Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6736. 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 22-Feb-2018 ****************************************** %chk=H:\1st Year Labs\LChandler_ClF3_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- ClF3 Optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.97523 0.51084 0. F -1.76023 1.8705 0. F 0.59477 0.51084 0. F -1.76023 -0.84882 0. 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(1,3) 1.57 estimate D2E/DX2 ! ! R3 R(1,4) 1.57 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.975232 0.510836 0.000000 2 9 0 -1.760232 1.870496 0.000000 3 9 0 0.594768 0.510836 0.000000 4 9 0 -1.760232 -0.848824 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.570000 0.000000 3 F 1.570000 2.719320 0.000000 4 F 1.570000 2.719320 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 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.570000 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 201.9960801305 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=3090094. 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) = -759.381757241 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 Cl 1S 0.99601 0.00000 0.00000 0.00000 -0.28481 2 2S 0.01515 0.00000 0.00000 0.00002 1.02285 3 2PX 0.00000 0.00000 0.00016 0.00000 0.00000 4 2PY 0.00000 -0.00016 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02113 0.00000 0.00000 -0.00068 0.06904 7 3PX 0.00000 0.00000 -0.00056 0.00000 0.00000 8 3PY 0.00000 0.00056 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00159 0.00000 0.00000 -0.00143 -0.00960 11 4PX 0.00000 0.00000 0.00105 0.00000 0.00000 12 4PY 0.00000 -0.00105 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00772 -0.00040 0.00000 0.00072 -0.01349 15 5YY 0.00772 0.00040 0.00000 0.00072 -0.01349 16 5ZZ 0.00761 0.00000 0.00000 0.00028 -0.01629 17 5XY 0.00000 0.00000 0.00046 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00002 0.81073 0.00000 0.57331 -0.00002 21 2S 0.00015 0.01585 0.00000 0.01136 0.00020 22 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 23 2PY -0.00003 -0.00039 0.00000 -0.00031 -0.00011 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00023 0.01315 0.00000 0.00881 -0.00044 26 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000 27 3PY 0.00003 0.00005 0.00000 0.00001 0.00179 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00011 -0.00672 0.00000 -0.00463 0.00024 30 4YY -0.00010 -0.00697 0.00000 -0.00474 -0.00088 31 4ZZ 0.00012 -0.00675 0.00000 -0.00459 0.00029 32 4XY 0.00000 0.00000 0.00008 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00002 -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 Cl 1S 0.00000 0.00000 0.00000 0.04271 0.00000 2 2S 0.00000 0.00000 0.00000 -0.18939 0.00000 3 2PX 0.99035 0.00000 0.00000 0.00000 0.07703 4 2PY 0.00000 0.99035 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.99170 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.37244 0.00000 7 3PX 0.03175 0.00000 0.00000 0.00000 -0.16232 8 3PY 0.00000 0.03175 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.02630 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.04165 0.00000 11 4PX -0.00581 0.00000 0.00000 0.00000 0.00214 12 4PY 0.00000 -0.00581 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00669 0.00000 0.00000 14 5XX 0.00000 -0.00187 0.00000 0.01138 0.00000 15 5YY 0.00000 0.00187 0.00000 0.01138 0.00000 16 5ZZ 0.00000 0.00000 0.00000 -0.03342 0.00000 17 5XY -0.00216 0.00000 0.00000 0.00000 0.03799 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00003 0.00000 -0.11166 0.00000 21 2S 0.00000 0.00101 0.00000 0.24543 0.00000 22 2PX 0.00005 0.00000 0.00000 0.00000 -0.00421 23 2PY 0.00000 -0.00025 0.00000 -0.06198 0.00000 24 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 25 3S 0.00000 -0.00266 0.00000 0.23353 0.00000 26 3PX -0.00027 0.00000 0.00000 0.00000 -0.00416 27 3PY 0.00000 0.00439 0.00000 -0.04105 0.00000 28 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 29 4XX 0.00000 0.00096 0.00000 0.00281 0.00000 30 4YY 0.00000 -0.00193 0.00000 0.02021 0.00000 31 4ZZ 0.00000 0.00093 0.00000 0.00059 0.00000 32 4XY 0.00073 0.00000 0.00000 0.00000 0.00134 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00058 0.00000 0.00000 35 3 F 1S -0.00003 -0.00002 0.00000 -0.11166 -0.15901 36 2S -0.00087 -0.00051 0.00000 0.24543 0.35545 37 2PX -0.00017 -0.00013 0.00000 0.05367 0.05307 38 2PY -0.00013 -0.00003 0.00000 0.03099 0.03307 39 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 40 3S 0.00230 0.00133 0.00000 0.23353 0.33930 41 3PX 0.00322 0.00202 0.00000 0.03555 0.03202 42 3PY 0.00202 0.00089 0.00000 0.02052 0.02089 43 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 44 4XX 0.00077 0.00108 0.00000 0.01586 0.01772 45 4YY 0.00007 -0.00059 0.00000 0.00716 0.01095 46 4ZZ -0.00080 -0.00046 0.00000 0.00059 0.00442 47 4XY 0.00144 0.00041 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 0.00003 -0.00002 0.00000 -0.11166 0.15901 51 2S 0.00087 -0.00051 0.00000 0.24543 -0.35545 52 2PX -0.00017 0.00013 0.00000 -0.05367 0.05307 53 2PY 0.00013 -0.00003 0.00000 0.03099 -0.03307 54 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 55 3S -0.00230 0.00133 0.00000 0.23353 -0.33930 56 3PX 0.00322 -0.00202 0.00000 -0.03555 0.03202 57 3PY -0.00202 0.00089 0.00000 0.02052 -0.02089 58 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 59 4XX -0.00077 0.00108 0.00000 0.01586 -0.01772 60 4YY -0.00007 -0.00059 0.00000 0.00716 -0.01095 61 4ZZ 0.00080 -0.00046 0.00000 0.00059 -0.00442 62 4XY 0.00144 -0.00041 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 Cl 1S 0.00000 0.07097 0.00000 0.00000 0.00000 2 2S 0.00000 -0.31036 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.18842 0.00000 0.00000 4 2PY -0.07703 0.00000 0.00000 -0.18842 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.20193 6 3S 0.00000 0.70199 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.47736 0.00000 0.00000 8 3PY 0.16232 0.00000 0.00000 0.47736 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.51693 10 4S 0.00000 0.18126 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.08060 0.00000 0.00000 12 4PY -0.00214 0.00000 0.00000 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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 Cl 1S 1.99873 2 2S 1.99059 3 2PX 1.98620 4 2PY 1.98620 5 2PZ 1.99472 6 3S 1.68437 7 3PX 0.72483 8 3PY 0.72483 9 3PZ 1.53378 10 4S 0.43657 11 4PX 0.13076 12 4PY 0.13076 13 4PZ 0.47501 14 5XX 0.02584 15 5YY 0.02584 16 5ZZ 0.03094 17 5XY 0.07793 18 5XZ 0.02756 19 5YZ 0.02756 20 2 F 1S 1.99332 21 2S 0.95963 22 2PX 1.09312 23 2PY 0.98201 24 2PZ 1.21432 25 3S 0.96238 26 3PX 0.72720 27 3PY 0.57201 28 3PZ 0.76045 29 4XX 0.00891 30 4YY 0.04019 31 4ZZ 0.00468 32 4XY 0.00510 33 4XZ 0.00002 34 4YZ 0.00566 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 Cl 16.445780 -0.144252 -0.144252 -0.144252 2 F -0.144252 9.461357 0.005943 0.005943 3 F -0.144252 0.005943 9.461357 0.005943 4 F -0.144252 0.005943 0.005943 9.461357 Mulliken charges: 1 1 Cl 0.986976 2 F -0.328992 3 F -0.328992 4 F -0.328992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.986976 2 F -0.328992 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= 2.019960801305D+02 E-N=-2.211155591588D+03 KE= 7.571512269526D+02 Symmetry A1 KE= 5.494190510986D+02 Symmetry A2 KE= 6.327817481512D+00 Symmetry B1 KE= 1.416393438308D+02 Symmetry B2 KE= 5.976501454167D+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= 7.571512269526D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ClF3 Optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.32184 2 Cl 1 S Cor( 2S) 1.99997 -12.05485 3 Cl 1 S Val( 3S) 1.99392 -0.86661 4 Cl 1 S Ryd( 4S) 0.03751 0.34136 5 Cl 1 S Ryd( 5S) 0.00001 4.23615 6 Cl 1 px Cor( 2p) 1.99998 -7.42835 7 Cl 1 px Val( 3p) 0.74918 -0.31516 8 Cl 1 px Ryd( 4p) 0.01185 0.44287 9 Cl 1 py Cor( 2p) 1.99998 -7.42835 10 Cl 1 py Val( 3p) 0.74918 -0.31516 11 Cl 1 py Ryd( 4p) 0.01185 0.44287 12 Cl 1 pz Cor( 2p) 1.99999 -7.40598 13 Cl 1 pz Val( 3p) 1.99577 -0.42135 14 Cl 1 pz Ryd( 4p) 0.00308 0.39391 15 Cl 1 dxy Ryd( 3d) 0.02300 0.86737 16 Cl 1 dxz Ryd( 3d) 0.00881 0.74500 17 Cl 1 dyz Ryd( 3d) 0.00881 0.74500 18 Cl 1 dx2y2 Ryd( 3d) 0.02300 0.86737 19 Cl 1 dz2 Ryd( 3d) 0.02807 0.83999 20 F 2 S Cor( 1S) 1.99998 -24.55967 21 F 2 S Val( 2S) 1.93921 -1.28664 22 F 2 S Ryd( 3S) 0.00187 1.70650 23 F 2 S Ryd( 4S) 0.00001 3.65258 24 F 2 px Val( 2p) 1.86869 -0.43491 25 F 2 px Ryd( 3p) 0.00008 1.32389 26 F 2 py Val( 2p) 1.64267 -0.45628 27 F 2 py Ryd( 3p) 0.00046 1.64725 28 F 2 pz Val( 2p) 1.99254 -0.43726 29 F 2 pz Ryd( 3p) 0.00009 1.23741 30 F 2 dxy Ryd( 3d) 0.00228 1.90717 31 F 2 dxz Ryd( 3d) 0.00000 1.80013 32 F 2 dyz Ryd( 3d) 0.00187 1.88828 33 F 2 dx2y2 Ryd( 3d) 0.00158 2.18567 34 F 2 dz2 Ryd( 3d) 0.00067 1.93097 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 ----------------------------------------------------------------------- Cl 1 1.35605 9.99993 5.48804 0.15598 15.64395 F 2 -0.45202 1.99998 7.44311 0.00893 9.45202 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 ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.99)3p( 3.49)4S( 0.04)3d( 0.09)4p( 0.03) F 2 [core]2S( 1.94)2p( 5.50)3d( 0.01) 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)Cl 1 - F 2 ( 19.31%) 0.4395*Cl 1 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 ( 80.69%) 0.8983* F 2 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 2. (1.92197) BD ( 1)Cl 1 - F 3 ( 19.31%) 0.4395*Cl 1 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 1 - F 4 ( 19.31%) 0.4395*Cl 1 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. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99997) CR ( 2)Cl 1 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 6. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99881) LP ( 1)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99794) LP ( 2)Cl 1 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 14. (1.99837) LP ( 1) F 2 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 15. (1.99404) LP ( 2) F 2 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 16. (1.87086) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0340 0.0000 0.0000 0.0000 0.0000 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. (0.03639) RY*( 1)Cl 1 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 24. (0.03639) RY*( 2)Cl 1 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 25. (0.00881) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 26. (0.00881) RY*( 4)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 27. (0.00149) RY*( 5)Cl 1 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 28. (0.00149) RY*( 6)Cl 1 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 29. (0.00028) RY*( 7)Cl 1 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 30. (0.00004) RY*( 8)Cl 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 9)Cl 1 s( 98.89%)p 0.00( 0.00%)d 0.01( 1.11%) 32. (0.00213) RY*( 1) F 2 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 33. (0.00042) RY*( 2) F 2 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 34. (0.00019) RY*( 3) F 2 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 35. (0.00008) RY*( 4) F 2 s( 15.71%)p 4.13( 64.88%)d 1.24( 19.41%) 36. (0.00005) RY*( 5) F 2 s( 0.00%)p 1.00( 88.24%)d 0.13( 11.76%) 37. (0.00002) RY*( 6) F 2 s( 7.26%)p 0.12( 0.90%)d12.65( 91.84%) 38. (0.00000) RY*( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 60.42%)d 0.66( 39.58%) 40. (0.00000) RY*( 9) F 2 s( 97.07%)p 0.02( 1.76%)d 0.01( 1.16%) 41. (0.00000) RY*(10) F 2 s( 6.30%)p 2.24( 14.13%)d12.63( 79.57%) 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)Cl 1 - F 2 ( 80.69%) 0.8983*Cl 1 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 ( 19.31%) -0.4395* F 2 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 63. (0.18175) BD*( 1)Cl 1 - F 3 ( 80.69%) 0.8983*Cl 1 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 1 - F 4 ( 80.69%) 0.8983*Cl 1 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)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 2. BD ( 1)Cl 1 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 3. BD ( 1)Cl 1 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 120.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 64. BD*( 1)Cl 1 - 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)Cl 1 - F 2 / 29. RY*( 7)Cl 1 0.87 1.58 0.034 1. BD ( 1)Cl 1 - F 2 / 42. RY*( 1) F 3 1.04 2.50 0.046 1. BD ( 1)Cl 1 - F 2 / 52. RY*( 1) F 4 1.04 2.50 0.046 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 29.93 0.85 0.146 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 29.93 0.85 0.146 2. BD ( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 0.87 1.58 0.034 2. BD ( 1)Cl 1 - F 3 / 32. RY*( 1) F 2 1.04 2.50 0.046 2. BD ( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 1.04 2.50 0.046 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 29.93 0.85 0.146 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 29.93 0.85 0.146 3. BD ( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 0.87 1.58 0.034 3. BD ( 1)Cl 1 - F 4 / 32. RY*( 1) F 2 1.04 2.50 0.046 3. BD ( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 1.04 2.50 0.046 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 29.93 0.85 0.146 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 29.93 0.85 0.146 5. CR ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 0.66 12.16 0.084 5. CR ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 0.66 12.16 0.084 5. CR ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 0.66 12.16 0.084 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 0.90 24.66 0.140 9. CR ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 0.90 24.66 0.140 10. CR ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 0.90 24.66 0.140 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 0.90 24.66 0.140 11. CR ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 0.90 24.66 0.140 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 0.90 24.66 0.140 12. LP ( 1)Cl 1 / 33. RY*( 2) F 2 0.50 2.18 0.030 12. LP ( 1)Cl 1 / 43. RY*( 2) F 3 0.50 2.18 0.030 12. LP ( 1)Cl 1 / 53. RY*( 2) F 4 0.50 2.18 0.030 13. LP ( 2)Cl 1 / 32. RY*( 1) F 2 0.85 2.62 0.042 13. LP ( 2)Cl 1 / 42. RY*( 1) F 3 0.85 2.62 0.042 13. LP ( 2)Cl 1 / 52. RY*( 1) F 4 0.85 2.62 0.042 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 4.26 0.97 0.060 13. LP ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 4.26 0.97 0.060 13. LP ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 4.26 0.97 0.060 14. LP ( 1) F 2 / 28. RY*( 6)Cl 1 1.07 1.79 0.039 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 3.18 1.25 0.059 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 3.18 1.25 0.059 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 4.31 1.18 0.064 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 5.63 1.08 0.071 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 9.67 0.54 0.065 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 9.67 0.54 0.065 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.80 1.79 0.034 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 3.18 1.25 0.059 