Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2017 ****************************************** %chk=H:\chem lab\IMM2\1st year lab\gm1616_clf3_op_pop3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- clf3_toptimized --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.13622 -0.63467 0. F -1.8644 0.91162 0. F -1.8636 -2.18082 0. F -0.56622 -0.6355 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) 160.03 estimate D2E/DX2 ! ! A2 A(2,1,4) 80.06 estimate D2E/DX2 ! ! A3 A(3,1,4) 79.97 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 -2.136223 -0.634675 0.000000 2 9 0 -1.864405 0.911616 0.000000 3 9 0 -1.863595 -2.180823 0.000000 4 9 0 -0.566223 -0.635497 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.570000 0.000000 3 F 1.570000 3.092439 0.000000 4 F 1.570000 2.019612 2.017723 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.432500 0.000000 2 9 0 1.546378 0.161179 0.000000 3 9 0 -1.546060 0.159376 0.000000 4 9 0 -0.000317 -1.137500 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7450506 5.5632381 4.1107696 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 211.0361723810 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 8.26D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. 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) = -759.420732846 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.78528 -24.73758 -24.70033 -24.70014 -9.67537 Alpha occ. eigenvalues -- -7.44304 -7.43781 -7.42231 -1.33423 -1.22768 Alpha occ. eigenvalues -- -1.18739 -0.85798 -0.61609 -0.59995 -0.56356 Alpha occ. eigenvalues -- -0.50280 -0.43870 -0.42833 -0.42120 -0.38330 Alpha occ. eigenvalues -- -0.37174 -0.30628 Alpha virt. eigenvalues -- -0.07552 0.05182 0.27647 0.35070 0.36421 Alpha virt. eigenvalues -- 0.37525 0.64524 0.66717 0.67110 0.83251 Alpha virt. eigenvalues -- 0.91642 1.11783 1.12126 1.17406 1.17905 Alpha virt. eigenvalues -- 1.21395 1.22509 1.22771 1.27577 1.40311 Alpha virt. eigenvalues -- 1.41584 1.56861 1.69470 1.71484 1.79395 Alpha virt. eigenvalues -- 1.81038 1.82896 1.85138 1.88324 1.90869 Alpha virt. eigenvalues -- 1.94790 1.97951 2.05703 2.24281 2.33515 Alpha virt. eigenvalues -- 2.52909 2.63781 2.91027 3.78730 4.00340 Alpha virt. eigenvalues -- 4.41259 4.44398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.78528 -24.73758 -24.70033 -24.70014 -9.67537 1 1 Cl 1S 0.99601 0.00000 0.00000 0.00000 -0.28479 2 2S 0.01515 0.00000 0.00000 0.00000 1.02280 3 2PX 0.00000 0.00000 -0.00011 0.00011 0.00001 4 2PY -0.00009 0.00013 0.00002 0.00002 -0.01419 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02112 -0.00037 -0.00051 -0.00050 0.06868 7 3PX 0.00000 0.00000 0.00035 -0.00035 0.00000 8 3PY -0.00004 -0.00044 -0.00006 -0.00006 -0.00256 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00154 -0.00089 -0.00058 -0.00058 -0.00998 11 4PX 0.00000 0.00000 -0.00104 0.00106 0.00000 12 4PY 0.00002 0.00055 0.00014 0.00014 0.00040 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00776 0.00003 0.00089 0.00087 -0.01272 15 5YY 0.00767 0.00077 0.00012 0.00012 -0.01397 16 5ZZ 0.00762 0.00015 0.00014 0.00013 -0.01588 17 5XY 0.00000 0.00000 -0.00010 0.00010 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 -0.00018 0.99290 -0.00849 -0.00007 21 2S 0.00014 -0.00013 0.01947 0.00024 -0.00003 22 2PX -0.00003 0.00007 -0.00060 -0.00003 -0.00006 23 2PY 0.00001 0.00001 0.00014 0.00003 0.00003 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00021 0.00044 0.01598 -0.00146 0.00037 26 3PX 0.00003 -0.00008 0.00009 0.00026 0.00175 27 3PY -0.00001 0.00014 -0.00003 -0.00012 -0.00038 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00011 -0.00010 -0.00849 0.00024 -0.00126 30 4YY 0.00010 -0.00016 -0.00820 0.00034 0.00005 31 4ZZ 0.00011 -0.00011 -0.00819 0.00038 0.00006 32 4XY 0.00005 -0.00007 0.00007 0.00006 0.00027 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 -0.00018 0.00862 0.99290 -0.00007 36 2S 0.00014 -0.00013 0.00057 0.01946 -0.00003 37 2PX 0.00003 -0.00007 0.00004 0.00060 0.00006 38 2PY 0.00001 0.00001 0.00003 0.00014 0.00003 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00021 0.00044 -0.00118 0.01601 0.00037 41 3PX -0.00003 0.00009 -0.00026 -0.00009 -0.00175 42 3PY -0.00001 0.00014 -0.00012 -0.00003 -0.00038 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00011 -0.00010 0.00009 -0.00849 -0.00126 45 4YY 0.00010 -0.00016 0.00020 -0.00820 0.00005 46 4ZZ 0.00011 -0.00011 0.00024 -0.00820 0.00006 47 4XY -0.00005 0.00007 -0.00006 -0.00007 -0.00028 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 0.99298 0.00014 0.00014 -0.00009 51 2S 0.00011 0.01962 -0.00011 -0.00011 -0.00016 52 2PX 0.00000 0.00000 -0.00002 0.00002 0.00000 53 2PY 0.00002 0.00070 -0.00006 -0.00006 0.00004 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00012 0.01538 0.00039 0.00038 0.00070 56 3PX 0.00000 0.00000 -0.00010 0.00010 0.00000 57 3PY 0.00001 -0.00021 0.00009 0.00009 -0.00175 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00009 -0.00806 -0.00017 -0.00016 0.00005 60 4YY -0.00011 -0.00837 -0.00008 -0.00008 -0.00134 61 4ZZ 0.00008 -0.00807 -0.00011 -0.00011 -0.00003 62 4XY 0.00000 0.00000 -0.00006 0.00006 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 6 7 8 9 10 O O O O O Eigenvalues -- -7.44304 -7.43781 -7.42231 -1.33423 -1.22768 1 1 Cl 1S 0.00000 -0.00425 0.00000 0.03950 0.00005 2 2S 