931) BD*( 1)Cl 2 - F 4 ( 78.47%) 0.8859*Cl 2 s( 13.47%)p 4.93( 66.43%)d 1.49( 20.10%) 0.0000 0.0000 -0.0071 0.3669 -0.0007 0.0000 -0.7046 0.0417 0.0000 0.4068 -0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 -0.0242 0.4457 ( 21.53%) -0.4640* F 4 s( 6.40%)p14.60( 93.43%)d 0.03( 0.17%) 0.0000 -0.2529 -0.0042 -0.0021 0.8371 0.0028 -0.4833 -0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 -0.0174 0.0215 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) F 1 -Cl 2 90.0 270.0 -- -- -- 90.0 270.0 180.0 2. BD ( 1)Cl 2 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 3. BD ( 1)Cl 2 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 13. LP ( 2) F 1 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) F 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 120.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 62. BD*( 1) F 1 -Cl 2 90.0 270.0 -- -- -- 90.0 270.0 180.0 63. BD*( 1)Cl 2 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 64. BD*( 1)Cl 2 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) F 1 -Cl 2 / 28. RY*( 6) F 1 0.78 2.55 0.041 1. BD ( 1) F 1 -Cl 2 / 40. RY*( 8)Cl 2 1.79 1.65 0.050 1. BD ( 1) F 1 -Cl 2 / 47. RY*( 6) F 3 1.45 2.55 0.056 1. BD ( 1) F 1 -Cl 2 / 57. RY*( 6) F 4 1.45 2.55 0.056 1. BD ( 1) F 1 -Cl 2 / 62. BD*( 1) F 1 -Cl 2 5.03 0.60 0.050 1. BD ( 1) F 1 -Cl 2 / 63. BD*( 1)Cl 2 - F 3 53.54 0.60 0.163 1. BD ( 1) F 1 -Cl 2 / 64. BD*( 1)Cl 2 - F 4 53.54 0.60 0.163 2. BD ( 1)Cl 2 - F 3 / 28. RY*( 6) F 1 1.45 2.55 0.056 2. BD ( 1)Cl 2 - F 3 / 40. RY*( 8)Cl 2 1.79 1.65 0.050 2. BD ( 1)Cl 2 - F 3 / 47. RY*( 6) F 3 0.78 2.55 0.041 2. BD ( 1)Cl 2 - F 3 / 57. RY*( 6) F 4 1.45 2.55 0.056 2. BD ( 1)Cl 2 - F 3 / 62. BD*( 1) F 1 -Cl 2 53.54 0.60 0.163 2. BD ( 1)Cl 2 - F 3 / 63. BD*( 1)Cl 2 - F 3 5.03 0.60 0.050 2. BD ( 1)Cl 2 - F 3 / 64. BD*( 1)Cl 2 - F 4 53.54 0.60 0.163 3. BD ( 1)Cl 2 - F 4 / 28. RY*( 6) F 1 1.45 2.55 0.056 3. BD ( 1)Cl 2 - F 4 / 40. RY*( 8)Cl 2 1.79 1.65 0.050 3. BD ( 1)Cl 2 - F 4 / 47. RY*( 6) F 3 1.45 2.55 0.056 3. BD ( 1)Cl 2 - F 4 / 57. RY*( 6) F 4 0.78 2.55 0.041 3. BD ( 1)Cl 2 - F 4 / 62. BD*( 1) F 1 -Cl 2 53.54 0.60 0.163 3. BD ( 1)Cl 2 - F 4 / 63. BD*( 1)Cl 2 - F 3 53.54 0.60 0.163 3. BD ( 1)Cl 2 - F 4 / 64. BD*( 1)Cl 2 - F 4 5.03 0.60 0.050 12. LP ( 1) F 1 / 38. RY*( 6)Cl 2 0.55 1.88 0.029 12. LP ( 1) F 1 / 63. BD*( 1)Cl 2 - F 3 2.15 1.23 0.049 12. LP ( 1) F 1 / 64. BD*( 1)Cl 2 - F 4 2.15 1.23 0.049 13. LP ( 2) F 1 / 35. RY*( 3)Cl 2 2.04 1.19 0.044 14. LP ( 3) F 1 / 33. RY*( 1)Cl 2 2.50 1.17 0.049 14. LP ( 3) F 1 / 63. BD*( 1)Cl 2 - F 3 4.88 0.44 0.043 14. LP ( 3) F 1 / 64. BD*( 1)Cl 2 - F 4 4.88 0.44 0.043 15. LP ( 1)Cl 2 / 62. BD*( 1) F 1 -Cl 2 3.28 0.92 0.052 15. LP ( 1)Cl 2 / 63. BD*( 1)Cl 2 - F 3 3.28 0.92 0.052 15. LP ( 1)Cl 2 / 64. BD*( 1)Cl 2 - F 4 3.28 0.92 0.052 17. LP ( 1) F 3 / 62. BD*( 1) F 1 -Cl 2 2.15 1.23 0.049 17. LP ( 1) F 3 / 64. BD*( 1)Cl 2 - F 4 2.15 1.23 0.049 18. LP ( 2) F 3 / 35. RY*( 3)Cl 2 0.51 1.19 0.022 18. LP ( 2) F 3 / 36. RY*( 4)Cl 2 1.53 1.19 0.038 19. LP ( 3) F 3 / 33. RY*( 1)Cl 2 0.62 1.17 0.025 19. LP ( 3) F 3 / 34. RY*( 2)Cl 2 1.87 1.17 0.043 19. LP ( 3) F 3 / 62. BD*( 1) F 1 -Cl 2 4.88 0.44 0.043 19. LP ( 3) F 3 / 64. BD*( 1)Cl 2 - F 4 4.88 0.44 0.043 20. LP ( 1) F 4 / 62. BD*( 1) F 1 -Cl 2 2.15 1.23 0.049 20. LP ( 1) F 4 / 63. BD*( 1)Cl 2 - F 3 2.15 1.23 0.049 21. LP ( 2) F 4 / 35. RY*( 3)Cl 2 0.51 1.19 0.022 21. LP ( 2) F 4 / 36. RY*( 4)Cl 2 1.53 1.19 0.038 22. LP ( 3) F 4 / 33. RY*( 1)Cl 2 0.62 1.17 0.025 22. LP ( 3) F 4 / 34. RY*( 2)Cl 2 1.87 1.17 0.043 22. LP ( 3) F 4 / 62. BD*( 1) F 1 -Cl 2 4.88 0.44 0.043 22. LP ( 3) F 4 / 63. BD*( 1)Cl 2 - F 3 4.88 0.44 0.043 62. BD*( 1) F 1 -Cl 2 / 28. RY*( 6) F 1 1.48 1.96 0.139 62. BD*( 1) F 1 -Cl 2 / 34. RY*( 2)Cl 2 3.22 0.73 0.120 62. BD*( 1) F 1 -Cl 2 / 40. RY*( 8)Cl 2 2.37 1.05 0.129 62. BD*( 1) F 1 -Cl 2 / 47. RY*( 6) F 3 0.77 1.96 0.100 62. BD*( 1) F 1 -Cl 2 / 57. RY*( 6) F 4 0.77 1.96 0.100 63. BD*( 1)Cl 2 - F 3 / 28. RY*( 6) F 1 0.77 1.96 0.100 63. BD*( 1)Cl 2 - F 3 / 33. RY*( 1)Cl 2 2.42 0.73 0.104 63. BD*( 1)Cl 2 - F 3 / 34. RY*( 2)Cl 2 0.81 0.73 0.060 63. BD*( 1)Cl 2 - F 3 / 40. RY*( 8)Cl 2 2.37 1.05 0.129 63. BD*( 1)Cl 2 - F 3 / 47. RY*( 6) F 3 1.48 1.96 0.139 63. BD*( 1)Cl 2 - F 3 / 57. RY*( 6) F 4 0.77 1.96 0.100 64. BD*( 1)Cl 2 - F 4 / 28. RY*( 6) F 1 0.77 1.96 0.100 64. BD*( 1)Cl 2 - F 4 / 33. RY*( 1)Cl 2 2.42 0.73 0.104 64. BD*( 1)Cl 2 - F 4 / 34. RY*( 2)Cl 2 0.81 0.73 0.060 64. BD*( 1)Cl 2 - F 4 / 40. RY*( 8)Cl 2 2.37 1.05 0.129 64. BD*( 1)Cl 2 - F 4 / 47. RY*( 6) F 3 0.77 1.96 0.100 64. BD*( 1)Cl 2 - F 4 / 57. RY*( 6) F 4 1.48 1.96 0.139 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1) F 1 -Cl 2 1.85847 -0.57283 63(g),64(g),62(g),40(g) 47(v),57(v),28(g) 2. BD ( 1)Cl 2 - F 3 1.85847 -0.57283 62(g),64(g),63(g),40(g) 28(v),57(v),47(g) 3. BD ( 1)Cl 2 - F 4 1.85847 -0.57283 62(g),63(g),64(g),40(g) 28(v),47(v),57(g) 4. CR ( 1) F 1 1.99999 -24.58619 63(v),64(v) 5. CR ( 1)Cl 2 2.00000 -100.99483 6. CR ( 2)Cl 2 1.99999 -10.46946 7. CR ( 3)Cl 2 1.99999 -7.44748 8. CR ( 4)Cl 2 1.99999 -7.44748 9. CR ( 5)Cl 2 2.00000 -7.42820 10. CR ( 1) F 3 1.99999 -24.58619 62(v),64(v) 11. CR ( 1) F 4 1.99999 -24.58619 62(v),63(v) 12. LP ( 1) F 1 1.99941 -1.20689 63(v),64(v),38(v) 13. LP ( 2) F 1 1.99685 -0.42158 35(v) 14. LP ( 3) F 1 1.88704 -0.41907 63(v),64(v),33(v) 15. LP ( 1)Cl 2 1.99952 -0.89836 62(g),63(g),64(g) 16. LP ( 2)Cl 2 1.99947 -0.44759 17. LP ( 1) F 3 1.99941 -1.20689 62(v),64(v) 18. LP ( 2) F 3 1.99685 -0.42158 36(v),35(v) 19. LP ( 3) F 3 1.88704 -0.41907 62(v),64(v),34(v),33(v) 20. LP ( 1) F 4 1.99941 -1.20689 62(v),63(v) 21. LP ( 2) F 4 1.99685 -0.42158 36(v),35(v) 22. LP ( 3) F 4 1.88704 -0.41907 62(v),63(v),34(v),33(v) 23. RY*( 1) F 1 0.00206 1.66800 24. RY*( 2) F 1 0.00021 1.82346 25. RY*( 3) F 1 0.00013 2.81045 26. RY*( 4) F 1 0.00011 1.74318 27. RY*( 5) F 1 0.00007 1.19811 28. RY*( 6) F 1 0.00003 1.98191 29. RY*( 7) F 1 0.00000 1.82096 30. RY*( 8) F 1 0.00000 1.36252 31. RY*( 9) F 1 0.00000 2.01641 32. RY*( 10) F 1 0.00000 1.77847 33. RY*( 1)Cl 2 0.01964 0.75116 34. RY*( 2)Cl 2 0.01964 0.75116 35. RY*( 3)Cl 2 0.00429 0.76574 36. RY*( 4)Cl 2 0.00429 0.76574 37. RY*( 5)Cl 2 0.00076 0.67267 38. RY*( 6)Cl 2 0.00076 0.67267 39. RY*( 7)Cl 2 0.00055 0.38573 40. RY*( 8)Cl 2 0.00005 1.07703 41. RY*( 9)Cl 2 0.00000 3.95691 42. RY*( 1) F 3 0.00206 1.66800 43. RY*( 2) F 3 0.00021 1.82346 44. RY*( 3) F 3 0.00013 2.81045 45. RY*( 4) F 3 0.00011 1.74318 46. RY*( 5) F 3 0.00007 1.19811 47. RY*( 6) F 3 0.00003 1.98191 48. RY*( 7) F 3 0.00000 1.75389 49. RY*( 8) F 3 0.00000 1.82096 50. RY*( 9) F 3 0.00000 1.46882 51. RY*( 10) F 3 0.00000 1.93468 52. RY*( 1) F 4 0.00206 1.66800 53. RY*( 2) F 4 0.00021 1.82346 54. RY*( 3) F 4 0.00013 2.81045 55. RY*( 4) F 4 0.00011 1.74318 56. RY*( 5) F 4 0.00007 1.19811 57. RY*( 6) F 4 0.00003 1.98191 58. RY*( 7) F 4 0.00000 1.75389 59. RY*( 8) F 4 0.00000 1.82096 60. RY*( 9) F 4 0.00000 1.46882 61. RY*( 10) F 4 0.00000 1.93468 62. BD*( 1) F 1 -Cl 2 0.23931 0.02229 63(g),64(g),34(g),40(g) 28(g),47(v),57(v) 63. BD*( 1)Cl 2 - F 3 0.23931 0.02229 64(g),62(g),40(g),33(g) 47(g),28(v),57(v),34(g) 64. BD*( 1)Cl 2 - F 4 0.23931 0.02229 63(g),62(g),40(g),33(g) 57(g),28(v),47(v),34(g) ------------------------------- Total Lewis 43.22423 ( 98.2369%) Valence non-Lewis 0.71794 ( 1.6317%) Rydberg non-Lewis 0.05783 ( 0.1314%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|JKO116|02- Mar-2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty integral=grid=ultrafine||help ,me||0,1|F,-0.949526176,0.492424237,- 0.0000000002|Cl,-2.70636364,0.492424238,0.