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 3.18 1.25 0.059 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 1.08 1.18 0.032 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 3.23 1.18 0.055 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 1.41 1.08 0.036 19. LP ( 3) F 3 / 24. RY*( 2)Cl 1 4.23 1.08 0.062 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 9.67 0.54 0.065 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 9.67 0.54 0.065 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.80 1.79 0.034 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 3.18 1.25 0.059 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 3.18 1.25 0.059 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 1.08 1.18 0.032 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 3.23 1.18 0.055 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 1.41 1.08 0.036 22. LP ( 3) F 4 / 24. RY*( 2)Cl 1 4.23 1.08 0.062 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 9.67 0.54 0.065 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 9.67 0.54 0.065 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 8.41 0.54 0.182 62. BD*( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 2.30 0.74 0.122 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 0.64 2.37 0.115 62. BD*( 1)Cl 1 - F 2 / 42. RY*( 1) F 3 0.58 1.65 0.091 62. BD*( 1)Cl 1 - F 2 / 52. RY*( 1) F 4 0.58 1.65 0.091 63. BD*( 1)Cl 1 - F 3 / 23. RY*( 1)Cl 1 6.31 0.54 0.158 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 2.10 0.54 0.091 63. BD*( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 2.30 0.74 0.122 63. BD*( 1)Cl 1 - F 3 / 32. RY*( 1) F 2 0.58 1.65 0.091 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 0.64 2.37 0.115 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.58 1.65 0.091 64. BD*( 1)Cl 1 - F 4 / 23. RY*( 1)Cl 1 6.31 0.54 0.158 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 2.10 0.54 0.091 64. BD*( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 2.30 0.74 0.122 64. BD*( 1)Cl 1 - F 4 / 32. RY*( 1) F 2 0.58 1.65 0.091 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.58 1.65 0.091 64. BD*( 1)Cl 1 - 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)Cl 1 - F 2 1.92197 -0.74756 63(g),64(g),42(v),52(v) 29(g) 2. BD ( 1)Cl 1 - F 3 1.92197 -0.74756 62(g),64(g),32(v),52(v) 29(g) 3. BD ( 1)Cl 1 - F 4 1.92197 -0.74756 62(g),63(g),32(v),42(v) 29(g) 4. CR ( 1)Cl 1 2.00000 -99.32184 5. CR ( 2)Cl 1 1.99997 -12.05482 62(g),63(g),64(g) 6. CR ( 3)Cl 1 1.99998 -7.42835 7. CR ( 4)Cl 1 1.99998 -7.42835 8. CR ( 5)Cl 1 1.99999 -7.40597 9. CR ( 1) F 2 1.99998 -24.55976 63(v),64(v) 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)Cl 1 1.99881 -0.42264 33(v),43(v),53(v) 13. LP ( 2)Cl 1 1.99794 -0.86578 62(g),63(g),64(g),32(v) 42(v),52(v) 14. LP ( 1) F 2 1.99837 -1.15132 63(v),64(v),28(v) 15. LP ( 2) F 2 1.99404 -0.43846 25(v) 16. LP ( 3) F 2 1.87086 -0.43617 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99837 -1.15132 62(v),64(v),27(v) 18. LP ( 2) F 3 1.99404 -0.43846 26(v),25(v) 19. LP ( 3) F 3 1.87086 -0.43617 62(v),64(v),24(v),23(v) 20. LP ( 1) F 4 1.99837 -1.15132 62(v),63(v),27(v) 21. LP ( 2) F 4 1.99404 -0.43846 26(v),25(v) 22. LP ( 3) F 4 1.87086 -0.43617 62(v),63(v),24(v),23(v) 23. RY*( 1)Cl 1 0.03639 0.64011 24. RY*( 2)Cl 1 0.03639 0.64011 25. RY*( 3)Cl 1 0.00881 0.74500 26. RY*( 4)Cl 1 0.00881 0.74500 27. RY*( 5)Cl 1 0.00149 0.63842 28. RY*( 6)Cl 1 0.00149 0.63842 29. RY*( 7)Cl 1 0.00028 0.83682 30. RY*( 8)Cl 1 0.00004 0.39520 31. RY*( 9)Cl 1 0.00000 4.17376 32. RY*( 1) F 2 0.00213 1.75642 33. RY*( 2) F 2 0.00042 1.76148 34. RY*( 3) F 2 0.00019 1.79889 35. RY*( 4) F 2 0.00008 1.41857 36. RY*( 5) F 2 0.00005 1.36542 37. RY*( 6) F 2 0.00002 2.47015 38. RY*( 7) F 2 0.00000 1.80013 39. RY*( 8) F 2 0.00000 1.43343 40. RY*( 9) F 2 0.00000 3.77136 41. RY*( 10) F 2 0.00000 1.70740 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)Cl 1 - F 2 0.18175 0.10149 64(g),63(g),24(g),29(g) 37(g),42(v),52(v) 63. BD*( 1)Cl 1 - F 3 0.18175 0.10149 64(g),62(g),23(g),29(g) 24(g),47(g),32(v),52(v) 64. BD*( 1)Cl 1 - F 4 0.18175 0.10149 62(g),63(g),23(g),29(g) 24(g),57(g),32(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 17 0.000000000 0.000000000 0.000000000 2 9 -0.066379142 0.114972047 0.000000000 3 9 0.132758285 0.000000000 0.000000000 4 9 -0.066379142 -0.114972047 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.132758285 RMS 0.066379142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132758285 RMS 0.086910698 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=-8.06599587D-02 EMin= 2.08950907D-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)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.93D-13 for atom 1. 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 17 0 -0.975232 0.510836 0.000000 2 9 0 -1.806060 1.949872 0.000000 3 9 0 0.686424 0.510836 0.000000 4 9 0 -1.806060 -0.928201 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.661656 0.000000 3 F 1.661656 2.878073 0.000000 4 F 1.661656 2.878073 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 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.661656 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 190.8540704054 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:\1st Year Labs\LChandler_ClF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?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=3090094. 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) = -759.428458917 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 17 0.000000000 0.000000000 0.000000000 2 9 -0.026323707 0.045593999 0.000000000 3 9 0.052647415 0.000000000 0.000000000 4 9 -0.026323707 -0.045593999 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.052647415 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 0.052647415 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= 2.08950907D-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 4.72D-12 for atom 3. 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 17 0 -0.975232 0.510836 0.000000 2 9 0 -1.855489 2.035486 0.000000 3 9 0 0.785282 0.510836 0.000000 4 9 0 -1.855489 -1.013814 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.760514 0.000000 3 F 1.760514 3.049300 0.000000 4 F 1.760514 3.049300 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 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.760514 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 180.1370580082 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:\1st Year Labs\LChandler_ClF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?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=3090094. 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 17 0.000000000 0.000000000 0.000000000 2 9 0.000768050 -0.001330301 0.000000000 3 9 -0.001536099 0.000000000 0.000000000 4 9 0.000768050 0.001330301 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536099 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 0.001536099 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= 2.08950907D-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 5.63D-13 for atom 4. 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 17 0 -0.975232 0.510836 0.000000 2 9 0 -1.853651 2.032302 0.000000 3 9 0 0.781605 0.510836 0.000000 4 9 0 -1.853651 -1.010630 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.756837 0.000000 3 F 1.756837 3.042932 0.000000 4 F 1.756837 3.042932 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 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.756837 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 180.5140498030 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:\1st Year Labs\LChandler_ClF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?