0.00000 0.01567 0.00000 -0.17489 -0.00020 3 2PX 0.99025 -0.00068 0.00000 0.00002 -0.08911 4 2PY 0.00068 0.99060 0.00000 0.05285 -0.00013 5 2PZ 0.00000 0.00000 0.99169 0.00000 0.00000 6 3S 0.00000 0.00032 0.00000 0.33903 0.00040 7 3PX 0.03233 -0.00002 0.00000 -0.00005 0.18708 8 3PY 0.00002 0.03031 0.00000 -0.11263 0.00026 9 3PZ 0.00000 0.00000 0.02634 0.00000 0.00000 10 4S 0.00000 -0.00288 0.00000 0.03968 0.00007 11 4PX -0.00498 0.00000 0.00000 0.00000 -0.00749 12 4PY 0.00000 -0.00572 0.00000 0.00930 0.00000 13 4PZ 0.00000 0.00000 -0.00665 0.00000 0.00000 14 5XX 0.00000 0.00054 0.00000 0.01786 0.00016 15 5YY 0.00000 -0.00366 0.00000 0.01439 -0.00014 16 5ZZ 0.00000 0.00107 0.00000 -0.03090 -0.00003 17 5XY -0.00208 0.00000 0.00000 0.00004 -0.02019 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00108 0.00000 0.00000 20 2 F 1S 0.00010 0.00002 0.00000 -0.08750 -0.15672 21 2S 0.00131 0.00004 0.00000 0.19581 0.34419 22 2PX -0.00027 -0.00007 0.00000 -0.05976 -0.06730 23 2PY 0.00002 -0.00007 0.00000 0.00144 0.01122 24 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 25 3S -0.00387 0.00020 0.00000 0.16982 0.34215 26 3PX 0.00425 -0.00039 0.00000 -0.03090 -0.04423 27 3PY -0.00068 0.00025 0.00000 0.00100 0.00775 28 3PZ 0.00000 0.00000 0.00011 0.00000 0.00000 29 4XX -0.00132 0.00044 0.00000 0.01646 0.02344 30 4YY 0.00110 -0.00028 0.00000 0.00404 0.00350 31 4ZZ 0.00114 0.00013 0.00000 0.00337 0.00200 32 4XY 0.00047 0.00052 0.00000 -0.00190 -0.00386 33 4XZ 0.00000 0.00000 0.00060 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.00009 0.00000 0.00000 35 3 F 1S -0.00010 0.00002 0.00000 -0.08757 0.15602 36 2S -0.00131 0.00004 0.00000 0.19598 -0.34261 37 2PX -0.00027 0.00007 0.00000 0.05983 -0.06703 38 2PY -0.00003 -0.00007 0.00000 0.00148 -0.01119 39 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 40 3S 0.00387 0.00020 0.00000 0.16997 -0.34065 41 3PX 0.00425 0.00038 0.00000 0.03092 -0.04405 42 3PY 0.00068 0.00026 0.00000 0.00103 -0.00774 43 3PZ 0.00000 0.00000 0.00011 0.00000 0.00000 44 4XX 0.00132 0.00044 0.00000 0.01646 -0.02333 45 4YY -0.00109 -0.00028 0.00000 0.00404 -0.00348 46 4ZZ -0.00114 0.00014 0.00000 0.00337 -0.00198 47 4XY 0.00047 -0.00051 0.00000 0.00192 -0.00387 48 4XZ 0.00000 0.00000 -0.00060 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00009 0.00000 0.00000 50 4 F 1S 0.00000 -0.00011 0.00000 -0.14359 0.00040 51 2S 0.00000 -0.00154 0.00000 0.31957 -0.00090 52 2PX -0.00013 0.00000 0.00000 -0.00001 0.02444 53 2PY 0.00000 -0.00031 0.00000 0.08880 -0.00014 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00433 0.00000 0.29030 -0.00087 56 3PX 0.00026 0.00000 0.00000 0.00000 0.01230 57 3PY 0.00000 0.00488 0.00000 0.04973 -0.00009 58 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XX 0.00000 -0.00132 0.00000 0.00365 0.00000 60 4YY 0.00000 0.00188 0.00000 0.02705 -0.00005 61 4ZZ 0.00000 -0.00125 0.00000 0.00345 -0.00001 62 4XY -0.00068 0.00000 0.00000 0.00001 0.00143 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00071 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -1.18739 -0.85798 -0.61609 -0.59995 -0.56356 1 1 Cl 1S -0.01180 0.07190 0.00003 0.01499 0.00000 2 2S 0.05264 -0.31509 -0.00015 -0.07096 0.00000 3 2PX -0.00025 -0.00002 -0.18230 0.00060 0.00000 4 2PY 0.03600 -0.00444 -0.00058 -0.19366 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.19822 6 3S -0.10387 0.70836 0.00028 0.14329 0.00000 7 3PX 0.00052 0.00006 0.46391 -0.00154 0.00000 8 3PY -0.07531 0.00360 0.00149 0.49277 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.50919 10 4S -0.02144 0.19445 0.00034 0.13820 0.00000 11 4PX -0.00001 -0.00001 0.02716 -0.00015 0.00000 12 4PY -0.00112 0.02294 0.00022 0.10244 0.00000 13 4PZ 0.00000 0.00000 0.00000 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0.04984 18 5XZ 0.03796 19 5YZ 0.02021 20 2 F 1S 1.99323 21 2S 0.95159 22 2PX 0.93571 23 2PY 1.16759 24 2PZ 1.20423 25 3S 0.98132 26 3PX 0.56814 27 3PY 0.74280 28 3PZ 0.76954 29 4XX 0.03983 30 4YY 0.00700 31 4ZZ 0.00447 32 4XY 0.00513 33 4XZ 0.00534 34 4YZ 0.00045 35 3 F 1S 1.99323 36 2S 0.95155 37 2PX 0.93589 38 2PY 1.16757 39 2PZ 1.20416 40 3S 0.98139 41 3PX 0.56824 42 3PY 0.74269 43 3PZ 0.76960 44 4XX 0.03980 45 4YY 0.00700 46 4ZZ 0.00446 47 4XY 0.00514 48 4XZ 0.00533 49 4YZ 0.00045 50 4 F 1S 1.99334 51 2S 0.96311 52 2PX 1.23492 53 2PY 0.83693 54 2PZ 1.21613 55 3S 0.97675 56 3PX 0.73497 57 3PY 0.51391 58 3PZ 0.76005 59 4XX 0.00585 60 4YY 0.04504 61 4ZZ 0.00464 62 4XY 0.00449 63 4XZ 0.00054 64 4YZ 0.00560 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.809591 0.011583 0.011667 0.117971 2 F 0.011583 9.426262 0.002970 -0.064434 3 F 0.011667 0.002970 9.426736 -0.064846 4 F 0.117971 -0.064434 -0.064846 9.307585 Mulliken charges: 1 1 Cl 1.049187 2 F -0.376381 3 F -0.376528 4 F -0.296278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.049187 2 F -0.376381 3 F -0.376528 4 F -0.296278 Electronic spatial extent (au): = 267.7553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= 1.2335 Z= 0.0000 Tot= 1.2335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.7913 YY= -24.9270 ZZ= -25.2902 XY= -0.0019 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1218 YY= 1.7425 ZZ= 1.3793 XY= -0.0019 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0036 YYY= -1.7395 ZZZ= 0.0000 XYY= -0.0019 XXY= -1.8527 XXZ= 0.0000 XZZ= 0.0003 