|F,-3.5847823712,2.012963276 5,0.0530983983|F,-3.5847823728,-1.0281147997,-0.0530983981||Version=EM 64W-G09RevD.01|HF=-759.4414957|RMSD=3.438e-010|RMSF=5.533e-006|Dipole= 0.,0.,0.|Quadrupole=-0.8010728,-0.7981457,1.5992185,0.,0.,-0.08382|PG= D03H [O(Cl1),3C2(F1)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 20:28:49 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\molecular modelling 2\clf3 pt 3.chk" -------- help ,me -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,-0.949526176,0.492424237,-0.0000000002 Cl,0,-2.70636364,0.492424238,0. F,0,-3.5847823712,2.0129632765,0.0530983983 F,0,-3.5847823728,-1.0281147997,-0.0530983981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7568 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.7568 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.7568 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,2,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.949526 0.492424 0.000000 2 17 0 -2.706364 0.492424 0.000000 3 9 0 -3.584782 2.012963 0.053098 4 9 0 -3.584782 -1.028115 -0.053098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 Cl 1.756837 0.000000 3 F 3.042932 1.756837 0.000000 4 F 3.042932 1.756837 3.042932 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.756837 0.000000 2 17 0 0.000000 0.000000 0.000000 3 9 0 -1.521466 -0.878419 0.000000 4 9 0 1.521466 -0.878419 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7457360 5.7457360 2.8728680 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 180.5140498021 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.08D-02 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 Initial guess from the checkpoint file: "H:\molecular modelling 2\clf3 pt 3.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 (?A) (?B) (?B) (A1') (?A) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?B) (?B) (?C) (?B) (?B) (?D) (?D) (?A) (?A) (?C) Virtual (?B) (?B) (?A) (?B) (?B) (?C) (?D) (?D) (?B) (?B) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?B) (?B) (?C) (?B) (?B) (?A) (?A) (?D) (?D) (?C) (?B) (?B) (?A) (?C) (?D) (?D) (?B) (?B) (?A) (?B) (?B) (?A) (?B) (?B) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=3089966. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -759.441495732 A.U. after 1 cycles NFock= 1 Conv=0.70D-18 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 64 NOA= 22 NOB= 22 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3056988. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.03D-14 1.11D-08 XBig12= 7.36D+01 6.93D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.03D-14 1.11D-08 XBig12= 2.35D+01 1.26D+00. 9 vectors produced by pass 2 Test12= 1.03D-14 1.11D-08 XBig12= 1.71D+00 7.10D-01. 9 vectors produced by pass 3 Test12= 1.03D-14 1.11D-08 XBig12= 1.37D-01 2.05D-01. 9 vectors produced by pass 4 Test12= 1.03D-14 1.11D-08 XBig12= 1.93D-03 1.15D-02. 8 vectors produced by pass 5 Test12= 1.03D-14 1.11D-08 XBig12= 3.32D-05 1.56D-03. 7 vectors produced by pass 6 Test12= 1.03D-14 1.11D-08 XBig12= 4.35D-08 5.31D-05. 3 vectors produced by pass 7 Test12= 1.03D-14 1.11D-08 XBig12= 2.80D-11 1.72D-06. 1 vectors produced by pass 8 Test12= 1.03D-14 1.11D-08 XBig12= 2.82D-14 5.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.05D-16 Solved reduced A of dimension 64 with 9 vectors. Isotropic polarizability for W= 0.000000 24.18 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 (?A) (?B) (?B) (A1') (?A) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?B) (?B) (?C) (?B) (?B) (?D) (?D) (?A) (?A) (?C) Virtual (?B) (?B) (?A) (?B) (?B) (?C) (?D) (?D) (?B) (?B) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?B) (?B) (?C) (?B) (?B) (?A) (?A) (?D) (?D) (?C) (?B) (?B) (?A) (?C) (?D) (?D) (?B) (?B) (?A) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.78994 -24.72844 -24.72844 -24.72844 -9.68414 Alpha occ. eigenvalues -- -7.44962 -7.44962 -7.42923 -1.22390 -1.18476 Alpha occ. eigenvalues -- -1.18476 -0.90200 -0.58241 -0.58241 -0.51562 Alpha occ. eigenvalues -- -0.43875 -0.43875 -0.42740 -0.42740 -0.41924 Alpha occ. eigenvalues -- -0.35762 -0.34683 Alpha virt. eigenvalues -- -0.15020 -0.15020 0.28944 0.35822 0.35822 Alpha virt. eigenvalues -- 0.38547 0.65116 0.65116 0.71951 0.71951 Alpha virt. eigenvalues -- 0.74877 1.07899 1.07899 1.08856 1.16970 Alpha virt. eigenvalues -- 1.20581 1.20581 1.26325 1.26325 1.27764 Alpha virt. eigenvalues -- 1.60773 1.60773 1.62911 1.76748 1.81783 Alpha virt. eigenvalues -- 1.81783 1.82061 1.82123 1.82123 1.82220 Alpha virt. eigenvalues -- 1.86121 1.87811 1.87811 1.98531 1.98531 Alpha virt. eigenvalues -- 2.17914 2.34141 2.34141 3.76695 3.77595 Alpha virt. eigenvalues -- 3.77595 4.22782 Molecular Orbital Coefficients: 1 2 3 4 5 O O O (A1')--O O Eigenvalues -- -101.78994 -24.72844 -24.72844 -24.72844 -9.68414 1 1 F 1S 0.00001 0.81079 0.00000 0.57332 -0.00008 2 2S 0.00008 0.01588 0.00000 0.01120 -0.00017 3 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 4 2PY -0.00005 -0.00030 0.00000 -0.00020 -0.00012 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00014 0.01256 0.00000 0.00894 0.00125 7 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 8 3PY -0.00005 -0.00012 0.00000 -0.00017 0.00096 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00005 -0.00659 0.00000 -0.00468 -0.00002 11 4YY 0.00001 -0.00662 0.00000 -0.00464 -0.00117 12 4ZZ 0.00005 -0.00659 0.00000 -0.00467 -0.00001 13 4XY 0.00000 0.00000 0.00007 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.99601 0.00000 0.00000 -0.00001 -0.28481 17 2S 0.01514 0.00000 0.00000 0.00010 1.02279 18 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 19 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.02097 0.00000 0.00000 -0.00063 0.06990 22 3PX 0.00000 0.00000 -0.00018 0.00000 0.00000 23 3PY 0.00000 0.00018 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S 0.00152 0.00000 0.00000 -0.00138 -0.01096 26 4PX 0.00000 0.00000 0.00082 0.00000 0.00000 27 4PY 0.00000 -0.00082 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00755 -0.00016 0.00000 0.00049 -0.01462 30 5YY 0.00755 0.00016 0.00000 0.00049 -0.01462 31 5ZZ 0.00756 0.00000 0.00000 0.00036 -0.01626 32 5XY 0.00000 0.00000 0.00019 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 -0.40540 0.70217 0.57332 -0.00008 36 2S 0.00008 -0.00794 0.01375 0.01120 -0.00017 37 2PX 0.00004 -0.00011 0.00024 0.00018 0.00010 38 2PY 0.00002 -0.00011 0.00011 0.00010 0.00006 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00014 -0.00628 0.01088 