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=3090094. 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 17 0.000000000 0.000000000 0.000000000 2 9 -0.000005533 0.000009584 0.000000000 3 9 0.000011067 0.000000000 0.000000000 4 9 -0.000005533 -0.000009584 0.000000000 ------------------------------------------------------------------- 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= 2.08950907D-02 Quartic linear search produced a step of -0.00708. Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.35D-13 for atom 4. 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=-8.249269D-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(1,3) 1.7568 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7568 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.975232 0.510836 0.000000 2 9 0 -1.853651 2.032302 0.000000 3 9 0 0.781605 0.510836 0.000000 4 9 0 -1.853651 -1.010630 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.756837 0.000000 3 F 1.756837 3.042932 0.000000 4 F 1.756837 3.042932 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 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.756837 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 Cl 1S 0.99601 0.00000 0.00000 -0.00001 -0.28481 2 2S 0.01514 0.00000 0.00000 0.00010 1.02279 3 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 4 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02097 0.00000 0.00000 -0.00063 0.06990 7 3PX 0.00000 0.00000 -0.00018 0.00000 0.00000 8 3PY 0.00000 0.00018 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00152 0.00000 0.00000 -0.00138 -0.01096 11 4PX 0.00000 0.00000 0.00082 0.00000 0.00000 12 4PY 0.00000 -0.00082 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00755 -0.00016 0.00000 0.00049 -0.01462 15 5YY 0.00755 0.00016 0.00000 0.00049 -0.01462 16 5ZZ 0.00756 0.00000 0.00000 0.00036 -0.01626 17 5XY 0.00000 0.00000 0.00019 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.81079 0.00000 0.57332 -0.00008 21 2S 0.00008 0.01588 0.00000 0.01120 -0.00017 22 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 23 2PY -0.00005 -0.00030 0.00000 -0.00020 -0.00012 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00014 0.01256 0.00000 0.00894 0.00125 26 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 27 3PY -0.00005 -0.00012 0.00000 -0.00017 0.00096 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00005 -0.00659 0.00000 -0.00468 -0.00002 30 4YY 0.00001 -0.00662 0.00000 -0.00464 -0.00117 31 4ZZ 0.00005 -0.00659 0.00000 -0.00467 -0.00001 32 4XY 0.00000 0.00000 0.00007 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 -0.40540 0.70217 0.57332 -0.00008 36 2S 0.00008 -0.00794 0.01375 0.01120 -0.00017 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 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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 Cl 15.991814 0.006337 0.006337 0.006337 2 F 0.006337 9.322640 0.000374 0.000374 3 F 0.006337 0.000374 9.322640 0.000374 4 F 0.006337 0.000374 0.000374 9.322640 Mulliken charges: 1 1 Cl 0.989173 2 F -0.329724 3 F -0.329724 4 F -0.329724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.989173 2 F -0.329724 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= 1.805140498030D+02 E-N=-2.167720254674D+03 KE= 7.561304753150D+02 Symmetry A1 KE= 5.487242463829D+02 Symmetry A2 KE= 6.396995248986D+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: ClF3 Optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.99483 2 Cl 1 S Cor( 2S) 1.99999 -10.46946 3 Cl 1 S Val( 3S) 1.99903 -0.89853 4 Cl 1 S Ryd( 4S) 0.00721 0.55571 5 Cl 1 S Ryd( 5S) 0.00000 4.11497 6 Cl 1 px Cor( 2p) 1.99999 -7.44748 7 Cl 1 px Val( 3p) 0.87386 -0.37968 8 Cl 1 px Ryd( 4p) 0.00791 0.45041 9 Cl 1 py Cor( 2p) 1.99999 -7.44748 10 Cl 1 py Val( 3p) 0.87386 -0.37968 11 Cl 1 py Ryd( 4p) 0.00791 0.45041 12 Cl 1 pz Cor( 2p) 2.00000 -7.42821 13 Cl 1 pz Val( 3p) 1.99818 -0.44696 14 Cl 1 pz Ryd( 4p) 0.00183 0.38510 15 Cl 1 dxy Ryd( 3d) 0.01155 0.98507 16 Cl 1 dxz Ryd( 3d) 0.00429 0.76574 17 Cl 1 dyz Ryd( 3d) 0.00429 0.76574 18 Cl 1 dx2y2 Ryd( 3d) 0.01155 0.98507 19 Cl 1 dz2 Ryd( 3d) 0.01105 0.90553 20 F 2 S Cor( 1S) 1.99999 -24.58617 21 F 2 S Val( 2S) 1.96769 -1.27065 22 F 2 S Ryd( 3S) 0.00163 1.42968 23 F 2 S Ryd( 4S) 0.00008 3.48524 24 F 2 px Val( 2p) 1.88563 -0.41839 25 F 2 px Ryd( 3p) 0.00003 1.26395 26 F 2 py Val( 2p) 1.53888 -0.42104 27 F 2 py Ryd( 3p) 0.00063 1.49986 28 F 2 pz Val( 2p) 1.99589 -0.42081 29 F 2 pz Ryd( 3p) 0.00009 1.19873 30 F 2 dxy Ryd( 3d) 0.00148 1.84107 31 F 2 dxz Ryd( 3d) 0.00000 1.82096 32 F 2 dyz Ryd( 3d) 0.00115 1.82208 33 F 2 dx2y2 Ryd( 3d) 0.00193 1.96719 34 F 2 dz2 Ryd( 3d) 0.00072 1.87216 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 ----------------------------------------------------------------------- Cl 1 1.18752 9.99996 5.74493 0.06760 15.81248 F 2 -0.39584 1.99999 7.38810 0.00775 9.39584 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 ---------------------------------------------------------------------------- Cl 1 [core]3S( 2.00)3p( 3.75)4S( 0.01)3d( 0.04)4p( 0.02) F 2 [core]2S( 1.97)2p( 5.42)3d( 0.01) F 3 [core]2S( 1.97)2p( 5.42)3d( 0.01) F 4 [core]2S( 1.97)2p( 5.42)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 42.77962 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)Cl 1 - F 2 ( 21.53%) 0.4640*Cl 1 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 ( 78.47%) 0.8859* F 2 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 2. (1.85847) BD ( 1)Cl 1 - F 3 ( 21.53%) 0.4640*Cl 1 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 1 - F 4 ( 21.53%) 0.4640*Cl 1 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. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99952) LP ( 1)Cl 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 0.0000 0.0000 0.9999 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 13. (1.99947) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0254 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99941) LP ( 1) F 2 s( 93.58%)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 15. (1.99685) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 0.0000 -0.0217 0.0000 0.0000 16. (1.88704) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0000 0.0000 0.0000 0.0000 17. (1.99941) LP ( 1) F 3 s( 93.58%)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. (0.01964) RY*( 1)Cl 1 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 24. (0.01964) RY*( 2)Cl 1 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 25. (0.00429) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 26. (0.00429) RY*( 4)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 27. (0.00076) RY*( 5)Cl 1 s( 0.00%)p 1.00( 62.06%)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 28. (0.00076) RY*( 6)Cl 1 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 29. (0.00055) RY*( 7)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 30. (0.00005) RY*( 8)Cl 1 s( 61.81%)p 0.00( 0.00%)d 0.62( 38.19%) 31. (0.00000) RY*( 9)Cl 1 s( 97.82%)p 0.00( 0.00%)d 0.02( 2.18%) 32. (0.00206) RY*( 1) F 2 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 33. (0.00021) RY*( 2) F 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0194 0.0000 0.0000 0.9996 0.0000 0.0000 34. (0.00013) RY*( 3) F 2 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 35. (0.00011) RY*( 4) F 2 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 36. (0.00007) RY*( 5) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 37. (0.00003) RY*( 6) F 2 s( 52.06%)p 0.35( 18.42%)d 0.57( 29.52%) 38. (0.00000) RY*( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 73.01%)d 0.37( 26.99%) 40. (0.00000) RY*( 9) F 2 s( 29.98%)p 1.75( 52.47%)d 0.59( 17.54%) 41. (0.00000) RY*(10) F 2 s( 3.24%)p 1.26( 4.10%)d28.56( 92.66%) 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)Cl 1 - F 2 ( 78.47%) 0.8859*Cl 1 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 ( 21.53%) -0.4640* F 2 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 63. (0.23931) BD*( 1)Cl 1 - F 3 ( 78.47%) 0.8859*Cl 1 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 1 - F 4 ( 78.47%) 0.8859*Cl 1 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)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 2. BD ( 1)Cl 1 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 3. BD ( 1)Cl 1 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 13. LP ( 2)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 120.