YZZ= -1.4478 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.3610 YYYY= -64.2824 ZZZZ= -18.4145 XXXY= -0.0465 XXXZ= 0.0000 YYYX= -0.0429 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.6561 XXZZ= -28.6157 YYZZ= -14.5287 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0148 N-N= 2.110361723810D+02 E-N=-2.229096342311D+03 KE= 7.568774086208D+02 Symmetry A' KE= 6.908767143188D+02 Symmetry A" KE= 6.600069430204D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.785276 136.909829 2 O -24.737583 37.081789 3 O -24.700335 37.080401 4 O -24.700140 37.080335 5 O -9.675368 21.571871 6 O -7.443040 20.527073 7 O -7.437806 20.542541 8 O -7.422305 20.575155 9 O -1.334234 3.280291 10 O -1.227678 3.668736 11 O -1.187391 4.012458 12 O -0.857979 4.045397 13 O -0.616086 3.256599 14 O -0.599953 3.026630 15 O -0.563560 2.494339 16 O -0.502795 2.873601 17 O -0.438697 3.103361 18 O -0.428330 3.317089 19 O -0.421196 3.331220 20 O -0.383300 3.481517 21 O -0.371739 3.668069 22 O -0.306277 3.510403 23 V -0.075521 3.894515 24 V 0.051819 4.211767 25 V 0.276473 1.942437 26 V 0.350704 2.643198 27 V 0.364213 2.568179 28 V 0.375246 2.300642 29 V 0.645244 2.972658 30 V 0.667166 3.081042 31 V 0.671103 2.921186 32 V 0.832506 2.931690 33 V 0.916420 3.230372 34 V 1.117827 3.917214 35 V 1.121259 4.159429 36 V 1.174060 3.933789 37 V 1.179050 4.152042 38 V 1.213953 4.099014 39 V 1.225094 4.237654 40 V 1.227705 4.292495 41 V 1.275768 4.633309 42 V 1.403113 3.200644 43 V 1.415844 4.211961 44 V 1.568610 3.125452 45 V 1.694698 2.917616 46 V 1.714838 2.726046 47 V 1.793950 2.978700 48 V 1.810381 2.885139 49 V 1.828958 3.163397 50 V 1.851377 3.014166 51 V 1.883239 2.974404 52 V 1.908690 2.937237 53 V 1.947898 3.246798 54 V 1.979512 3.477389 55 V 2.057030 3.384455 56 V 2.242806 3.871510 57 V 2.335151 4.272188 58 V 2.529090 6.366866 59 V 2.637813 6.087241 60 V 2.910266 5.890730 61 V 3.787296 10.996773 62 V 4.003404 11.378601 63 V 4.412587 12.523374 64 V 4.443983 14.045745 Total kinetic energy from orbitals= 7.568774086208D+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_toptimized Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.06330 2 Cl 1 S Cor( 2S) 1.99995 -11.29475 3 Cl 1 S Val( 3S) 1.81775 -0.91024 4 Cl 1 S Ryd( 4S) 0.02449 0.40295 5 Cl 1 S Ryd( 5S) 0.00001 4.24508 6 Cl 1 px Cor( 2p) 1.99997 -7.43676 7 Cl 1 px Val( 3p) 0.73228 -0.28045 8 Cl 1 px Ryd( 4p) 0.01144 0.47305 9 Cl 1 py Cor( 2p) 1.99997 -7.43356 10 Cl 1 py Val( 3p) 0.97933 -0.35503 11 Cl 1 py Ryd( 4p) 0.00765 0.42899 12 Cl 1 pz Cor( 2p) 1.99999 -7.41948 13 Cl 1 pz Val( 3p) 1.99450 -0.42972 14 Cl 1 pz Ryd( 4p) 0.00441 0.38704 15 Cl 1 dxy Ryd( 3d) 0.01793 0.75989 16 Cl 1 dxz Ryd( 3d) 0.01324 0.74509 17 Cl 1 dyz Ryd( 3d) 0.00683 0.73446 18 Cl 1 dx2y2 Ryd( 3d) 0.03861 0.95707 19 Cl 1 dz2 Ryd( 3d) 0.01107 0.86012 20 F 2 S Cor( 1S) 1.99998 -24.54464 21 F 2 S Val( 2S) 1.93556 -1.25940 22 F 2 S Ryd( 3S) 0.00078 1.69379 23 F 2 S Ryd( 4S) 0.00003 3.78814 24 F 2 px Val( 2p) 1.60156 -0.43373 25 F 2 px Ryd( 3p) 0.00025 1.70080 26 F 2 py Val( 2p) 1.94057 -0.41882 27 F 2 py Ryd( 3p) 0.00015 1.33398 28 F 2 pz Val( 2p) 1.99129 -0.42110 29 F 2 pz Ryd( 3p) 0.00021 1.24333 30 F 2 dxy Ryd( 3d) 0.00201 1.98811 31 F 2 dxz Ryd( 3d) 0.00200 1.89453 32 F 2 dyz Ryd( 3d) 0.00010 1.82370 33 F 2 dx2y2 Ryd( 3d) 0.00199 2.17252 34 F 2 dz2 Ryd( 3d) 0.00063 2.01143 35 F 3 S Cor( 1S) 1.99998 -24.54443 36 F 3 S Val( 2S) 1.93557 -1.25928 37 F 3 S Ryd( 3S) 0.00078 1.69423 38 F 3 S Ryd( 4S) 0.00003 3.78835 39 F 3 px Val( 2p) 1.60182 -0.43360 40 F 3 px Ryd( 3p) 0.00025 1.70137 41 F 3 py Val( 2p) 1.94046 -0.41868 42 F 3 py Ryd( 3p) 0.00015 1.33475 43 F 3 pz Val( 2p) 1.99128 -0.42098 44 F 3 pz Ryd( 3p) 0.00021 1.24344 45 F 3 dxy Ryd( 3d) 0.00201 1.98927 46 F 3 dxz Ryd( 3d) 0.00200 1.89459 47 F 3 dyz Ryd( 3d) 0.00010 1.82390 48 F 3 dx2y2 Ryd( 3d) 0.00199 2.17213 49 F 3 dz2 Ryd( 3d) 0.00063 2.01189 50 F 4 S Cor( 1S) 1.99998 -24.57819 51 F 4 S Val( 2S) 1.94124 -1.29433 52 F 4 S Ryd( 3S) 0.00140 1.27729 53 F 4 S Ryd( 4S) 0.00007 3.54620 54 F 4 px Val( 2p) 1.98256 -0.44340 55 F 4 px Ryd( 3p) 0.00039 1.37943 56 F 4 py Val( 2p) 1.46132 -0.45634 57 F 4 py Ryd( 3p) 0.00027 2.03809 58 F 4 pz Val( 2p) 1.99129 -0.44860 59 F 4 pz Ryd( 3p) 0.00023 1.22241 60 F 4 dxy Ryd( 3d) 0.00208 1.94751 61 F 4 dxz Ryd( 3d) 0.00009 1.80661 62 F 4 dyz Ryd( 3d) 0.00222 1.87199 63 F 4 dx2y2 Ryd( 3d) 0.00239 2.22177 64 F 4 dz2 Ryd( 3d) 0.00065 2.01908 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.34056 9.99989 5.52387 0.13568 15.65944 F 2 -0.47712 1.99998 7.46898 0.00816 9.47712 F 3 -0.47727 1.99998 7.46913 0.00816 9.47727 F 4 -0.38617 1.99998 7.37641 0.00978 9.38617 ======================================================================= * Total * 0.00000 15.99983 27.83839 0.16178 44.00000 Natural Population -------------------------------------------------------- Core 15.99983 ( 99.9989% of 16) Valence 27.83839 ( 99.4228% of 28) Natural Minimal Basis 43.83822 ( 99.6323% of 44) Natural Rydberg Basis 0.16178 ( 0.3677% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.82)3p( 3.71)4S( 0.02)3d( 0.09)4p( 0.02) F 2 [core]2S( 1.94)2p( 5.53)3d( 0.01) F 3 [core]2S( 1.94)2p( 5.53)3d( 0.01) F 4 [core]2S( 1.94)2p( 5.44)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 43.54023 0.45977 8 3 0 11 3 3 0.08 2(2) 1.90 43.54023 0.45977 8 3 0 11 3 3 0.08 3(1) 