0.00894 0.00125 41 3PX 0.00004 -0.00013 0.00005 0.00015 -0.00083 42 3PY 0.00002 0.00010 0.00013 0.00009 -0.00048 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00002 0.00326 -0.00575 -0.00465 -0.00088 45 4YY 0.00004 0.00334 -0.00569 -0.00467 -0.00031 46 4ZZ 0.00005 0.00330 -0.00571 -0.00467 -0.00001 47 4XY -0.00002 0.00004 0.00000 0.00002 -0.00058 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00001 -0.40540 -0.70217 0.57332 -0.00008 51 2S 0.00008 -0.00794 -0.01375 0.01120 -0.00017 52 2PX -0.00004 0.00011 0.00024 -0.00018 -0.00010 53 2PY 0.00002 -0.00011 -0.00011 0.00010 0.00006 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00014 -0.00628 -0.01088 0.00894 0.00125 56 3PX -0.00004 0.00013 0.00005 -0.00015 0.00083 57 3PY 0.00002 0.00010 -0.00013 0.00009 -0.00048 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00002 0.00326 0.00575 -0.00465 -0.00088 60 4YY 0.00004 0.00334 0.00569 -0.00467 -0.00031 61 4ZZ 0.00005 0.00330 0.00571 -0.00467 -0.00001 62 4XY 0.00002 -0.00004 0.00000 -0.00002 0.00058 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O (A2")--O O O Eigenvalues -- -7.44962 -7.44962 -7.42923 -1.22390 -1.18476 1 1 F 1S 0.00000 -0.00006 0.00000 -0.11890 -0.18895 2 2S 0.00000 0.00032 0.00000 0.26183 0.41855 3 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00038 0.00000 -0.04169 -0.04501 5 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 6 3S 0.00000 0.00076 0.00000 0.25848 0.42003 7 3PX 0.00028 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00264 0.00000 -0.03145 -0.03595 9 3PZ 0.00000 0.00000 0.00035 0.00000 0.00000 10 4XX 0.00000 0.00049 0.00000 0.00218 0.00467 11 4YY 0.00000 -0.00224 0.00000 0.01605 0.02092 12 4ZZ 0.00000 0.00048 0.00000 0.00063 0.00297 13 4XY 0.00037 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00032 0.00000 0.00000 16 2 Cl 1S 0.00000 0.00000 0.00000 0.03623 0.00000 17 2S 0.00000 0.00000 0.00000 -0.15987 0.00000 18 2PX 0.99078 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.99078 0.00000 0.00000 -0.05065 20 2PZ 0.00000 0.00000 0.99168 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.32500 0.00000 22 3PX 0.02960 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.02960 0.00000 0.00000 0.11191 24 3PZ 0.00000 0.00000 0.02639 0.00000 0.00000 25 4S 0.00000 0.00000 0.00000 0.06623 0.00000 26 4PX -0.00718 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 -0.00718 0.00000 0.00000 0.00689 28 4PZ 0.00000 0.00000 -0.00700 0.00000 0.00000 29 5XX 0.00000 -0.00099 0.00000 0.00811 -0.01992 30 5YY 0.00000 0.00099 0.00000 0.00811 0.01992 31 5ZZ 0.00000 0.00000 0.00000 -0.02240 0.00000 32 5XY -0.00114 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00005 0.00003 0.00000 -0.11890 0.09447 36 2S -0.00028 -0.00016 0.00000 0.26183 -0.20927 37 2PX -0.00029 -0.00015 0.00000 0.03610 -0.02032 38 2PY -0.00015 -0.00011 0.00000 0.02084 -0.00981 39 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 40 3S -0.00066 -0.00038 0.00000 0.25848 -0.21002 41 3PX 0.00205 0.00102 0.00000 0.02724 -0.01608 42 3PY 0.00102 0.00087 0.00000 0.01572 -0.00810 43 3PZ 0.00000 0.00000 0.00035 0.00000 0.00000 44 4XX 0.00121 0.00102 0.00000 0.01258 -0.00854 45 4YY 0.00030 -0.00015 0.00000 0.00565 -0.00425 46 4ZZ -0.00042 -0.00024 0.00000 0.00063 -0.00149 47 4XY 0.00128 0.00052 0.00000 0.00694 -0.00399 48 4XZ 0.00000 0.00000 -0.00028 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00016 0.00000 0.00000 50 4 F 1S -0.00005 0.00003 0.00000 -0.11890 0.09447 51 2S 0.00028 -0.00016 0.00000 0.26183 -0.20927 52 2PX -0.00029 0.00015 0.00000 -0.03610 0.02032 53 2PY 0.00015 -0.00011 0.00000 0.02084 -0.00981 54 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 55 3S 0.00066 -0.00038 0.00000 0.25848 -0.21002 56 3PX 0.00205 -0.00102 0.00000 -0.02724 0.01608 57 3PY -0.00102 0.00087 0.00000 0.01572 -0.00810 58 3PZ 0.00000 0.00000 0.00035 0.00000 0.00000 59 4XX -0.00121 0.00102 0.00000 0.01258 -0.00854 60 4YY -0.00030 -0.00015 0.00000 0.00565 -0.00425 61 4ZZ 0.00042 -0.00024 0.00000 0.00063 -0.00149 62 4XY 0.00128 -0.00052 0.00000 -0.00694 0.00399 63 4XZ 0.00000 0.00000 0.00028 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00016 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -1.18476 -0.90200 -0.58241 -0.58241 -0.51562 1 1 F 1S 0.00000 0.07375 0.05158 0.00000 0.00000 2 2S 0.00000 -0.16093 -0.09786 0.00000 0.00000 3 2PX -0.00193 0.00000 0.00000 0.10524 0.00000 4 2PY 0.00000 -0.08220 -0.36202 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22893 6 3S 0.00000 -0.20752 -0.20633 0.00000 0.00000 7 3PX -0.00119 0.00000 0.00000 0.07165 0.00000 8 3PY 0.00000 -0.04308 -0.22975 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15046 10 4XX 0.00000 -0.00050 0.00502 0.00000 0.00000 11 4YY 0.00000 0.00757 0.03056 0.00000 0.00000 12 4ZZ 0.00000 -0.00013 0.00488 0.00000 0.00000 13 4XY 0.00018 0.00000 0.00000 -0.00790 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01175 16 2 Cl 1S 0.00000 0.07843 0.00000 0.00000 0.00000 17 2S 0.00000 -0.34405 0.00000 0.00000 0.00000 18 2PX 0.05065 0.00000 0.00000 -0.20155 0.00000 19 2PY 0.00000 0.00000 -0.20155 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.22250 21 3S 0.00000 0.76834 0.00000 0.00000 0.00000 22 3PX -0.11191 0.00000 0.00000 0.51956 0.00000 23 3PY 0.00000 0.00000 0.51956 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.57810 25 4S 0.00000 0.21021 0.00000 0.00000 0.00000 26 4PX -0.00689 0.00000 0.00000 0.13155 0.00000 27 4PY 0.00000 0.00000 0.13155 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.24827 29 5XX 0.00000 -0.00781 -0.01973 0.00000 0.00000 30 5YY 0.00000 -0.00781 0.01973 0.00000 0.00000 31 5ZZ 0.00000 -0.01423 0.00000 0.00000 0.00000 32 5XY 0.02300 0.00000 0.00000 -0.02278 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.16364 0.07375 -0.02579 -0.04467 0.00000 36 2S 0.36247 -0.16093 0.04893 0.08475 0.00000 37 2PX 0.03328 0.07118 -0.20233 -0.24520 0.00000 38 2PY 0.02032 0.04110 -0.01158 -0.20233 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.22893 40 3S 0.36376 -0.20752 0.10317 0.17869 0.00000 41 3PX 0.02667 0.03731 -0.13051 -0.15440 0.00000 42 3PY 0.01608 0.02154 -0.00370 -0.13051 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.15046 44 4XX 0.01453 0.00555 -0.01722 -0.01797 0.00000 45 4YY 0.00763 0.00152 -0.00057 -0.01284 0.00000 46 4ZZ 0.00257 -0.00013 -0.00244 -0.00423 0.00000 47 4XY 0.00708 0.00403 -0.00296 -0.01303 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.01018 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00588 50 4 F 1S 0.16364 0.07375 -0.02579 0.04467 0.00000 51 2S -0.36247 -0.16093 0.04893 -0.08475 0.00000 52 2PX 0.03328 -0.07118 0.20233 -0.24520 0.00000 53 2PY -0.02032 0.04110 -0.01158 0.20233 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.22893 55 3S -0.36376 -0.20752 0.10317 -0.17869 0.00000 56 3PX 0.02667 -0.03731 0.13051 -0.15440 0.00000 57 3PY -0.01608 0.02154 -0.00370 0.13051 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.15046 59 4XX -0.01453 0.00555 -0.01722 0.01797 0.00000 60 4YY -0.00763 0.00152 -0.00057 0.01284 0.00000 61 4ZZ -0.00257 -0.00013 -0.00244 0.00423 0.00000 62 4XY 0.00708 -0.00403 0.00296 -0.01303 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01018 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00588 16 17 18 19 20 O O O O O Eigenvalues -- -0.43875 -0.43875 -0.42740 -0.42740 -0.41924 1 1 F 1S 0.00131 0.00000 0.00000 0.00000 0.00000 2 2S 0.03469 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.49754 0.00000 0.00000 0.38793 4 2PY 0.18021 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.54247 0.00000 6 3S -0.10367 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.34875 0.00000 0.00000 0.27718 8 3PY 0.15938 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.39190 0.00000 10 4XX 0.01984 0.00000 0.00000 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-0.00365 0.01450 0.00000 0.00490 0.00565 57 3PY 0.01450 0.00985 0.00000 0.00997 -0.00098 58 3PZ 0.00000 0.00000 -0.00328 0.00000 0.00000 59 4XX 0.00151 0.00209 0.00000 0.00005 0.00021 60 4YY 0.00309 -0.00009 0.00000 0.00009 0.00000 61 4ZZ 0.00171 0.00057 0.00000 -0.00005 0.00001 62 4XY 0.00015 0.00007 0.00000 0.00041 -0.00002 63 4XZ 0.00000 0.00000 0.00045 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00015 0.00000 0.00000 31 32 33 34 35 31 5ZZ 0.00775 32 5XY 0.00000 0.01188 33 5XZ 0.00000 0.00000 0.00471 34 5YZ 0.00000 0.00000 0.00000 0.00471 35 3 F 1S 0.00000 -0.00001 0.00000 0.00000 2.08814 36 2S -0.00002 0.00026 0.00000 0.00000 -0.05272 37 2PX -0.00013 0.00216 0.00000 0.00000 0.00000 38 2PY -0.00004 -0.00017 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00049 0.00016 0.00000 40 3S -0.00052 0.00198 0.00000 0.00000 -0.04160 41 3PX -0.00334 0.00608 0.00000 0.00000 0.00000 42 3PY -0.00111 -0.00015 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00310 0.00103 0.00000 44 4XX -0.00006 0.00022 0.00000 0.00000 -0.00051 45 4YY -0.00001 -0.00007 0.00000 0.00000 -0.00045 46 4ZZ 0.00001 -0.00006 0.00000 0.00000 -0.00039 47 4XY -0.00004 0.00011 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00010 0.00004 0.00000 49 4YZ 0.00000 0.00000 0.00004 0.00001 0.00000 50 4 F 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 51 2S -0.00002 0.00026 0.00000 0.00000 0.00000 52 2PX -0.00013 0.00216 0.00000 0.00000 0.00000 53 2PY -0.00004 -0.00017 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00049 0.00016 0.00000 55 3S -0.00052 0.00198 0.00000 0.00000 0.00000 56 3PX -0.00334 0.00608 0.00000 0.00000 0.00000 57 3PY -0.00111 -0.00015 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00310 0.00103 0.00000 59 4XX -0.00006 0.00022 0.00000 0.00000 0.00000 60 4YY -0.00001 -0.00007 0.00000 0.00000 0.00000 61 4ZZ 0.00001 -0.00006 0.00000 0.00000 0.00000 62 4XY -0.00004 0.00011 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00010 0.00004 0.00000 64 4YZ 0.00000 0.00000 0.00004 0.00001 0.00000 36 37 38 39 40 36 2S 0.56201 37 2PX 0.00000 0.68837 38 2PY 0.00000 0.00000 0.77495 39 2PZ 0.00000 0.00000 0.00000 0.89905 40 3S 0.44962 0.00000 0.00000 0.00000 0.68393 41 3PX 0.00000 0.24543 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.27401 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.31976 0.00000 44 4XX 0.00660 0.00000 0.00000 0.00000 0.00518 45 4YY 0.00376 0.00000 0.00000 0.00000 0.00106 46 4ZZ 0.00122 0.00000 0.00000 0.00000 -0.00255 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 56 3PX 0.00001 0.00001 0.00000 0.00000 -0.00008 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.35426 42 3PY 0.00000 0.38954 43 3PZ 0.00000 0.00000 0.45616 44 4XX 0.00000 0.00000 0.00000 0.00314 45 4YY 0.00000 0.00000 0.00000 0.00030 0.00168 46 4ZZ 0.00000 0.00000 0.00000 0.00023 0.00029 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00008 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00024 0.00000 0.00000 0.00004 0.00001 57 3PY 0.00000 0.00017 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00091 47 4XY 0.00000 0.00109 48 4XZ 0.00000 0.00000 0.00069 49 4YZ 0.00000 0.00000 0.00000 0.00023 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08814 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05272 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 -0.04160 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00045 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00039 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.56201 52 2PX 0.00000 0.68837 53 2PY 0.00000 0.00000 0.77495 54 2PZ 0.00000 0.00000 0.00000 0.89905 55 3S 0.44962 0.00000 0.00000 0.00000 0.68393 56 3PX 0.00000 0.24543 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.27401 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.31976 0.00000 59 4XX 0.00660 0.00000 0.00000 0.00000 0.00518 60 4YY 0.00376 0.00000 0.00000 0.00000 0.00106 61 4ZZ 0.00122 0.00000 0.00000 0.00000 -0.00255 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.35426 57 3PY 0.00000 0.38954 58 3PZ 0.00000 0.00000 0.45616 59 4XX 0.00000 0.00000 0.00000 0.00314 60 4YY 0.00000 0.00000 0.00000 0.00030 0.00168 61 4ZZ 0.00000 0.00000 0.00000 0.00023 0.00029 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00091 62 4XY 0.00000 0.00109 63 4XZ 0.00000 0.00000 0.00069 64 4YZ 0.00000 0.00000 0.00000 0.00023 Gross orbital populations: 1 1 1 F 1S 1.99342 2 2S 0.96123 3 2PX 1.11770 4 2PY 0.89850 5 2PZ 1.21758 6 3S 0.99411 7 3PX 0.73608 8 3PY 0.59636 9 3PZ 0.76735 10 4XX 0.00573 11 4YY 0.03372 12 4ZZ 0.00282 13 4XY 0.00247 14 4XZ 0.00000 15 4YZ 0.00265 16 2 Cl 1S 1.99873 17 2S 1.99025 18 2PX 1.98699 19 2PY 1.98699 20 2PZ 1.99458 21 3S 1.70655 22 3PX 0.76102 23 3PY 0.76102 24 3PZ 1.52266 25 4S 0.37273 26 4PX 0.18501 27 4PY 0.18501 28 4PZ 0.49568 29 5XX 0.00182 30 5YY 0.00182 31 5ZZ -0.00292 32 5XY 0.03854 33 5XZ 0.01217 34 5YZ 0.01217 35 3 F 1S 1.99342 36 2S 0.96123 37 2PX 0.95330 38 2PY 1.06290 39 2PZ 1.21758 40 3S 0.99411 41 3PX 0.63129 42 3PY 0.70115 43 3PZ 0.76735 44 4XX 0.02592 45 4YY 0.01192 46 4ZZ 0.00282 47 4XY 0.00409 48 4XZ 0.00199 49 4YZ 0.00066 50 4 F 1S 1.99342 51 2S 0.96123 52 2PX 0.95330 53 2PY 1.06290 54 2PZ 1.21758 55 3S 0.99411 56 3PX 0.63129 57 3PY 0.70115 58 3PZ 0.76735 59 4XX 0.02592 60 4YY 0.01192 61 4ZZ 0.00282 62 4XY 0.00409 63 4XZ 0.00199 64 4YZ 0.00066 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.322640 0.006337 0.000374 0.000374 2 Cl 0.006337 15.991814 0.006337 0.006337 3 F 0.000374 0.006337 9.322640 0.000374 4 F 0.000374 0.006337 0.000374 9.322640 Mulliken charges: 1 1 F -0.329724 2 Cl 0.989173 3 F -0.329724 4 F -0.329724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.329724 2 Cl 0.989173 3 F -0.329724 4 F -0.329724 APT charges: 1 1 F -0.497068 2 Cl 1.491224 3 F -0.497073 4 F -0.497073 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 F -0.497068 2 Cl 1.491224 3 F -0.497073 4 F -0.497073 Electronic spatial extent (au): = 359.6924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9188 YY= -28.9188 ZZ= -25.6864 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0775 YY= -1.0775 ZZ= 2.1549 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.5525 