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 64. BD*( 1)Cl 1 - 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)Cl 1 - F 2 / 30. RY*( 8)Cl 1 1.79 1.65 0.050 1. BD ( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 0.78 2.55 0.041 1. BD ( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 1.45 2.55 0.056 1. BD ( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 1.45 2.55 0.056 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 5.03 0.60 0.050 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 53.54 0.60 0.163 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 53.54 0.60 0.163 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 1.79 1.65 0.050 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 1.45 2.55 0.056 2. BD ( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 0.78 2.55 0.041 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 1.45 2.55 0.056 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 53.54 0.60 0.163 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 5.03 0.60 0.050 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 53.54 0.60 0.163 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 1.79 1.65 0.050 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 1.45 2.55 0.056 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 1.45 2.55 0.056 3. BD ( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 0.78 2.55 0.041 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 53.54 0.60 0.163 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 53.54 0.60 0.163 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 5.03 0.60 0.050 12. LP ( 1)Cl 1 / 62. BD*( 1)Cl 1 - F 2 3.28 0.92 0.052 12. LP ( 1)Cl 1 / 63. BD*( 1)Cl 1 - F 3 3.28 0.92 0.052 12. LP ( 1)Cl 1 / 64. BD*( 1)Cl 1 - F 4 3.28 0.92 0.052 14. LP ( 1) F 2 / 28. RY*( 6)Cl 1 0.55 1.88 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 2.15 1.23 0.049 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 2.15 1.23 0.049 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.04 1.19 0.044 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.50 1.17 0.049 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 4.88 0.44 0.043 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 4.88 0.44 0.043 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 2.15 1.23 0.049 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 2.15 1.23 0.049 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 0.51 1.19 0.022 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 1.53 1.19 0.038 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 0.62 1.17 0.025 19. LP ( 3) F 3 / 24. RY*( 2)Cl 1 1.87 1.17 0.043 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.88 0.44 0.043 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 4.88 0.44 0.043 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 2.15 1.23 0.049 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 2.15 1.23 0.049 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 0.51 1.19 0.022 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 1.53 1.19 0.038 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 0.62 1.17 0.025 22. LP ( 3) F 4 / 24. RY*( 2)Cl 1 1.87 1.17 0.043 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.88 0.44 0.043 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 4.88 0.44 0.043 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 3.22 0.73 0.120 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.37 1.05 0.129 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 1.48 1.96 0.139 62. BD*( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 0.77 1.96 0.100 62. BD*( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.77 1.96 0.100 63. BD*( 1)Cl 1 - F 3 / 23. RY*( 1)Cl 1 2.42 0.73 0.104 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.81 0.73 0.060 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.37 1.05 0.129 63. BD*( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 0.77 1.96 0.100 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.48 1.96 0.139 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.77 1.96 0.100 64. BD*( 1)Cl 1 - F 4 / 23. RY*( 1)Cl 1 2.42 0.73 0.104 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.81 0.73 0.060 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.37 1.05 0.129 64. BD*( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 0.77 1.96 0.100 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.77 1.96 0.100 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.48 1.96 0.139 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.85847 -0.57283 63(g),64(g),62(g),30(g) 47(v),57(v),37(g) 2. BD ( 1)Cl 1 - F 3 1.85847 -0.57283 62(g),64(g),63(g),30(g) 37(v),57(v),47(g) 3. BD ( 1)Cl 1 - F 4 1.85847 -0.57283 62(g),63(g),64(g),30(g) 37(v),47(v),57(g) 4. CR ( 1)Cl 1 2.00000 -100.99483 5. CR ( 2)Cl 1 1.99999 -10.46946 6. CR ( 3)Cl 1 1.99999 -7.44748 7. CR ( 4)Cl 1 1.99999 -7.44748 8. CR ( 5)Cl 1 2.00000 -7.42820 9. CR ( 1) F 2 1.99999 -24.58619 63(v),64(v) 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)Cl 1 1.99952 -0.89836 62(g),63(g),64(g) 13. LP ( 2)Cl 1 1.99947 -0.44759 14. LP ( 1) F 2 1.99941 -1.20689 63(v),64(v),28(v) 15. LP ( 2) F 2 1.99685 -0.42158 25(v) 16. LP ( 3) F 2 1.88704 -0.41907 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99941 -1.20689 62(v),64(v) 18. LP ( 2) F 3 1.99685 -0.42158 26(v),25(v) 19. LP ( 3) F 3 1.88704 -0.41907 62(v),64(v),24(v),23(v) 20. LP ( 1) F 4 1.99941 -1.20689 62(v),63(v) 21. LP ( 2) F 4 1.99685 -0.42158 26(v),25(v) 22. LP ( 3) F 4 1.88704 -0.41907 62(v),63(v),24(v),23(v) 23. RY*( 1)Cl 1 0.01964 0.75116 24. RY*( 2)Cl 1 0.01964 0.75116 25. RY*( 3)Cl 1 0.00429 0.76574 26. RY*( 4)Cl 1 0.00429 0.76574 27. RY*( 5)Cl 1 0.00076 0.67267 28. RY*( 6)Cl 1 0.00076 0.67267 29. RY*( 7)Cl 1 0.00055 0.38573 30. RY*( 8)Cl 1 0.00005 1.07703 31. RY*( 9)Cl 1 0.00000 3.95691 32. RY*( 1) F 2 0.00206 1.66800 33. RY*( 2) F 2 0.00021 1.82346 34. RY*( 3) F 2 0.00013 2.81045 35. RY*( 4) F 2 0.00011 1.74318 36. RY*( 5) F 2 0.00007 1.19811 37. RY*( 6) F 2 0.00003 1.98191 38. RY*( 7) F 2 0.00000 1.82096 39. RY*( 8) F 2 0.00000 1.36252 40. RY*( 9) F 2 0.00000 2.01641 41. RY*( 10) F 2 0.00000 1.77847 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)Cl 1 - F 2 0.23931 0.02229 63(g),64(g),24(g),30(g) 37(g),47(v),57(v) 63. BD*( 1)Cl 1 - F 3 0.23931 0.02229 62(g),64(g),30(g),23(g) 47(g),37(v),57(v),24(g) 64. BD*( 1)Cl 1 - F 4 0.23931 0.02229 63(g),62(g),30(g),23(g) 57(g),37(v),47(v),24(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-111|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|LEC17|22-F eb-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||ClF3 Optimisation||0,1|Cl,-0.97523214,0.510 835908,0.