1.80 43.54023 0.45977 8 3 0 11 0 3 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99983 ( 99.999% of 16) Valence Lewis 27.54040 ( 98.359% of 28) ================== ============================ Total Lewis 43.54023 ( 98.955% of 44) ----------------------------------------------------- Valence non-Lewis 0.40480 ( 0.920% of 44) Rydberg non-Lewis 0.05497 ( 0.125% of 44) ================== ============================ Total non-Lewis 0.45977 ( 1.045% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.89653) BD ( 1)Cl 1 - F 2 ( 20.59%) 0.4538*Cl 1 s( 10.92%)p 5.53( 60.35%)d 2.63( 28.73%) 0.0000 0.0000 -0.1549 0.2919 0.0004 0.0000 -0.7021 0.0752 0.0000 0.2966 0.1299 0.0000 0.0000 0.0000 0.0368 0.0000 0.0000 -0.5035 0.1799 ( 79.41%) 0.8911* F 2 s( 13.23%)p 6.55( 86.62%)d 0.01( 0.16%) 0.0000 -0.3636 -0.0079 0.0025 0.9178 -0.0046 -0.1541 -0.0022 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0329 0.0198 2. (1.89661) BD ( 1)Cl 1 - F 3 ( 20.59%) 0.4538*Cl 1 s( 10.92%)p 5.53( 60.36%)d 2.63( 28.72%) 0.0000 0.0000 0.1549 -0.2919 -0.0004 0.0000 -0.7021 0.0752 0.0000 -0.2970 -0.1298 0.0000 0.0000 0.0000 0.0375 0.0000 0.0000 0.5034 -0.1799 ( 79.41%) 0.8911* F 3 s( 13.23%)p 6.55( 86.62%)d 0.01( 0.16%) 0.0000 0.3636 0.0079 -0.0025 0.9175 -0.0046 0.1558 0.0022 0.0000 0.0000 0.0106 0.0000 0.0000 0.0329 -0.0198 3. (1.89013) BD ( 1)Cl 1 - F 4 ( 27.55%) 0.5248*Cl 1 s( 10.99%)p 6.22( 68.38%)d 1.88( 20.63%) 0.0000 0.0000 0.3168 0.0976 0.0018 0.0000 0.0003 0.0000 0.0000 -0.8077 0.1771 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.4504 0.0588 ( 72.45%) 0.8512* F 4 s( 9.70%)p 9.28( 90.09%)d 0.02( 0.21%) 0.0000 0.3114 -0.0081 -0.0008 0.0007 0.0000 0.9491 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0402 -0.0212 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. (1.99995) 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. (1.99997) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99997) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) 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. (1.99874) LP ( 1)Cl 1 s( 84.89%)p 0.18( 14.96%)d 0.00( 0.15%) 0.0000 0.0000 0.9211 0.0213 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.3862 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0285 0.0267 13. (1.99873) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0448 0.0000 0.0000 -0.0105 0.0000 0.0000 14. (1.99863) LP ( 1) F 2 s( 83.94%)p 0.19( 16.06%)d 0.00( 0.00%) 0.0000 0.9162 -0.0022 0.0007 0.3229 -0.0044 -0.2372 0.0000 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0004 0.0010 15. (1.99306) LP ( 2) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0029 0.0000 -0.0293 0.0050 0.0000 0.0000 16. (1.94969) LP ( 3) F 2 s( 2.83%)p34.28( 97.07%)d 0.04( 0.10%) 0.0000 0.1682 -0.0034 -0.0007 0.2275 0.0007 0.9586 0.0002 0.0000 0.0000 -0.0290 0.0000 0.0000 -0.0125 -0.0005 17. (1.99863) LP ( 1) F 3 s( 83.94%)p 0.19( 16.05%)d 0.00( 0.00%) 0.0000 0.9162 -0.0022 0.0007 -0.3226 0.0044 -0.2376 0.0000 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0003 0.0010 18. (1.99305) LP ( 2) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0029 0.0000 0.0293 0.0050 0.0000 0.0000 19. (1.94980) LP ( 3) F 3 s( 2.82%)p34.38( 97.08%)d 0.04( 0.10%) 0.0000 0.1680 -0.0034 -0.0007 -0.2292 -0.0007 0.9583 0.0002 0.0000 0.0000 0.0289 0.0000 0.0000 -0.0126 -0.0005 20. (1.99905) LP ( 1) F 4 s( 90.28%)p 0.11( 9.72%)d 0.00( 0.00%) 0.0000 0.9502 0.0003 0.0000 0.0003 0.0000 -0.3117 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0003 21. (1.99325) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0037 0.0000 0.0000 0.0311 0.0000 0.0000 22. (1.98451) LP ( 3) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0005 0.0000 0.0000 -0.9995 0.0030 0.0006 0.0000 0.0000 0.0000 -0.0312 0.0000 0.0000 0.0000 0.0000 23. (0.01875) RY*( 1)Cl 1 s( 0.00%)p 1.00( 13.47%)d 6.42( 86.53%) 0.0000 0.0000 0.0001 0.0009 0.0000 0.0000 -0.0874 -0.3565 0.0000 -0.0003 -0.0010 0.0000 0.0000 0.0000 -0.9302 0.0000 0.0000 0.0009 0.0004 24. (0.01324) RY*( 2)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 0.0002 0.0000 1.0000 0.0012 0.0000 0.0000 25. (0.00698) RY*( 3)Cl 1 s( 0.00%)p 1.00( 5.34%)d17.71( 94.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.2312 0.0000 -0.0012 0.9729 0.0000 0.0000 26. (0.00559) RY*( 4)Cl 1 s( 24.01%)p 1.97( 47.18%)d 1.20( 28.81%) 0.0000 0.0000 0.0529 0.4871 -0.0009 0.0000 0.0003 0.0031 0.0000 -0.1378 -0.6729 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.1906 0.5018 27. (0.00265) RY*( 5)Cl 1 s( 0.00%)p 1.00( 86.80%)d 0.15( 13.19%) 0.0000 0.0000 0.0001 0.0012 0.0000 0.0000 -0.0802 -0.9282 0.0000 -0.0004 -0.0019 0.0000 0.0000 0.0000 0.3632 0.0000 0.0000 0.0002 0.0015 28. (0.00080) RY*( 6)Cl 1 s( 38.35%)p 0.04( 1.60%)d 1.57( 60.05%) 0.0000 0.0000 0.0194 0.6074 0.1190 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.1253 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0269 -0.7745 29. (0.00023) RY*( 7)Cl 1 s( 20.68%)p 2.27( 46.85%)d 1.57( 32.47%) 0.0000 0.0000 0.0047 0.4522 0.0483 0.0000 0.0000 -0.0001 0.0000 -0.0538 0.6823 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.5016 0.2704 30. (0.00003) RY*( 8)Cl 1 s( 0.00%)p 1.00( 94.67%)d 0.06( 5.33%) 31. (0.00000) RY*( 9)Cl 1 s( 99.25%)p 0.00( 0.04%)d 0.01( 0.71%) 32. (0.00092) RY*( 1) F 2 s( 65.57%)p 0.25( 16.69%)d 0.27( 17.74%) 0.0000 0.0029 0.8084 0.0474 -0.0078 -0.3962 0.0103 0.0988 0.0000 0.0000 0.3006 0.0000 0.0000 -0.2576 0.1439 33. (0.00043) RY*( 2) F 2 s( 0.00%)p 1.00( 33.64%)d 1.97( 66.