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.5525 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.6961 YYYY= -154.6961 ZZZZ= -18.7384 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.5654 XXZZ= -28.2340 YYZZ= -28.2340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.805140498021D+02 E-N=-2.167720254673D+03 KE= 7.561304753150D+02 Symmetry A1 KE= 5.487242463829D+02 Symmetry A2 KE= 6.396995248989D+00 Symmetry B1 KE= 1.414393034180D+02 Symmetry B2 KE= 5.956993026520D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.789942 136.910242 2 O -24.728438 37.085499 3 O -24.728438 37.085499 4 (A1')--O -24.728436 37.085664 5 O -9.684139 21.570384 6 O -7.449624 20.544051 7 O -7.449624 20.544051 8 (A2")--O -7.429225 20.574891 9 O -1.223896 3.499115 10 O -1.184757 3.823104 11 O -1.184757 3.823104 12 O -0.901999 3.987313 13 O -0.582410 2.944706 14 O -0.582410 2.944706 15 O -0.515616 2.499336 16 O -0.438748 3.063797 17 O -0.438748 3.063797 18 O -0.427400 3.198498 19 O -0.427400 3.198498 20 O -0.419238 3.258494 21 O -0.357615 3.848248 22 O -0.346830 3.512240 23 V -0.150198 3.945613 24 V -0.150198 3.945613 25 V 0.289442 1.837142 26 V 0.358216 2.470581 27 V 0.358216 2.470581 28 V 0.385468 2.508118 29 V 0.651161 2.784368 30 V 0.651161 2.784368 31 V 0.719506 2.921301 32 V 0.719506 2.921301 33 V 0.748768 2.880580 34 V 1.078990 3.585384 35 V 1.078990 3.585384 36 V 1.088565 3.624489 37 V 1.169698 4.659568 38 V 1.205814 4.448152 39 V 1.205814 4.448152 40 V 1.263246 4.361586 41 V 1.263246 4.361586 42 V 1.277638 4.563309 43 V 1.607726 3.386080 44 V 1.607726 3.386080 45 V 1.629106 3.376209 46 V 1.767482 2.800936 47 V 1.817827 2.803706 48 V 1.817827 2.803706 49 V 1.820608 2.800252 50 V 1.821231 2.802310 51 V 1.821231 2.802310 52 V 1.822195 2.819894 53 V 1.861209 2.967070 54 V 1.878109 3.003977 55 V 1.878109 3.003977 56 V 1.985314 3.393040 57 V 1.985314 3.393040 58 V 2.179135 5.307578 59 V 2.341405 4.837153 60 V 2.341405 4.837153 61 V 3.766955 11.042461 62 V 3.775955 11.099611 63 V 3.775955 11.099611 64 V 4.227817 14.396735 Total kinetic energy from orbitals= 7.561304753150D+02 Exact polarizability: 31.255 0.000 31.255 0.000 0.000 10.041 Approx polarizability: 79.448 0.000 79.448 0.000 0.000 12.649 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: help ,me Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.58617 2 F 1 S Val( 2S) 1.96769 -1.27065 3 F 1 S Ryd( 3S) 0.00163 1.42968 4 F 1 S Ryd( 4S) 0.00008 3.48524 5 F 1 px Val( 2p) 1.88563 -0.41839 6 F 1 px Ryd( 3p) 0.00003 1.26395 7 F 1 py Val( 2p) 1.53888 -0.42104 8 F 1 py Ryd( 3p) 0.00063 1.49986 9 F 1 pz Val( 2p) 1.99589 -0.42081 10 F 1 pz Ryd( 3p) 0.00009 1.19873 11 F 1 dxy Ryd( 3d) 0.00148 1.84107 12 F 1 dxz Ryd( 3d) 0.00000 1.82096 13 F 1 dyz Ryd( 3d) 0.00115 1.82208 14 F 1 dx2y2 Ryd( 3d) 0.00193 1.96719 15 F 1 dz2 Ryd( 3d) 0.00072 1.87216 16 Cl 2 S Cor( 1S) 2.00000 -100.99483 17 Cl 2 S Cor( 2S) 1.99999 -10.46946 18 Cl 2 S Val( 3S) 1.99903 -0.89853 19 Cl 2 S Ryd( 4S) 0.00721 0.55571 20 Cl 2 S Ryd( 5S) 0.00000 4.11497 21 Cl 2 px Cor( 2p) 1.99999 -7.44748 22 Cl 2 px Val( 3p) 0.87386 -0.37968 23 Cl 2 px Ryd( 4p) 0.00791 0.45041 24 Cl 2 py Cor( 2p) 1.99999 -7.44748 25 Cl 2 py Val( 3p) 0.87386 -0.37968 26 Cl 2 py Ryd( 4p) 0.00791 0.45041 27 Cl 2 pz Cor( 2p) 2.00000 -7.42821 28 Cl 2 pz Val( 3p) 1.99818 -0.44696 29 Cl 2 pz Ryd( 4p) 0.00183 0.38510 30 Cl 2 dxy Ryd( 3d) 0.01155 0.98507 31 Cl 2 dxz Ryd( 3d) 0.00429 0.76574 32 Cl 2 dyz Ryd( 3d) 0.00429 0.76574 33 Cl 2 dx2y2 Ryd( 3d) 0.01155 0.98507 34 Cl 2 dz2 Ryd( 3d) 0.01105 0.90553 35 F 3 S Cor( 1S) 1.99999 -24.58617 36 F 3 S Val( 2S) 1.96769 -1.27065 37 F 3 S Ryd( 3S) 0.00163 1.42968 38 F 3 S Ryd( 4S) 0.00008 3.48524 39 F 3 px Val( 2p) 1.62557 -0.42037 40 F 3 px Ryd( 3p) 0.00048 1.44088 41 F 3 py Val( 2p) 1.79895 -0.41905 42 F 3 py Ryd( 3p) 0.00018 1.32292 43 F 3 pz Val( 2p) 1.99589 -0.42081 44 F 3 pz Ryd( 3p) 0.00009 1.19873 45 F 3 dxy Ryd( 3d) 0.00181 1.93566 46 F 3 dxz Ryd( 3d) 0.00086 1.82180 47 F 3 dyz Ryd( 3d) 0.00029 1.82124 48 F 3 dx2y2 Ryd( 3d) 0.00159 1.87260 49 F 3 dz2 Ryd( 3d) 0.00072 1.87216 50 F 4 S Cor( 1S) 1.99999 -24.58617 51 F 4 S Val( 2S) 1.96769 -1.27065 52 F 4 S Ryd( 3S) 0.00163 1.42968 53 F 4 S Ryd( 4S) 0.00008 3.48524 54 F 4 px Val( 2p) 1.62557 -0.42037 55 F 4 px Ryd( 3p) 0.00048 1.44088 56 F 4 py Val( 2p) 1.79895 -0.41905 57 F 4 py Ryd( 3p) 0.00018 1.32292 58 F 4 pz Val( 2p) 1.99589 -0.42081 59 F 4 pz Ryd( 3p) 0.00009 1.19873 60 F 4 dxy Ryd( 3d) 0.00181 1.93566 61 F 4 dxz Ryd( 3d) 0.00086 1.82180 62 F 4 dyz Ryd( 3d) 0.00029 1.82124 63 F 4 dx2y2 Ryd( 3d) 0.00159 1.87260 64 F 4 dz2 Ryd( 3d) 0.00072 1.87216 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.39584 1.99999 7.38810 0.00775 9.39584 Cl 2 1.18752 9.99996 5.74493 0.06760 15.81248 F 3 -0.39584 1.99999 7.38810 0.00775 9.39584 F 4 -0.39584 1.99999 7.38810 0.00775 9.39584 ======================================================================= * Total * 0.00000 15.99993 27.90923 0.09084 44.00000 Natural Population -------------------------------------------------------- Core 15.99993 ( 99.9996% of 16) Valence 27.90923 ( 99.6758% of 28) Natural Minimal Basis 43.90916 ( 99.7935% of 44) Natural Rydberg Basis 0.09084 ( 0.2065% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.97)2p( 5.42)3d( 0.01) Cl 2 [core]3S( 2.00)3p( 3.75)4S( 0.01)3d( 0.04)4p( 0.02) F 3 [core]2S( 1.97)2p( 5.42)3d( 0.01) F 4 [core]2S( 1.97)2p( 5.42)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 42.77962 1.22038 8 2 0 12 4 2 0.70 2(2) 1.90 42.77962 1.22038 8 2 0 12 4 2 0.70 3(1) 1.80 43.22423 0.77577 8 3 0 11 0 3 0.13 4(2) 1.80 43.22423 0.77577 8 3 0 11 0 3 0.13 5(1) 1.70 43.22423 0.77577 8 3 0 11 0 3 0.13 6(2) 1.70 43.22423 0.77577 8 3 0 11 0 3 0.13 7(1) 1.60 43.22423 0.77577 8 3 0 11 0 3 0.13 8(2) 1.60 43.22423 0.77577 8 3 0 11 0 3 0.13 9(1) 1.50 42.17882 1.82118 8 0 0 14 0 2 0.70 10(2) 1.50 42.17882 1.82118 8 0 0 14 0 2 0.70 11(1) 1.80 43.22423 0.77577 8 3 0 11 0 3 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99993 (100.000% of 16) Valence Lewis 27.22430 ( 97.230% of 28) ================== ============================ Total Lewis 43.22423 ( 98.237% of 44) ----------------------------------------------------- Valence non-Lewis 0.71794 ( 1.632% of 44) Rydberg non-Lewis 0.05783 ( 0.131% of 44) ================== ============================ Total non-Lewis 0.77577 ( 1.763% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85847) BD ( 1) F 1 -Cl 2 ( 78.47%) 0.8859* F 1 s( 6.40%)p14.60( 93.43%)d 0.03( 0.17%) 0.0000 -0.2529 -0.0042 -0.0021 0.0000 0.0000 0.9666 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0348 0.0215 ( 21.53%) 0.4640*Cl 2 s( 13.47%)p 4.93( 66.43%)d 1.49( 20.10%) 0.0000 0.0000 -0.0071 0.3669 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.8136 0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 0.4457 2. (1.85847) BD ( 1)Cl 2 - F 3 ( 21.53%) 0.4640*Cl 2 s( 13.47%)p 4.93( 66.43%)d 1.49( 20.10%) 0.0000 0.0000 0.0071 -0.3669 0.0007 0.0000 -0.7046 0.0417 0.0000 -0.4068 0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 0.0242 -0.4457 ( 78.47%) 0.8859* F 3 s( 6.40%)p14.60( 93.43%)d 0.03( 0.17%) 0.0000 0.2529 0.0042 0.0021 0.8371 0.0028 0.4833 0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 0.0174 -0.0215 3. (1.85847) BD ( 1)Cl 2 - F 4 ( 21.53%) 0.4640*Cl 2 s( 13.47%)p 4.93( 66.43%)d 1.49( 20.10%) 0.0000 0.0000 -0.0071 0.3669 -0.0007 0.0000 -0.7046 0.0417 0.0000 0.4068 -0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 -0.0242 0.4457 ( 78.47%) 0.8859* F 4 s( 6.40%)p14.60( 93.43%)d 0.03( 0.17%) 0.0000 -0.2529 -0.0042 -0.0021 0.8371 0.0028 -0.4833 -0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 -0.0174 0.0215 4. (1.99999) CR ( 1) F 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 5. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99941) LP ( 1) F 1 s( 93.58%)p 0.07( 6.42%)d 0.00( 0.00%) 0.0000 0.9674 -0.0019 -0.0006 0.0000 0.0000 0.2532 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0021 13. (1.99685) LP ( 2) F 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 0.0000 -0.0217 0.0000 0.0000 14. (1.88704) LP ( 3) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0000 0.0000 0.0000 0.0000 15. (1.99952) LP ( 1)Cl 2 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 0.0000 0.0000 0.9999 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 16. (1.99947) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0254 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99941) LP ( 1) F 3 s( 93.58%)p 0.07( 6.42%)d 0.00( 0.00%) 0.0000 0.9674 -0.0019 -0.0006 -0.2193 0.0049 -0.1266 0.0028 0.0000 0.0000 0.0012 0.0000 0.0000 0.0007 -0.0021 18. (1.99685) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 0.0188 0.0109 0.0000 0.0000 19. (1.88704) LP ( 3) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.4998 0.0003 0.8657 -0.0005 0.0000 0.0000 0.0136 0.0000 0.0000 -0.0236 0.0000 20. (1.99941) LP ( 1) F 4 s( 93.58%)p 0.07( 6.42%)d 0.00( 0.00%) 0.0000 0.9674 -0.0019 -0.0006 0.2193 -0.0049 -0.1266 0.0028 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0007 -0.0021 21. (1.99685) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 -0.0188 0.0109 0.0000 0.0000 22. (1.88704) LP ( 3) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.4998 -0.0003 0.8657 -0.0005 0.0000 0.0000 -0.0136 0.0000 0.0000 -0.0236 0.0000 23. (0.00206) RY*( 1) F 1 s( 73.85%)p 0.34( 25.05%)d 0.01( 1.10%) 0.0000 -0.0036 0.8590 -0.0253 0.0000 0.0000 0.0085 -0.5004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1022 -0.0230 24. (0.00021) RY*( 2) F 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0194 0.0000 0.0000 0.9996 0.0000 0.0000 25. (0.00013) RY*( 3) F 1 s( 40.88%)p 0.00( 0.11%)d 1.44( 59.01%) 0.0000 0.0095 0.1237 0.6272 0.0000 0.0000 -0.0272 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.7317 0.2340 26. (0.00011) RY*( 4) F 1 s( 0.00%)p 1.00( 27.07%)d 2.69( 72.93%) 0.0000 0.0000 0.0000 0.0000 0.0230 -0.5198 0.0000 0.0000 0.0000 0.0000 0.8540 0.0000 0.0000 0.0000 0.0000 27. (0.00007) RY*( 5) F 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 28. (0.00003) RY*( 6) F 1 s( 52.06%)p 0.35( 18.42%)d 0.57( 29.52%) 29. (0.00000) RY*( 7) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 73.01%)d 0.37( 26.99%) 31. (0.00000) RY*( 9) F 1 s( 29.98%)p 1.75( 52.47%)d 0.59( 17.54%) 32. (0.00000) RY*(10) F 1 s( 3.24%)p 1.26( 4.10%)d28.56( 92.66%) 33. (0.01964) RY*( 1)Cl 2 s( 0.00%)p 1.00( 38.29%)d 1.61( 61.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0830 0.6132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7856 0.0000 0.0000 0.0000 0.0000 34. (0.01964) RY*( 2)Cl 2 s( 0.00%)p 1.00( 38.29%)d 1.61( 61.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0830 0.6132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7856 0.0000 35. (0.00429) RY*( 3)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 36. (0.00429) RY*( 4)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 37. (0.00076) RY*( 5)Cl 2 s( 0.00%)p 1.00( 62.06%)d 0.61( 37.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.7877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6159 0.0000 0.0000 0.0000 0.0000 38. (0.00076) RY*( 6)Cl 2 s( 0.00%)p 1.00( 62.06%)d 0.61( 37.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.7877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6159 0.0000 39. (0.00055) RY*( 7)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 40. (0.00005) RY*( 8)Cl 2 s( 61.81%)p 0.00( 0.00%)d 0.62( 38.19%) 41. (0.00000) RY*( 9)Cl 2 s( 97.82%)p 0.00( 0.00%)d 0.02( 2.18%) 42. (0.00206) RY*( 1) F 3 s( 73.85%)p 0.34( 25.05%)d 0.01( 1.10%) 0.0000 -0.0036 0.8590 -0.0253 -0.0074 0.4334 -0.0043 0.2502 0.0000 0.0000 0.0885 0.0000 0.0000 0.0511 -0.0230 43. (0.00021) RY*( 2) F 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0217 0.0194 0.0000 0.8657 0.4998 0.0000 0.0000 44. (0.00013) RY*( 3) F 3 s( 40.88%)p 0.00( 0.11%)d 1.44( 59.01%) 0.0000 0.0095 0.1237 0.6272 0.0236 -0.0173 0.0136 -0.0100 0.0000 0.0000 -0.6337 0.0000 0.0000 -0.3658 0.2340 45. (0.00011) RY*( 4) F 3 s( 0.00%)p 1.00( 27.07%)d 2.69( 72.93%) 0.0000 0.0000 0.0000 0.0000 -0.0115 0.2599 0.0199 -0.4501 0.0000 0.0000 -0.4270 0.0000 0.0000 0.7396 0.0000 46. (0.00007) RY*( 5) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 47. (0.00003) RY*( 6) F 3 s( 52.06%)p 0.35( 18.42%)d 0.57( 29.52%) 48. (0.00000) RY*( 7) F 3 s( 21.17%)p 2.85( 60.31%)d 0.87( 18.52%) 49. (0.00000) RY*( 8) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*( 9) F 3 s( 5.96%)p11.53( 68.72%)d 4.25( 25.33%) 51. (0.00000) RY*(10) F 3 s( 6.10%)p 0.09( 0.55%)d15.30( 93.35%) 52. (0.00206) RY*( 1) F 4 s( 73.85%)p 0.34( 25.05%)d 0.01( 1.10%) 0.0000 -0.0036 0.8590 -0.0253 0.0074 -0.4334 -0.0043 0.2502 0.0000 0.0000 -0.0885 0.0000 0.0000 0.0511 -0.0230 53. (0.00021) RY*( 2) F 4 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0194 0.0000 0.8657 -0.4998 0.0000 0.0000 54. (0.00013) RY*( 3) F 4 s( 40.88%)p 0.00( 0.11%)d 1.44( 59.01%) 0.0000 0.0095 0.1237 0.6272 -0.0236 0.0173 0.0136 -0.0100 0.0000 0.0000 0.6337 0.0000 0.0000 -0.3658 0.2340 55. (0.00011) RY*( 4) F 4 s( 0.00%)p 1.00( 27.07%)d 2.69( 72.93%) 0.0000 0.0000 0.0000 0.0000 0.0115 -0.2599 0.0199 -0.4501 0.0000 0.0000 0.4270 0.0000 0.0000 0.7396 0.0000 56. (0.00007) RY*( 5) F 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 57. (0.00003) RY*( 6) F 4 s( 52.06%)p 0.35( 18.42%)d 0.57( 29.52%) 58. (0.00000) RY*( 7) F 4 s( 21.17%)p 2.85( 60.31%)d 0.87( 18.52%) 59. (0.00000) RY*( 8) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00000) RY*( 9) F 4 s( 5.96%)p11.53( 68.72%)d 4.25( 25.33%) 61. (0.00000) RY*(10) F 4 s( 6.10%)p 0.09( 0.55%)d15.30( 93.35%) 62. (0.23931) BD*( 1) F 1 -Cl 2 ( 21.53%) 0.4640* F 1 s( 6.40%)p14.60( 93.43%)d 0.03( 0.17%) 0.0000 0.2529 0.0042 0.0021 0.0000 0.0000 -0.9666 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0348 -0.0215 ( 78.47%) -0.8859*Cl 2 s( 13.47%)p 4.93( 66.43%)d 1.49( 20.10%) 0.0000 0.0000 0.0071 -0.3669 0.0007 0.0000 0.0000 0.0000 0.0000 0.8136 -0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0484 -0.4457 63. (0.23931) BD*( 1)Cl 2 - F 3 ( 78.47%) 0.8859*Cl 2 s( 13.47%)p 