|F,-1.8536508721,2.0323017821,0.|F,0.781605324,0.510835908,0. |F,-1.8536508719,-1.0106299662,0.||Version=EM64W-G09RevD.01|HF=-759.44 14957|RMSD=3.438e-010|RMSF=5.533e-006|Dipole=0.,0.,0.|Quadrupole=-0.80 10728,-0.8010728,1.6021456,0.,0.,0.|PG=D03H [O(Cl1),3C2(F1)]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 8 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:00:52 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop.chk" ----------------- ClF3 Optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-0.97523214,0.510835908,0. F,0,-1.8536508721,2.0323017821,0. F,0,0.781605324,0.510835908,0. F,0,-1.8536508719,-1.0106299662,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7568 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7568 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7568 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.975232 0.510836 0.000000 2 9 0 -1.853651 2.032302 0.000000 3 9 0 0.781605 0.510836 0.000000 4 9 0 -1.853651 -1.010630 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.756837 0.000000 3 F 1.756837 3.042932 0.000000 4 F 1.756837 3.042932 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 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.756837 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 180.5140498030 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:\1st Year Labs\LChandler_ClF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?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=3090094. 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=0.54D-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= 2.81D-14 5.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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 Cl 1S 0.99601 0.00000 0.00000 -0.00001 -0.28481 2 2S 0.01514 0.00000 0.00000 0.00010 1.02279 3 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 4 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02097 0.00000 0.00000 -0.00063 0.06990 7 3PX 0.00000 0.00000 -0.00018 0.00000 0.00000 8 3PY 0.00000 0.00018 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00152 0.00000 0.00000 -0.00138 -0.01096 11 4PX 0.00000 0.00000 0.00082 0.00000 0.00000 12 4PY 0.00000 -0.00082 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00755 -0.00016 0.00000 0.00049 -0.01462 15 5YY 0.00755 0.00016 0.00000 0.00049 -0.01462 16 5ZZ 0.00756 0.00000 0.00000 0.00036 -0.01626 17 5XY 0.00000 0.00000 0.00019 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.81079 0.00000 0.57332 -0.00008 21 2S 0.00008 0.01588 0.00000 0.01120 -0.00017 22 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 23 2PY -0.00005 -0.00030 0.00000 -0.00020 -0.00012 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00014 0.01256 0.00000 0.00894 0.00125 26 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 27 3PY -0.00005 -0.00012 0.00000 -0.00017 0.00096 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00005 -0.00659 0.00000 -0.00468 -0.00002 30 4YY 0.00001 -0.00662 0.00000 -0.00464 -0.00117 31 4ZZ 0.00005 -0.00659 0.00000 -0.00467 -0.00001 32 4XY 0.00000 0.00000 0.00007 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 -0.40540 0.70217 0.57332 -0.00008 36 2S 0.00008 -0.00794 0.01375 0.01120 -0.00017 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 Cl 1S 0.00000 0.00000 0.00000 0.03623 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15987 0.00000 3 2PX 0.99078 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.99078 0.00000 0.00000 -0.05065 5 2PZ 0.00000 0.00000 0.99168 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.32500 0.00000 7 3PX 0.02960 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.02960 0.00000 0.00000 0.11191 9 3PZ 0.00000 0.00000 0.02639 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.06623 0.00000 11 4PX -0.00718 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00718 0.00000 0.00000 0.00689 13 4PZ 0.00000 0.00000 -0.00700 0.00000 0.00000 14 5XX 0.00000 -0.00099 0.00000 0.00811 -0.01992 15 5YY 0.00000 0.00099 0.00000 0.00811 0.01992 16 5ZZ 0.00000 0.00000 0.00000 -0.02240 0.00000 17 5XY -0.00114 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00006 0.00000 -0.11890 -0.18895 21 2S 0.00000 0.00032 0.00000 0.26183 0.41855 22 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00038 0.00000 -0.04169 -0.04501 24 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 25 3S 0.00000 0.00076 0.00000 0.25848 0.42003 26 3PX 0.00028 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00264 0.00000 -0.03145 -0.03595 28 3PZ 0.00000 0.00000 0.00035 0.00000 0.00000 29 4XX 0.00000 0.00049 0.00000 0.00218 0.00467 30 4YY 0.00000 -0.00224 0.00000 0.01605 0.02092 31 4ZZ 0.00000 0.00048 0.00000 0.00063 0.00297 32 4XY 0.00037 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00032 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 Cl 1S 0.00000 0.07843 0.00000 0.00000 0.00000 2 2S 0.00000 -0.34405 0.00000 0.00000 0.00000 3 2PX 0.05065 0.00000 0.00000 -0.20155 0.00000 4 2PY 0.00000 0.00000 -0.20155 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.22250 6 3S 0.00000 0.76834 0.00000 0.00000 0.00000 7 3PX -0.11191 0.00000 0.00000 0.51956 0.00000 8 3PY 0.00000 0.00000 0.51956 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.57810 10 4S 0.00000 0.21021 0.00000 0.00000 0.00000 11 4PX -0.00689 0.00000 0.00000 0.13155 0.00000 12 4PY 0.00000 0.00000 0.13155 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.24827 14 5XX 0.00000 -0.00781 -0.01973 0.00000 0.00000 15 5YY 0.00000 -0.00781 0.01973 0.00000 0.00000 16 5ZZ 0.00000 -0.01423 0.00000 0.00000 0.00000 17 5XY 0.02300 0.00000 0.00000 -0.02278 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.07375 0.05158 0.00000 0.00000 21 2S 0.00000 -0.16093 -0.09786 0.00000 0.00000 22 2PX -0.00193 0.00000 0.00000 0.10524 0.00000 23 2PY 0.00000 -0.08220 -0.36202 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.22893 25 3S 0.00000 -0.20752 -0.20633 0.00000 0.00000 26 3PX -0.00119 0.00000 0.00000 0.07165 0.00000 27 3PY 0.00000 -0.04308 -0.22975 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.15046 29 4XX 0.00000 -0.00050 0.00502 0.00000 0.00000 30 4YY 0.00000 0.00757 0.03056 0.00000 0.00000 31 4ZZ 0.00000 -0.00013 0.00488 0.00000 0.00000 32 4XY 0.00018 0.00000 0.00000 -0.00790 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01175 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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 Cl 1S 1.99873 2 2S 1.99025 3 2PX 1.98699 4 2PY 1.98699 5 2PZ 1.99458 6 3S 1.70655 7 3PX 0.76102 8 3PY 0.76102 9 3PZ 1.52266 10 4S 0.37273 11 4PX 0.18501 12 4PY 0.18501 13 4PZ 0.49568 14 5XX 0.00182 15 5YY 0.00182 16 5ZZ -0.00292 17 5XY 0.03854 18 5XZ 0.01217 19 5YZ 0.01217 20 2 F 1S 1.99342 21 2S 0.96123 22 2PX 1.11770 23 2PY 0.89850 24 2PZ 1.21758 25 3S 0.99411 26 3PX 0.73608 27 3PY 0.59636 28 3PZ 0.76735 29 4XX 0.00573 30 4YY 0.03372 31 4ZZ 0.00282 32 4XY 0.00247 33 4XZ 0.00000 34 4YZ 0.00265 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 Cl 15.991814 0.006337 0.006337 0.006337 2 F 0.006337 9.322640 0.000374 0.000374 3 F 0.006337 0.000374 9.322640 0.000374 4 F 0.006337 0.000374 0.000374 9.322640 Mulliken charges: 1 1 Cl 0.989173 2 F -0.329724 3 F -0.329724 4 F -0.329724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.989173 2 F -0.329724 3 F -0.329724 4 F -0.329724 APT charges: 