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0223 0.5796 0.0000 0.7771 -0.2442 0.0000 0.0000 34. (0.00019) RY*( 3) F 2 s( 3.00%)p22.62( 67.77%)d 9.76( 29.23%) 0.0000 -0.0051 0.1431 0.0973 0.0188 0.0878 -0.0019 0.8183 0.0000 0.0000 -0.1741 0.0000 0.0000 0.5009 0.1056 35. (0.00011) RY*( 4) F 2 s( 5.26%)p 8.10( 42.58%)d 9.92( 52.16%) 0.0000 -0.0065 0.0576 0.2219 0.0113 -0.6217 -0.0173 -0.1970 0.0000 0.0000 -0.6369 0.0000 0.0000 0.2065 -0.2708 36. (0.00009) RY*( 5) F 2 s( 0.00%)p 1.00( 55.53%)d 0.80( 44.47%) 37. (0.00005) RY*( 6) F 2 s( 44.30%)p 0.68( 30.10%)d 0.58( 25.60%) 38. (0.00003) RY*( 7) F 2 s( 0.00%)p 1.00( 10.91%)d 8.17( 89.09%) 39. (0.00002) RY*( 8) F 2 s( 11.13%)p 1.52( 16.89%)d 6.47( 71.98%) 40. (0.00000) RY*( 9) F 2 s( 68.83%)p 0.30( 20.63%)d 0.15( 10.54%) 41. (0.00001) RY*(10) F 2 s( 1.92%)p 2.92( 5.60%)d48.22( 92.48%) 42. (0.00092) RY*( 1) F 3 s( 65.55%)p 0.26( 16.72%)d 0.27( 17.74%) 0.0000 0.0029 0.8082 0.0473 0.0078 0.3965 0.0104 0.0989 0.0000 0.0000 -0.3011 0.0000 0.0000 -0.2570 0.1436 43. (0.00043) RY*( 2) F 3 s( 0.00%)p 1.00( 33.75%)d 1.96( 66.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0223 -0.5805 0.0000 0.7761 0.2454 0.0000 0.0000 44. (0.00019) RY*( 3) F 3 s( 2.94%)p23.22( 68.20%)d 9.83( 28.86%) 0.0000 -0.0050 0.1431 0.0942 -0.0186 -0.0952 -0.0017 0.8201 0.0000 0.0000 0.1690 0.0000 0.0000 0.4982 0.1088 45. (0.00011) RY*( 4) F 3 s( 5.28%)p 7.97( 42.10%)d 9.97( 52.62%) 0.0000 -0.0066 0.0602 0.2216 -0.0116 0.6201 -0.0173 -0.1897 0.0000 0.0000 0.6382 0.0000 0.0000 0.2136 -0.2709 46. (0.00009) RY*( 5) F 3 s( 0.00%)p 1.00( 55.35%)d 0.81( 44.65%) 47. (0.00005) RY*( 6) F 3 s( 44.36%)p 0.68( 30.26%)d 0.57( 25.38%) 48. (0.00003) RY*( 7) F 3 s( 0.00%)p 1.00( 10.99%)d 8.10( 89.01%) 49. (0.00002) RY*( 8) F 3 s( 11.02%)p 1.52( 16.80%)d 6.55( 72.18%) 50. (0.00000) RY*( 9) F 3 s( 68.96%)p 0.30( 20.55%)d 0.15( 10.50%) 51. (0.00001) RY*(10) F 3 s( 1.90%)p 2.96( 5.64%)d48.60( 92.46%) 52. (0.00158) RY*( 1) F 4 s( 91.51%)p 0.09( 8.29%)d 0.00( 0.20%) 0.0000 0.0026 0.9563 0.0236 0.0000 -0.0013 0.0104 0.2876 0.0000 0.0000 0.0003 0.0000 0.0000 0.0408 0.0195 53. (0.00048) RY*( 2) F 4 s( 0.00%)p 1.00( 40.24%)d 1.49( 59.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0217 -0.6340 0.0000 0.0007 0.7730 0.0000 0.0000 54. (0.00044) RY*( 3) F 4 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 -0.0016 0.0019 0.0110 -0.8982 0.0000 0.0018 0.0000 0.0000 -0.4394 0.0000 0.0000 -0.0009 -0.0001 55. (0.00026) RY*( 4) F 4 s( 29.95%)p 1.83( 54.83%)d 0.51( 15.22%) 0.0000 -0.0053 -0.2172 0.5023 -0.0001 0.0021 -0.0149 0.7403 0.0000 0.0000 0.0025 0.0000 0.0000 -0.3856 -0.0597 56. (0.00009) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 57. (0.00007) RY*( 6) F 4 s( 0.00%)p 1.00( 19.41%)d 4.15( 80.59%) 58. (0.00006) RY*( 7) F 4 s( 4.43%)p 2.08( 9.20%)d19.50( 86.37%) 59. (0.00002) RY*( 8) F 4 s( 0.00%)p 1.00( 59.86%)d 0.67( 40.14%) 60. (0.00001) RY*( 9) F 4 s( 0.54%)p 4.34( 2.34%)d99.99( 97.12%) 61. (0.00000) RY*(10) F 4 s( 73.58%)p 0.35( 25.55%)d 0.01( 0.88%) 62. (0.13541) BD*( 1)Cl 1 - F 2 ( 79.41%) 0.8911*Cl 1 s( 10.92%)p 5.53( 60.35%)d 2.63( 28.73%) 0.0000 0.0000 -0.1549 0.2919 0.0004 0.0000 -0.7021 0.0752 0.0000 0.2966 0.1299 0.0000 0.0000 0.0000 0.0368 0.0000 0.0000 -0.5035 0.1799 ( 20.59%) -0.4538* F 2 s( 13.23%)p 6.55( 86.62%)d 0.01( 0.16%) 0.0000 -0.3636 -0.0079 0.0025 0.9178 -0.0046 -0.1541 -0.0022 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0329 0.0198 63. (0.13538) BD*( 1)Cl 1 - F 3 ( 79.41%) 0.8911*Cl 1 s( 10.92%)p 5.53( 60.36%)d 2.63( 28.72%) 0.0000 0.0000 0.1549 -0.2919 -0.0004 0.0000 -0.7021 0.0752 0.0000 -0.2970 -0.1298 0.0000 0.0000 0.0000 0.0375 0.0000 0.0000 0.5034 -0.1799 ( 20.59%) -0.4538* F 3 s( 13.23%)p 6.55( 86.62%)d 0.01( 0.16%) 0.0000 0.3636 0.0079 -0.0025 0.9175 -0.0046 0.1558 0.0022 0.0000 0.0000 0.0106 0.0000 0.0000 0.0329 -0.0198 64. (0.13401) BD*( 1)Cl 1 - F 4 ( 72.45%) 0.8512*Cl 1 s( 10.99%)p 6.22( 68.38%)d 1.88( 20.63%) 0.0000 0.0000 0.3168 0.0976 0.0018 0.0000 0.0003 0.0000 0.0000 -0.8077 0.1771 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.4504 0.0588 ( 27.55%) -0.5248* F 4 s( 9.70%)p 9.28( 90.09%)d 0.02( 0.21%) 0.0000 0.3114 -0.0081 -0.0008 0.0007 0.0000 0.9491 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0402 -0.0212 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 90.0 350.0 90.0 145.8 155.7 -- -- -- 2. BD ( 1)Cl 1 - F 3 90.0 190.0 90.0 34.2 155.8 -- -- -- 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 76.6 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 103.5 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 180.