4.93( 66.43%)d 1.49( 20.10%) 0.0000 0.0000 0.0071 -0.3669 0.0007 0.0000 -0.7046 0.0417 0.0000 -0.4068 0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 0.0242 -0.4457 ( 21.53%) -0.4640* F 3 s( 6.40%)p14.60( 93.43%)d 0.03( 0.17%) 0.0000 0.2529 0.0042 0.0021 0.8371 0.0028 0.4833 0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 0.0174 -0.0215 64. (0.23931) BD*( 1)Cl 2 - F 4 ( 78.47%) 0.8859*Cl 2 s( 13.47%)p 4.93( 66.43%)d 1.49( 20.10%) 0.0000 0.0000 -0.0071 0.3669 -0.0007 0.0000 -0.7046 0.0417 0.0000 0.4068 -0.0241 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 -0.0242 0.4457 ( 21.53%) -0.4640* F 4 s( 6.40%)p14.60( 93.43%)d 0.03( 0.17%) 0.0000 -0.2529 -0.0042 -0.0021 0.8371 0.0028 -0.4833 -0.0016 0.0000 0.0000 0.0301 0.0000 0.0000 -0.0174 0.0215 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) F 1 -Cl 2 90.0 270.0 -- -- -- 90.0 270.0 180.0 2. BD ( 1)Cl 2 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 3. BD ( 1)Cl 2 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 13. LP ( 2) F 1 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) F 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 120.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 62. BD*( 1) F 1 -Cl 2 90.0 270.0 -- -- -- 90.0 270.0 180.0 63. BD*( 1)Cl 2 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 64. BD*( 1)Cl 2 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) F 1 -Cl 2 / 28. RY*( 6) F 1 0.78 2.55 0.041 1. BD ( 1) F 1 -Cl 2 / 40. RY*( 8)Cl 2 1.79 1.65 0.050 1. BD ( 1) F 1 -Cl 2 / 47. RY*( 6) F 3 1.45 2.55 0.056 1. BD ( 1) F 1 -Cl 2 / 57. RY*( 6) F 4 1.45 2.55 0.056 1. BD ( 1) F 1 -Cl 2 / 62. BD*( 1) F 1 -Cl 2 5.03 0.60 0.050 1. BD ( 1) F 1 -Cl 2 / 63. BD*( 1)Cl 2 - F 3 53.54 0.60 0.163 1. BD ( 1) F 1 -Cl 2 / 64. BD*( 1)Cl 2 - F 4 53.54 0.60 0.163 2. BD ( 1)Cl 2 - F 3 / 28. RY*( 6) F 1 1.45 2.55 0.056 2. BD ( 1)Cl 2 - F 3 / 40. RY*( 8)Cl 2 1.79 1.65 0.050 2. BD ( 1)Cl 2 - F 3 / 47. RY*( 6) F 3 0.78 2.55 0.041 2. BD ( 1)Cl 2 - F 3 / 57. RY*( 6) F 4 1.45 2.55 0.056 2. BD ( 1)Cl 2 - F 3 / 62. BD*( 1) F 1 -Cl 2 53.54 0.60 0.163 2. BD ( 1)Cl 2 - F 3 / 63. BD*( 1)Cl 2 - F 3 5.03 0.60 0.050 2. BD ( 1)Cl 2 - F 3 / 64. BD*( 1)Cl 2 - F 4 53.54 0.60 0.163 3. BD ( 1)Cl 2 - F 4 / 28. RY*( 6) F 1 1.45 2.55 0.056 3. BD ( 1)Cl 2 - F 4 / 40. RY*( 8)Cl 2 1.79 1.65 0.050 3. BD ( 1)Cl 2 - F 4 / 47. RY*( 6) F 3 1.45 2.55 0.056 3. BD ( 1)Cl 2 - F 4 / 57. RY*( 6) F 4 0.78 2.55 0.041 3. BD ( 1)Cl 2 - F 4 / 62. BD*( 1) F 1 -Cl 2 53.54 0.60 0.163 3. BD ( 1)Cl 2 - F 4 / 63. BD*( 1)Cl 2 - F 3 53.54 0.60 0.163 3. BD ( 1)Cl 2 - F 4 / 64. BD*( 1)Cl 2 - F 4 5.03 0.60 0.050 12. LP ( 1) F 1 / 38. RY*( 6)Cl 2 0.55 1.88 0.029 12. LP ( 1) F 1 / 63. BD*( 1)Cl 2 - F 3 2.15 1.23 0.049 12. LP ( 1) F 1 / 64. BD*( 1)Cl 2 - F 4 2.15 1.23 0.049 13. LP ( 2) F 1 / 35. RY*( 3)Cl 2 2.04 1.19 0.044 14. LP ( 3) F 1 / 33. RY*( 1)Cl 2 2.50 1.17 0.049 14. LP ( 3) F 1 / 63. BD*( 1)Cl 2 - F 3 4.88 0.44 0.043 14. LP ( 3) F 1 / 64. BD*( 1)Cl 2 - F 4 4.88 0.44 0.043 15. LP ( 1)Cl 2 / 62. BD*( 1) F 1 -Cl 2 3.28 0.92 0.052 15. LP ( 1)Cl 2 / 63. BD*( 1)Cl 2 - F 3 3.28 0.92 0.052 15. LP ( 1)Cl 2 / 64. BD*( 1)Cl 2 - F 4 3.28 0.92 0.052 17. LP ( 1) F 3 / 62. BD*( 1) F 1 -Cl 2 2.15 1.23 0.049 17. LP ( 1) F 3 / 64. BD*( 1)Cl 2 - F 4 2.15 1.23 0.049 18. LP ( 2) F 3 / 35. RY*( 3)Cl 2 0.51 1.19 0.022 18. LP ( 2) F 3 / 36. RY*( 4)Cl 2 1.53 1.19 0.038 19. LP ( 3) F 3 / 33. RY*( 1)Cl 2 0.62 1.17 0.025 19. LP ( 3) F 3 / 34. RY*( 2)Cl 2 1.87 1.17 0.043 19. LP ( 3) F 3 / 62. BD*( 1) F 1 -Cl 2 4.88 0.44 0.043 19. LP ( 3) F 3 / 64. BD*( 1)Cl 2 - F 4 4.88 0.44 0.043 20. LP ( 1) F 4 / 62. BD*( 1) F 1 -Cl 2 2.15 1.23 0.049 20. LP ( 1) F 4 / 63. BD*( 1)Cl 2 - F 3 2.15 1.23 0.049 21. LP ( 2) F 4 / 35. RY*( 3)Cl 2 0.51 1.19 0.022 21. LP ( 2) F 4 / 36. RY*( 4)Cl 2 1.53 1.19 0.038 22. LP ( 3) F 4 / 33. RY*( 1)Cl 2 0.62 1.17 0.025 22. LP ( 3) F 4 / 34. RY*( 2)Cl 2 1.87 1.17 0.043 22. LP ( 3) F 4 / 62. BD*( 1) F 1 -Cl 2 4.88 0.44 0.043 22. LP ( 3) F 4 / 63. BD*( 1)Cl 2 - F 3 4.88 0.44 0.043 62. BD*( 1) F 1 -Cl 2 / 28. RY*( 6) F 1 1.48 1.96 0.139 62. BD*( 1) F 1 -Cl 2 / 34. RY*( 2)Cl 2 3.22 0.73 0.120 62. BD*( 1) F 1 -Cl 2 / 40. RY*( 8)Cl 2 2.37 1.05 0.129 62. BD*( 1) F 1 -Cl 2 / 47. RY*( 6) F 3 0.77 1.96 0.100 62. BD*( 1) F 1 -Cl 2 / 57. RY*( 6) F 4 0.77 1.96 0.100 63. BD*( 1)Cl 2 - F 3 / 28. RY*( 6) F 1 0.77 1.96 0.100 63. BD*( 1)Cl 2 - F 3 / 33. RY*( 1)Cl 2 2.42 0.73 0.104 63. BD*( 1)Cl 2 - F 3 / 34. RY*( 2)Cl 2 0.81 0.73 0.060 63. BD*( 1)Cl 2 - F 3 / 40. RY*( 8)Cl 2 2.37 1.05 0.129 63. BD*( 1)Cl 2 - F 3 / 47. RY*( 6) F 3 1.48 1.96 0.139 63. BD*( 1)Cl 2 - F 3 / 57. RY*( 6) F 4 0.77 1.96 0.100 64. BD*( 1)Cl 2 - F 4 / 28. RY*( 6) F 1 0.77 1.96 0.100 64. BD*( 1)Cl 2 - F 4 / 33. RY*( 1)Cl 2 2.42 0.73 0.104 64. BD*( 1)Cl 2 - F 4 / 34. RY*( 2)Cl 2 0.81 0.73 0.060 64. BD*( 1)Cl 2 - F 4 / 40. RY*( 8)Cl 2 2.37 1.05 0.129 64. BD*( 1)Cl 2 - F 4 / 47. RY*( 6) F 3 0.77 1.96 0.100 64. BD*( 1)Cl 2 - F 4 / 57. RY*( 6) F 4 1.48 1.96 0.139 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1) F 1 -Cl 2 1.85847 -0.57283 63(g),64(g),62(g),40(g) 47(v),57(v),28(g) 2. BD ( 1)Cl 2 - F 3 1.85847 -0.57283 62(g),64(g),63(g),40(g) 28(v),57(v),47(g) 3. BD ( 1)Cl 2 - F 4 1.85847 -0.57283 62(g),63(g),64(g),40(g) 28(v),47(v),57(g) 4. CR ( 1) F 1 1.99999 -24.58619 63(v),64(v) 5. CR ( 1)Cl 2 2.00000 -100.99483 6. CR ( 2)Cl 2 1.99999 -10.46946 7. CR ( 3)Cl 2 1.99999 -7.44748 8. CR ( 4)Cl 2 1.99999 -7.44748 9. CR ( 5)Cl 2 2.00000 -7.42820 10. CR ( 1) F 3 1.99999 -24.58619 62(v),64(v) 11. CR ( 1) F 4 1.99999 -24.58619 62(v),63(v) 12. LP ( 1) F 1 1.99941 -1.20689 63(v),64(v),38(v) 13. LP ( 2) F 1 1.99685 -0.42158 35(v) 14. LP ( 3) F 1 1.88704 -0.41907 63(v),64(v),33(v) 15. LP ( 1)Cl 2 1.99952 -0.89836 62(g),63(g),64(g) 16. LP ( 2)Cl 2 1.99947 -0.44759 17. LP ( 1) F 3 1.99941 -1.20689 62(v),64(v) 18. LP ( 2) F 3 1.99685 -0.42158 36(v),35(v) 19. LP ( 3) F 3 1.88704 -0.41907 62(v),64(v),34(v),33(v) 20. LP ( 1) F 4 1.99941 -1.20689 62(v),63(v) 21. LP ( 2) F 4 1.99685 -0.42158 36(v),35(v) 22. LP ( 3) F 4 1.88704 -0.41907 62(v),63(v),34(v),33(v) 23. RY*( 1) F 1 0.00206 1.66800 24. RY*( 2) F 1 0.00021 1.82346 25. RY*( 3) F 1 0.00013 2.81045 26. RY*( 4) F 1 0.00011 1.74318 27. RY*( 5) F 1 0.00007 1.19811 28. RY*( 6) F 1 0.00003 1.98191 29. RY*( 7) F 1 0.00000 1.82096 30. RY*( 8) F 1 0.00000 1.36252 31. RY*( 9) F 1 0.00000 2.01641 32. RY*( 10) F 1 0.00000 1.77847 33. RY*( 1)Cl 2 0.01964 0.75116 34. RY*( 2)Cl 2 0.01964 0.75116 35. RY*( 3)Cl 2 0.00429 0.76574 36. RY*( 4)Cl 2 0.00429 0.76574 37. RY*( 5)Cl 2 0.00076 0.67267 38. RY*( 6)Cl 2 0.00076 0.67267 39. RY*( 7)Cl 2 0.00055 0.38573 40. RY*( 8)Cl 2 0.00005 1.07703 41. RY*( 9)Cl 2 0.00000 3.95691 42. RY*( 1) F 3 0.00206 1.66800 43. RY*( 2) F 3 0.00021 1.82346 44. RY*( 3) F 3 0.00013 2.81045 45. RY*( 4) F 3 0.00011 1.74318 46. RY*( 5) F 3 0.00007 1.19811 47. RY*( 6) F 3 0.00003 1.98191 48. RY*( 7) F 3 0.00000 1.75389 49. RY*( 8) F 3 0.00000 1.82096 50. RY*( 9) F 3 0.00000 1.46882 51. RY*( 10) F 3 0.00000 1.93468 52. RY*( 1) F 4 0.00206 1.66800 53. RY*( 