1 1 Cl 1.491224 2 F -0.497068 3 F -0.497073 4 F -0.497073 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.491224 2 F -0.497068 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= 1.805140498030D+02 E-N=-2.167720254674D+03 KE= 7.561304753150D+02 Symmetry A1 KE= 5.487242463829D+02 Symmetry A2 KE= 6.396995248986D+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: ClF3 Optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.99483 2 Cl 1 S Cor( 2S) 1.99999 -10.46946 3 Cl 1 S Val( 3S) 1.99903 -0.89853 4 Cl 1 S Ryd( 4S) 0.00721 0.55571 5 Cl 1 S Ryd( 5S) 0.00000 4.11497 6 Cl 1 px Cor( 2p) 1.99999 -7.44748 7 Cl 1 px Val( 3p) 0.87386 -0.37968 8 Cl 1 px Ryd( 4p) 0.00791 0.45041 9 Cl 1 py Cor( 2p) 1.99999 -7.44748 10 Cl 1 py Val( 3p) 0.87386 -0.37968 11 Cl 1 py Ryd( 4p) 0.00791 0.45041 12 Cl 1 pz Cor( 2p) 2.00000 -7.42821 13 Cl 1 pz Val( 3p) 1.99818 -0.44696 14 Cl 1 pz Ryd( 4p) 0.00183 0.38510 15 Cl 1 dxy Ryd( 3d) 0.01155 0.98507 16 Cl 1 dxz Ryd( 3d) 0.00429 0.76574 17 Cl 1 dyz Ryd( 3d) 0.00429 0.76574 18 Cl 1 dx2y2 Ryd( 3d) 0.01155 0.98507 19 Cl 1 dz2 Ryd( 3d) 0.01105 0.90553 20 F 2 S Cor( 1S) 1.99999 -24.58617 21 F 2 S Val( 2S) 1.96769 -1.27065 22 F 2 S Ryd( 3S) 0.00163 1.42968 23 F 2 S Ryd( 4S) 0.00008 3.48524 24 F 2 px Val( 2p) 1.88563 -0.41839 25 F 2 px Ryd( 3p) 0.00003 1.26395 26 F 2 py Val( 2p) 1.53888 -0.42104 27 F 2 py Ryd( 3p) 0.00063 1.49986 28 F 2 pz Val( 2p) 1.99589 -0.42081 29 F 2 pz Ryd( 3p) 0.00009 1.19873 30 F 2 dxy Ryd( 3d) 0.00148 1.84107 31 F 2 dxz Ryd( 3d) 0.00000 1.82096 32 F 2 dyz Ryd( 3d) 0.00115 1.82208 33 F 2 dx2y2 Ryd( 3d) 0.00193 1.96719 34 F 2 dz2 Ryd( 3d) 0.00072 1.87216 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 ----------------------------------------------------------------------- Cl 1 1.18752 9.99996 5.74493 0.06760 15.81248 F 2 -0.39584 1.99999 7.38810 0.00775 9.39584 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 ---------------------------------------------------------------------------- Cl 1 [core]3S( 2.00)3p( 3.75)4S( 0.01)3d( 0.04)4p( 0.02) F 2 [core]2S( 1.97)2p( 5.42)3d( 0.01) F 3 [core]2S( 1.97)2p( 5.42)3d( 0.01) F 4 [core]2S( 1.97)2p( 5.42)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 42.77962 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)Cl 1 - F 2 ( 21.53%) 0.4640*Cl 1 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 ( 78.47%) 0.8859* F 2 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 2. (1.85847) BD ( 1)Cl 1 - F 3 ( 21.53%) 0.4640*Cl 1 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 1 - F 4 ( 21.53%) 0.4640*Cl 1 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. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99952) LP ( 1)Cl 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 0.0000 0.0000 0.9999 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 13. (1.99947) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0254 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99941) LP ( 1) F 2 s( 93.58%)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 15. (1.99685) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0000 0.0000 -0.0217 0.0000 0.0000 16. (1.88704) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0000 0.0000 0.0000 0.0000 17. (1.99941) LP ( 1) F 3 s( 93.58%)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. (0.01964) RY*( 1)Cl 1 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 24. (0.01964) RY*( 2)Cl 1 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 25. (0.00429) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 26. (0.00429) RY*( 4)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 27. (0.00076) RY*( 5)Cl 1 s( 0.00%)p 1.00( 62.06%)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 28. (0.00076) RY*( 6)Cl 1 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 29. (0.00055) RY*( 7)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 30. (0.00005) RY*( 8)Cl 1 s( 61.81%)p 0.00( 0.00%)d 0.62( 38.19%) 31. (0.00000) RY*( 9)Cl 1 s( 97.82%)p 0.00( 0.00%)d 0.02( 2.18%) 32. (0.00206) RY*( 1) F 2 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 33. (0.00021) RY*( 2) F 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0194 0.0000 0.0000 0.9996 0.0000 0.0000 34. (0.00013) RY*( 3) F 2 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 35. (0.00011) RY*( 4) F 2 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 36. (0.00007) RY*( 5) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 37. (0.00003) RY*( 6) F 2 s( 52.06%)p 0.35( 18.42%)d 0.57( 29.52%) 38. (0.00000) RY*( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 73.01%)d 0.37( 26.99%) 40. (0.00000) RY*( 9) F 2 s( 29.98%)p 1.75( 52.47%)d 0.59( 17.54%) 41. (0.00000) RY*(10) F 2 s( 3.24%)p 1.26( 4.10%)d28.56( 92.66%) 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)Cl 1 - F 2 ( 78.47%) 0.8859*Cl 1 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 ( 21.53%) -0.4640* F 2 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 63. (0.23931) BD*( 1)Cl 1 - F 3 ( 78.47%) 0.8859*Cl 1 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 1 - F 4 ( 78.47%) 0.8859*Cl 1 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)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 2. BD ( 1)Cl 1 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 3. BD ( 1)Cl 1 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 13. LP ( 2)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 120.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 64. BD*( 1)Cl 1 - 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)Cl 1 - F 2 / 30. RY*( 8)Cl 1 1.79 1.65 0.050 1. BD ( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 0.78 2.55 0.041 1. BD ( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 1.45 2.55 0.056 1. BD ( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 1.45 2.55 0.056 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 5.03 0.60 0.050 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 53.54 0.60 0.163 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 53.54 0.60 0.163 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 1.79 1.65 0.050 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 1.45 2.55 0.056 2. BD ( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 0.78 2.55 0.041 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 1.45 2.55 0.056 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 53.54 0.60 0.163 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 5.03 0.60 0.050 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 53.54 0.60 0.163 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 1.79 1.65 0.050 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 1.45 2.55 0.056 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 1.45 2.55 0.056 3. BD ( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 0.78 2.55 0.041 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 53.54 0.60 0.163 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 53.54 0.60 0.163 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 5.03 0.60 0.050 12. LP ( 1)Cl 1 / 62. BD*( 1)Cl 1 - F 2 3.28 0.92 0.052 12. LP ( 1)Cl 1 / 63. BD*( 1)Cl 1 - F 3 3.28 0.92 0.052 12. LP ( 1)Cl 1 / 64. BD*( 1)Cl 1 - F 4 3.28 0.92 0.052 14. LP ( 1) F 2 / 28. RY*( 6)Cl 1 0.55 1.88 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 2.15 1.23 0.049 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 2.15 1.23 0.049 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.04 1.19 0.044 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.50 1.17 0.049 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 