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 350.0 90.0 145.8 155.7 -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 190.0 90.0 34.2 155.8 -- -- -- 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 2.45 1.34 0.053 1. BD ( 1)Cl 1 - F 2 / 52. RY*( 1) F 4 1.12 2.26 0.046 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 2.28 0.98 0.043 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 60.35 0.98 0.219 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 37.08 0.86 0.161 2. BD ( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 2.45 1.34 0.053 2. BD ( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 1.13 2.26 0.046 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 60.30 0.98 0.219 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 2.27 0.98 0.042 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 37.05 0.86 0.161 3. BD ( 1)Cl 1 - F 4 / 28. RY*( 6)Cl 1 1.10 1.71 0.040 3. BD ( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 2.58 1.39 0.055 3. BD ( 1)Cl 1 - F 4 / 35. RY*( 4) F 2 0.60 2.82 0.038 3. BD ( 1)Cl 1 - F 4 / 45. RY*( 4) F 3 0.61 2.83 0.038 3. BD ( 1)Cl 1 - F 4 / 52. RY*( 1) F 4 0.59 2.31 0.034 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 52.90 1.03 0.209 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 52.88 1.03 0.209 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 1.66 0.91 0.035 5. CR ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 0.63 11.43 0.078 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.99 24.80 0.205 10. CR ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.99 24.80 0.205 11. CR ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 0.74 24.83 0.126 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 0.74 24.83 0.126 12. LP ( 1)Cl 1 / 32. RY*( 1) F 2 0.66 2.62 0.037 12. LP ( 1)Cl 1 / 42. RY*( 1) F 3 0.66 2.62 0.037 12. LP ( 1)Cl 1 / 64. BD*( 1)Cl 1 - F 4 2.80 1.00 0.049 13. LP ( 2)Cl 1 / 33. RY*( 2) F 2 0.51 2.04 0.029 13. LP ( 2)Cl 1 / 43. RY*( 2) F 3 0.51 2.04 0.029 13. LP ( 2)Cl 1 / 53. RY*( 2) F 4 0.56 1.97 0.030 14. LP ( 1) F 2 / 27. RY*( 5)Cl 1 0.81 1.68 0.033 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 6.34 1.36 0.086 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.36 1.24 0.038 15. LP ( 2) F 2 / 24. RY*( 2)Cl 1 4.78 1.17 0.067 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 4.64 1.10 0.064 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 3.15 0.70 0.043 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 3.77 0.58 0.043 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.81 1.68 0.033 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 6.34 1.36 0.086 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.37 1.24 0.038 18. LP ( 2) F 3 / 24. RY*( 2)Cl 1 4.78 1.17 0.067 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 4.63 1.10 0.064 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 3.14 0.70 0.043 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 3.76 0.58 0.042 20. LP ( 1) F 4 / 28. RY*( 6)Cl 1 0.50 2.13 0.029 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 1.94 1.45 0.049 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.94 1.45 0.049 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 4.78 1.15 0.066 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.64 1.10 0.048 22. LP ( 3) F 4 / 27. RY*( 5)Cl 1 0.77 1.01 0.025 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 2.11 0.70 0.035 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.12 0.70 0.035 62. BD*( 1)Cl 1 - F 2 / 23. RY*( 1)Cl 1 1.15 0.40 0.069 62. BD*( 1)Cl 1 - F 2 / 28. RY*( 6)Cl 1 1.36 0.68 0.104 62. BD*( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 6.13 0.36 0.162 63. BD*( 1)Cl 1 - F 3 / 23. RY*( 1)Cl 1 1.15 0.40 0.069 63. BD*( 1)Cl 1 - F 3 / 28. RY*( 6)Cl 1 1.36 0.68 0.104 63. BD*( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 6.13 0.36 0.161 64. BD*( 1)Cl 1 - F 4 / 26. RY*( 4)Cl 1 6.54 0.26 0.139 64. BD*( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 3.65 0.48 0.144 64. BD*( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 62.53 0.12 0.210 64. BD*( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 62.43 0.12 0.209 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.89653 -0.72840 63(g),64(g),29(g),62(g) 52(v) 2. BD ( 1)Cl 1 - F 3 1.89661 -0.72832 62(g),64(g),29(g),63(g) 52(v) 3. BD ( 1)Cl 1 - F 4 1.89013 -0.77383 62(g),63(g),29(g),64(g) 28(g),45(v),35(v),52(g) 4. CR ( 1)Cl 1 2.00000 -100.06330 5. CR ( 2)Cl 1 1.99995 -11.29468 64(g) 6. CR ( 3)Cl 1 1.99997 -7.43676 7. CR ( 4)Cl 1 1.99997 -7.43356 8. CR ( 5)Cl 1 1.99999 -7.41947 9. CR ( 1) F 2 1.99998 -24.54474 63(v) 10. CR ( 1) F 3 1.99998 -24.54453 62(v) 11. CR ( 1) F 4 1.99998 -24.57821 63(v),62(v) 12. LP ( 1)Cl 1 1.99874 -0.86322 64(g),32(v),42(v) 13. LP ( 2)Cl 1 1.99873 -0.43153 53(v),33(v),43(v) 14. LP ( 1) F 2 1.99863 -1.10971 63(v),64(v),27(v) 15. LP ( 2) F 2 1.99306 -0.42249 24(v) 16. LP ( 3) F 2 1.94969 -0.44364 23(v),64(v),63(v) 17. LP ( 1) F 3 1.99863 -1.10965 62(v),64(v),27(v) 18. LP ( 2) F 3 1.99305 -0.42236 24(v) 19. LP ( 3) F 3 1.94980 -0.44343 23(v),64(v),62(v) 20. LP ( 1) F 4 1.99905 -1.19607 63(v),62(v),28(v) 21. LP ( 2) F 4 1.99325 -0.45011 25(v) 22. LP ( 3) F 4 1.98451 -0.44509 23(v),63(v),62(v),27(v) 23. RY*( 1)Cl 1 0.01875 0.65541 24. RY*( 2)Cl 1 0.01324 0.74509 25. RY*( 3)Cl 1 0.00698 0.69686 26. RY*( 4)Cl 1 0.00559 0.39230 27. RY*( 5)Cl 1 0.00265 0.56762 28. RY*( 6)Cl 1 0.00080 0.93316 29. RY*( 7)Cl 1 0.00023 0.61383 30. RY*( 8)Cl 1 0.00003 0.42645 31. RY*( 9)Cl 1 0.00000 4.19904 32. RY*( 1) F 2 0.00092 1.75532 33. RY*( 2) F 2 0.00043 1.60850 34. RY*( 3) F 2 0.00019 1.68155 35. RY*( 4) F 2 0.00011 2.04506 36. RY*( 5) F 2 0.00009 1.59021 37. RY*( 6) F 2 0.00005 1.58872 38. RY*( 7) F 2 0.00003 1.76423 39. RY*( 8) F 2 0.00002 2.06491 40. RY*( 9) F 2 0.00000 3.63660 41. RY*( 10) F 2 0.00001 1.91902 42. RY*( 1) F 3 0.00092 1.75620 43. RY*( 2) F 3 0.00043 1.60783 44. RY*( 3) F 3 0.00019 1.67399 