2) F 4 0.00021 1.82346 54. RY*( 3) F 4 0.00013 2.81045 55. RY*( 4) F 4 0.00011 1.74318 56. RY*( 5) F 4 0.00007 1.19811 57. RY*( 6) F 4 0.00003 1.98191 58. RY*( 7) F 4 0.00000 1.75389 59. RY*( 8) F 4 0.00000 1.82096 60. RY*( 9) F 4 0.00000 1.46882 61. RY*( 10) F 4 0.00000 1.93468 62. BD*( 1) F 1 -Cl 2 0.23931 0.02229 64(g),63(g),34(g),40(g) 28(g),47(v),57(v) 63. BD*( 1)Cl 2 - F 3 0.23931 0.02229 64(g),62(g),40(g),33(g) 47(g),28(v),57(v),34(g) 64. BD*( 1)Cl 2 - F 4 0.23931 0.02229 63(g),62(g),40(g),33(g) 57(g),28(v),47(v),34(g) ------------------------------- Total Lewis 43.22423 ( 98.2369%) Valence non-Lewis 0.71794 ( 1.6317%) Rydberg non-Lewis 0.05783 ( 0.1314%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -43.1651 -43.1623 -1.1092 -1.1078 -0.0204 0.0038 Low frequencies --- 0.0546 5.0375 416.5474 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.4217389 22.4214547 3.9208924 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 ?A ?A A2" Frequencies -- -43.1651 -43.1623 416.5474 Red. masses -- 20.2714 20.2714 26.4988 Frc consts -- 0.0223 0.0223 2.7090 IR Inten -- 0.4977 0.4976 25.2802 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 0.35 0.00 0.70 0.00 0.00 0.00 0.00 0.42 2 17 0.00 0.28 0.00 -0.28 0.00 0.00 0.00 0.00 -0.69 3 9 0.46 -0.44 0.00 -0.09 -0.46 0.00 0.00 0.00 0.42 4 9 -0.46 -0.44 0.00 -0.09 0.46 0.00 0.00 0.00 0.42 4 5 6 ?B ?A ?A Frequencies -- 559.3495 610.8718 610.8720 Red. masses -- 18.9984 24.3647 24.3647 Frc consts -- 3.5021 5.3569 5.3569 IR Inten -- 0.0000 211.2358 211.2290 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 -0.58 0.00 -0.05 0.00 0.00 0.00 -0.66 0.00 2 17 0.00 0.00 0.00 0.58 0.00 0.00 0.00 0.58 0.00 3 9 0.50 0.29 0.00 -0.51 -0.27 0.00 -0.27 -0.20 0.00 4 9 -0.50 0.29 0.00 -0.51 0.27 0.00 0.27 -0.20 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 91.96406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.10096 314.10096 628.20192 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.27575 0.27575 0.13788 Rotational constants (GHZ): 5.74574 5.74574 2.87287 2 imaginary frequencies ignored. Zero-point vibrational energy 13144.8 (Joules/Mol) 3.14169 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 599.32 804.78 878.91 878.91 (Kelvin) Zero-point correction= 0.005007 (Hartree/Particle) Thermal correction to Energy= 0.008625 Thermal correction to Enthalpy= 0.009569 Thermal correction to Gibbs Free Energy= -0.020759 Sum of electronic and zero-point Energies= -759.436489 Sum of electronic and thermal Energies= -759.432871 Sum of electronic and thermal Enthalpies= -759.431927 Sum of electronic and thermal Free Energies= -759.462254 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.412 10.533 63.830 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 22.070 Vibrational 3.635 4.571 2.292 Vibration 1 0.780 1.434 0.904 Vibration 2 0.915 1.119 0.525 Vibration 3 0.970 1.009 0.431 Vibration 4 0.970 1.009 0.431 Q Log10(Q) Ln(Q) Total Bot 0.353452D+10 9.548331 21.985845 Total V=0 0.709904D+12 11.851199 27.288395 Vib (Bot) 0.686490D-02 -2.163365 -4.981333 Vib (Bot) 1 0.422645D+00 -0.374024 -0.861223 Vib (Bot) 2 0.278039D+00 -0.555895 -1.279994 Vib (Bot) 3 0.241700D+00 -0.616723 -1.420058 Vib (Bot) 4 0.241700D+00 -0.616723 -1.420058 Vib (V=0) 0.137881D+01 0.139503 0.321217 Vib (V=0) 1 0.115470D+01 0.062468 0.143838 Vib (V=0) 2 0.107211D+01 0.030238 0.069625 Vib (V=0) 3 0.105535D+01 0.023398 0.053877 Vib (V=0) 4 0.105535D+01 0.023398 0.053877 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.148530D+05 4.171814 9.605957 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000011067 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.000000000 3 9 -0.000005533 0.000009578 0.000000334 4 9 -0.000005533 -0.000009578 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011067 RMS 0.000005533 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011067 RMS 0.000007245 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16695 R2 0.02900 0.16695 R3 0.02900 0.02900 0.16695 A1 -0.00664 -0.00664 0.01328 -0.00050 A2 -0.00664 0.01328 -0.00664 0.00025 -0.00050 A3 0.01328 -0.00664 -0.00664 0.00025 0.00025 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 -0.00050 D1 0.00000 0.13072 ITU= 0 Eigenvalues --- -0.00355 -0.00355 0.13072 0.14076 0.14076 Eigenvalues --- 0.22494 Eigenvalue 1 is -3.55D-03 should be greater than 0.000000 Eigenvector: A3 A2 A1 R1 R2 1 0.80852 -0.40426 -0.40426 -0.11383 0.05691 R3 D1 1 0.05691 0.00000 Eigenvalue 2 is -3.55D-03 should be greater than 0.000000 Eigenvector: A1 A2 R3 R2 A3 1 0.70020 -0.70020 -0.09858 0.09858 0.00000 R1 D1 1 0.00000 0.00000 Angle between quadratic step and forces= 0.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31994 0.00001 0.00000 0.00005 0.00005 3.31999 R2 3.31994 0.00001 0.00000 0.00005 0.00005 3.31999 R3 3.31994 0.00001 0.00000 0.00005 0.00005 3.31999 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-8.166599D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7568 -DE/DX = 0.0 ! ! R2 R(2,3) 1.7568 -DE/DX = 0.0 ! ! R3 R(2,4) 1.7568 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A2 A(1,2,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,2,4) 120.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d,p)|Cl1F3|JKO116|02- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||help ,me||0,1|F,-0.949526176,0.492424237,-0.0000000002|C l,-2.70636364,0.492424238,0.|F,-3.5847823712,2.0129632765,0.0530983983 |F,-3.5847823728,-1.0281147997,-0.0530983981||Version=EM64W-G09RevD.01 |HF=-759.4414957|RMSD=7.028e-019|RMSF=5.533e-006|ZeroPoint=0.0050066|T hermal=0.0086247|Dipole=0.,0.,0.|DipoleDeriv=-1.2225588,0.,0.,0.,-0.01 90392,0.0080614,0.,0.0080614,-0.249607,1.8619837,0.,0.,0.,1.8606724,0. 0387974,0.,0.0387974,0.751016,-0.3197102,0.52095,0.018192,0.5209509,-0 .9208035,-0.0234289,0.018192,-0.0234289,-0.2507056,-0.3197102,-0.52095 ,-0.018192,-0.5209509,-0.9208035,-0.0234289,-0.018192,-0.0234289,-0.25 07056|Polar=31.2552669,0.,31.2290766,0.,0.7398987,10.0669903|PG=D03H [ O(Cl1),3C2(F1)]|NImag=2||0.16695467,0.,-0.00011285,0.,-0.00055608,0.01 579169,-0.14835411,0.,0.,0.23780987,0.,-0.01023304,0.00129912,0.,0.237 69346,0.,0.00129912,-0.04738972,0.,0.00333101,0.14242206,-0.00930005,- 0.00306401,-0.00010700,-0.04472858,0.05979113,0.00208795,0.04163947,0. 02809385,0.00517272,-0.00037153,0.05979069,-0.11373093,-0.00231510,-0. 07230669,0.12504972,0.00098106,-0.00037153,0.01579902,0.00208794,-0.00 231510,-0.04751605,-0.00252501,0.00381470,0.01594432,-0.00930005,0.003 06401,0.00010700,-0.04472858,-0.05979113,-0.00208795,0.01238964,-0.015 57893,-0.00054403,0.04163947,-0.02809385,0.00517272,-0.00037153,-0.059 79069,-0.11373093,-0.00231510,0.01557893,-0.01649056,-0.00112803,0.072 30669,0.12504972,-0.00098106,-0.00037153,0.01579902,-0.00208794,-0.002 31510,-0.04751605,0.00054403,-0.00112803,0.01577260,0.00252501,0.00381 470,0.01594432||-0.00001107,0.,0.,0.,0.,0.,0.00000553,-0.00000958,-0.0 0000033,0.00000553,0.00000958,0.00000033|||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 20:29:00 2017.