4.88 0.44 0.043 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 4.88 0.44 0.043 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 2.15 1.23 0.049 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 2.15 1.23 0.049 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 0.51 1.19 0.022 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 1.53 1.19 0.038 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 0.62 1.17 0.025 19. LP ( 3) F 3 / 24. RY*( 2)Cl 1 1.87 1.17 0.043 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.88 0.44 0.043 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 4.88 0.44 0.043 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 2.15 1.23 0.049 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 2.15 1.23 0.049 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 0.51 1.19 0.022 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 1.53 1.19 0.038 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 0.62 1.17 0.025 22. LP ( 3) F 4 / 24. RY*( 2)Cl 1 1.87 1.17 0.043 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.88 0.44 0.043 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 4.88 0.44 0.043 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 3.22 0.73 0.120 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.37 1.05 0.129 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 1.48 1.96 0.139 62. BD*( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 0.77 1.96 0.100 62. BD*( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.77 1.96 0.100 63. BD*( 1)Cl 1 - F 3 / 23. RY*( 1)Cl 1 2.42 0.73 0.104 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.81 0.73 0.060 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.37 1.05 0.129 63. BD*( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 0.77 1.96 0.100 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.48 1.96 0.139 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.77 1.96 0.100 64. BD*( 1)Cl 1 - F 4 / 23. RY*( 1)Cl 1 2.42 0.73 0.104 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.81 0.73 0.060 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.37 1.05 0.129 64. BD*( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 0.77 1.96 0.100 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.77 1.96 0.100 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.48 1.96 0.139 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.85847 -0.57283 63(g),64(g),62(g),30(g) 47(v),57(v),37(g) 2. BD ( 1)Cl 1 - F 3 1.85847 -0.57283 62(g),64(g),63(g),30(g) 37(v),57(v),47(g) 3. BD ( 1)Cl 1 - F 4 1.85847 -0.57283 62(g),63(g),64(g),30(g) 37(v),47(v),57(g) 4. CR ( 1)Cl 1 2.00000 -100.99483 5. CR ( 2)Cl 1 1.99999 -10.46946 6. CR ( 3)Cl 1 1.99999 -7.44748 7. CR ( 4)Cl 1 1.99999 -7.44748 8. CR ( 5)Cl 1 2.00000 -7.42820 9. CR ( 1) F 2 1.99999 -24.58619 63(v),64(v) 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)Cl 1 1.99952 -0.89836 62(g),63(g),64(g) 13. LP ( 2)Cl 1 1.99947 -0.44759 14. LP ( 1) F 2 1.99941 -1.20689 63(v),64(v),28(v) 15. LP ( 2) F 2 1.99685 -0.42158 25(v) 16. LP ( 3) F 2 1.88704 -0.41907 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99941 -1.20689 62(v),64(v) 18. LP ( 2) F 3 1.99685 -0.42158 26(v),25(v) 19. LP ( 3) F 3 1.88704 -0.41907 62(v),64(v),24(v),23(v) 20. LP ( 1) F 4 1.99941 -1.20689 62(v),63(v) 21. LP ( 2) F 4 1.99685 -0.42158 26(v),25(v) 22. LP ( 3) F 4 1.88704 -0.41907 62(v),63(v),24(v),23(v) 23. RY*( 1)Cl 1 0.01964 0.75116 24. RY*( 2)Cl 1 0.01964 0.75116 25. RY*( 3)Cl 1 0.00429 0.76574 26. RY*( 4)Cl 1 0.00429 0.76574 27. RY*( 5)Cl 1 0.00076 0.67267 28. RY*( 6)Cl 1 0.00076 0.67267 29. RY*( 7)Cl 1 0.00055 0.38573 30. RY*( 8)Cl 1 0.00005 1.07703 31. RY*( 9)Cl 1 0.00000 3.95691 32. RY*( 1) F 2 0.00206 1.66800 33. RY*( 2) F 2 0.00021 1.82346 34. RY*( 3) F 2 0.00013 2.81045 35. RY*( 4) F 2 0.00011 1.74318 36. RY*( 5) F 2 0.00007 1.19811 37. RY*( 6) F 2 0.00003 1.98191 38. RY*( 7) F 2 0.00000 1.82096 39. RY*( 8) F 2 0.00000 1.36252 40. RY*( 9) F 2 0.00000 2.01641 41. RY*( 10) F 2 0.00000 1.77847 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)Cl 1 - F 2 0.23931 0.02229 64(g),63(g),24(g),30(g) 37(g),47(v),57(v) 63. BD*( 1)Cl 1 - F 3 0.23931 0.02229 64(g),62(g),30(g),23(g) 47(g),37(v),57(v),24(g) 64. BD*( 1)Cl 1 - F 4 0.23931 0.02229 62(g),63(g),30(g),23(g) 57(g),37(v),47(v),24(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 -0.0196 0.0058 Low frequencies --- 0.0548 5.0375 416.5474 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.4217355 22.4214513 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 17 0.00 0.28 0.00 -0.28 0.00 0.00 0.00 0.00 0.69 2 9 0.00 0.35 0.00 0.70 0.00 0.00 0.00 0.00 -0.42 3 9 0.46 -0.44 0.00 -0.09 -0.46 0.00 0.00 0.00 -0.42 4 9 -0.46 -0.44 0.00 -0.09 0.46 0.00 0.00 0.00 -0.42 4 5 6 ?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 17 0.00 0.00 0.00 0.58 0.00 0.00 0.00 0.58 0.00 2 9 0.00 -0.58 0.00 -0.05 0.00 0.00 0.00 -0.66 0.00 3 9 0.50 0.29 0.00 -0.51 -0.27 0.00 -0.27 -0.20 0.00 4 9 -0.50 0.29 0.00 -0.51 0.27 0.00 0.27 -0.20 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 91.96406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.10096 314.10096 628.20192 X 0.86047 -0.50949 0.00000 Y 0.50949 0.86047 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 17 0.000000000 0.000000000 0.000000000 2 9 -0.000005533 0.000009584 0.000000000 3 9 0.000011067 0.000000000 0.000000000 4 9 -0.000005533 -0.000009584 0.000000000 ------------------------------------------------------------------- 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 A1 A2 R1 R3 1 0.80852 -0.40426 -0.40426 -0.11383 0.05691 R2 D1 1 0.05691 0.00000 Eigenvalue 2 is -3.55D-03 should be greater than 0.000000 Eigenvector: A2 A1 R2 R3 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)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-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=-8.166604D-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(1,3) 1.7568 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7568 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RB3LYP|6-31G(d,p)|Cl1F3|LEC17|22-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||ClF3 Optimisation||0,1|Cl,-0.97523214,0.510835908,0.|F,-1 .8536508721,2.0323017821,0.|F,0.781605324,0.510835908,0.|F,-1.85365087 19,-1.0106299662,0.||Version=EM64W-G09RevD.01|HF=-759.4414957|RMSD=5.3 55e-019|RMSF=5.533e-006|ZeroPoint=0.0050066|Thermal=0.0086247|Dipole=0 .,0.,0.|DipoleDeriv=1.8620164,0.0000188,0.,0.0000188,1.8619946,0.,0.,0 .,0.7496612,-0.3197079,0.5212612,0.,0.5212612,-0.9216085,0.,0.,0.,-0.2 498885,-1.2225752,-0.0000008,0.,-0.0000018,-0.0187567,0.,0.,0.,-0.2498 874,-0.3197125,-0.5212698,0.,-0.5212689,-0.9216194,0.,0.,0.,-0.2498874 |Polar=31.2550026,-0.0001526,31.2551788,0.,0.,10.0411524|PG=D03H [O(Cl 1),3C2(F1)]|NImag=2||0.23780981,-0.00000004,0.23780985,0.,0.,0.1423057 4,-0.04472929,0.05982782,0.,0.04163947,0.05982782,-0.11381250,0.,-0.07 235076,0.12518293,0.,0.,-0.04743509,0.,0.,0.01581111,-0.14835299,-0.00 000045,0.,-0.00930005,0.02811098,0.,0.16695467,0.,-0.01018737,0.,-0.00 306588,0.00515974,0.,0.,-0.00013227,0.,0.,-0.04743521,0.,0.,0.01581199 ,0.,0.,0.01581111,-0.04472897,-0.05982735,0.,0.01238964,-0.01558843,0. ,-0.00930005,0.00306588,0.,0.04163947,-0.05982780,-0.11381139,0.,0.015 58843,-0.01652995,0.,-0.02811098,0.00515974,0.,0.07235076,0.12518293,0 .,0.,-0.04743521,0.,0.,0.01581199,0.,0.,0.01581199,0.,0.,0.01581111||0 .,0.,0.,0.00000553,-0.00000958,0.,-0.00001107,0.,0.,0.00000553,0.00000 958,0.|||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:02:25 2018.