45. RY*( 4) F 3 0.00011 2.05694 46. RY*( 5) F 3 0.00009 1.59148 47. RY*( 6) F 3 0.00005 1.58628 48. RY*( 7) F 3 0.00003 1.76401 49. RY*( 8) F 3 0.00002 2.06392 50. RY*( 9) F 3 0.00000 3.63824 51. RY*( 10) F 3 0.00001 1.91885 52. RY*( 1) F 4 0.00158 1.53436 53. RY*( 2) F 4 0.00048 1.53659 54. RY*( 3) F 4 0.00044 1.63342 55. RY*( 4) F 4 0.00026 2.09713 56. RY*( 5) F 4 0.00009 1.80661 57. RY*( 6) F 4 0.00007 1.69522 58. RY*( 7) F 4 0.00006 1.88335 59. RY*( 8) F 4 0.00002 1.55932 60. RY*( 9) F 4 0.00001 1.97313 61. RY*( 10) F 4 0.00000 3.61496 62. BD*( 1)Cl 1 - F 2 0.13541 0.25191 63(g),64(g),29(g),28(g) 23(g) 63. BD*( 1)Cl 1 - F 3 0.13538 0.25189 62(g),64(g),29(g),28(g) 23(g) 64. BD*( 1)Cl 1 - F 4 0.13401 0.13316 62(g),63(g),26(g),29(g) ------------------------------- Total Lewis 43.54023 ( 98.9551%) Valence non-Lewis 0.40480 ( 0.9200%) Rydberg non-Lewis 0.05497 ( 0.1249%) ------------------------------- 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 -0.052762633 -0.000120901 0.000000000 2 9 -0.017668692 0.113169769 0.000000000 3 9 -0.018030139 -0.113466436 0.000000000 4 9 0.088461465 0.000417568 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.113466436 RMS 0.055474328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108611769 RMS 0.075125026 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=-7.35262862D-02 EMin= 2.08950911D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.14272409 RMS(Int)= 0.00658359 Iteration 2 RMS(Cart)= 0.00739617 RMS(Int)= 0.00002308 Iteration 3 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.24D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96687 0.10840 0.00000 0.12851 0.12851 3.09538 R2 2.96687 0.10861 0.00000 0.12876 0.12876 3.09563 R3 2.96687 0.08846 0.00000 0.10487 0.10487 3.07174 A1 2.79305 0.07363 0.00000 0.17494 0.17494 2.96799 A2 1.39731 0.03613 0.00000 0.08583 0.08583 1.48314 A3 1.39574 0.03750 0.00000 0.08910 0.08910 1.48484 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.108612 0.000450 NO RMS Force 0.075125 0.000300 NO Maximum Displacement 0.201685 0.001800 NO RMS Displacement 0.144939 0.001200 NO Predicted change in Energy=-3.810405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.084989 -0.635075 0.000000 2 9 0 -1.942706 0.996736 0.000000 3 9 0 -1.943255 -2.267067 0.000000 4 9 0 -0.459496 -0.633973 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.638003 0.000000 3 F 1.638135 3.263803 0.000000 4 F 1.625494 2.204342 2.206476 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.390582 0.000000 2 9 0 1.631743 0.247510 0.000000 3 9 0 -1.632060 0.249636 0.000000 4 9 0 0.000317 -1.234912 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7879477 4.9943839 3.6663342 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 200.6661249939 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 8.61D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\chem lab\IMM2\1st year lab\gm1616_clf3_op_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000390 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341733. 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) = -759.456460809 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0040 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 -0.019133253 0.000065947 0.000000000 2 9 -0.002426784 0.048994458 0.000000000 3 9 -0.002189250 -0.048805336 0.000000000 4 9 0.023749287 -0.000255070 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.048994458 RMS 0.021838955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048598475 RMS 0.028145125 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= -3.57D-02 DEPred=-3.81D-02 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.38D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.52076 R2 -0.05379 0.52137 R3 -0.01911 -0.01871 0.58636 A1 0.00689 0.00732 0.03080 0.29322 A2 0.00253 0.00273 0.01419 0.02035 0.25957 A3 0.00437 0.00459 0.01661 0.02287 0.01078 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.26210 D1 0.00000 0.02090 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02090 0.24997 0.30815 0.46408 0.57486 Eigenvalues --- 0.59632 RFO step: Lambda=-2.05634007D-03 EMin= 2.08950911D-02 Quartic linear search produced a step of 0.91468. Iteration 1 RMS(Cart)= 0.12412333 RMS(Int)= 0.00421197 Iteration 2 RMS(Cart)= 0.00526815 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.93D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09538 0.04860 0.11754 0.03611 0.15366 3.24903 R2 3.09563 0.04843 0.11777 0.03532 0.15309 3.24872 R3 3.07174 0.02375 0.09592 -0.02333 0.07259 3.14433 A1 2.96799 0.01349 0.16001 -0.03063 0.12939 3.09738 A2 1.48314 0.00716 0.07851 -0.01090 0.06761 1.55075 A3 1.48484 0.00633 0.08150 -0.01972 0.06178 1.54663 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.048598 0.000450 NO RMS Force 0.028145 0.000300 NO Maximum Displacement 0.166092 0.001800 NO RMS Displacement 0.125833 0.001200 NO Predicted change in Energy=-2.303122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.042590 -0.634287 0.000000 2 9 0 -2.005607 1.084629 0.000000 3 9 0 -2.003563 -2.352991 0.000000 4 9 0 -0.378687 -0.636729 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.719314 0.000000 3 F 1.719147 3.437620 0.000000 4 F 1.663905 2.368531 2.363425 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.355892 0.000000 2 9 0 1.718962 0.321111 0.000000 3 9 0 -1.718652 0.314662 0.000000 4 9 0 -0.000309 -1.308013 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3953440 4.5020792 3.3025639 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.5475863271 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 9.46D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\chem lab\IMM2\1st year lab\gm1616_clf3_op_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000863 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341733. 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) = -759.464821956 A.U. after 14 cycles NFock= 14 Conv=0.24D-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 -0.000729360 -0.000261754 0.000000000 2 9 0.003937374 0.004001803 0.000000000 3 9 0.003564890 -0.004143578 0.000000000 4 9 -0.006772904 0.000403530 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006772904 RMS 0.003000424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007927585 RMS 0.005006354 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 1 2 3 DE= -8.36D-03 DEPred=-2.30D-03 R= 3.63D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 8.4853D-01 8.3487D-01 Trust test= 3.63D+00 RLast= 2.78D-01 DXMaxT set to 8.35D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46771 R2 -0.10724 0.46753 R3 -0.04245 -0.04236 0.58175 A1 -0.04050 -0.04028 0.00671 0.25503 A2 -0.01921 -0.01912 0.00366 0.00236 0.25116 A3 -0.02129 -0.02116 0.00305 0.00268 0.00120 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25148 D1 0.00000 0.02090 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02090 0.22099 0.25011 0.37980 0.57486 Eigenvalues --- 0.59890 RFO step: Lambda=-4.42600158D-04 EMin= 2.08950911D-02 Quartic linear search produced a step of -0.04994. Iteration 1 RMS(Cart)= 0.02137449 RMS(Int)= 0.00020737 Iteration 2 RMS(Cart)= 0.00020997 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24903 0.00409 -0.00767 0.01129 0.00362 3.25265 R2 3.24872 0.00422 -0.00765 0.01152 0.00388 3.25260 R3 3.14433 -0.00677 -0.00363 -0.00732 -0.01094 3.13339 A1 3.09738 -0.00793 -0.00646 -0.02437 -0.03083 3.06655 A2 1.55075 -0.00458 -0.00338 -0.01459 -0.01797 1.53278 A3 1.54663 -0.00335 -0.00309 -0.00978 -0.01286 1.53376 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007928 0.000450 NO RMS Force 0.005006 0.000300 NO Maximum Displacement 0.033302 0.001800 NO RMS Displacement 0.021400 0.001200 NO Predicted change in Energy=-2.291071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.054425 -0.635026 0.000000 2 9 0 -1.989745 1.084986 0.000000 3 9 0 -1.989967 -2.355018 0.000000 4 9 0 -0.396309 -0.634321 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.721227 0.000000 3 F 1.721200 3.440004 0.000000 4 F 1.658116 2.344153 2.345323 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.365575 0.000000 2 9 0 1.719985 0.300198 0.000000 3 9 0 -1.720018 0.301813 0.000000 4 9 0 0.000033 -1.292541 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6805143 4.4958539 3.3190800 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9285057108 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 9.62D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\chem lab\IMM2\1st year lab\gm1616_clf3_op_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000828 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341733. 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) = -759.465180004 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.000256440 0.000086008 0.000000000 2 9 0.001828792 0.003030484 0.000000000 3 9 0.001924059 -0.003015168 0.000000000 4 9 -0.003496411 -0.000101324 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003496411 RMS 0.001770826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003820110 RMS 0.002758718 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.58D-04 DEPred=-2.29D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 1.4041D+00 1.1949D-01 Trust test= 1.56D+00 RLast= 3.98D-02 DXMaxT set to 8.35D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44031 R2 -0.13486 0.43975 R3 -0.00456 -0.00456 0.52544 A1 0.00267 0.00270 -0.05439 0.18518 A2 0.00268 0.00233 -0.02531 -0.02991 0.23820 A3 -0.00001 0.00036 -0.02907 -0.03491 -0.01811 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23321 D1 0.00000 0.02090 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02090 0.14096 0.25388 0.30514 0.53722 Eigenvalues --- 0.57490 RFO step: Lambda=-3.50580220D-05 EMin= 2.08950911D-02 Quartic linear search produced a step of 0.91259. Iteration 1 RMS(Cart)= 0.01911846 RMS(Int)= 0.00015461 Iteration 2 RMS(Cart)= 0.00016817 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.11D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25265 0.00310 0.00330 0.00686 0.01016 3.26281 R2 3.25260 0.00309 0.00354 0.00661 0.01015 3.26275 R3 3.13339 -0.00350 -0.00998 -0.00035 -0.01033 3.12305 A1 3.06655 -0.00382 -0.02813 0.00164 -0.02649 3.04005 A2 1.53278 -0.00175 -0.01640 0.00427 -0.01213 1.52066 A3 1.53376 -0.00207 -0.01174 -0.00263 -0.01437 1.51940 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003820 0.000450 NO RMS Force 0.002759 0.000300 NO Maximum Displacement 0.029530 0.001800 NO RMS Displacement 0.019163 0.001200 NO Predicted change in Energy=-1.345651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.064584 -0.634694 0.000000 2 9 0 -1.977342 1.089707 0.000000 3 9 0 -1.976585 -2.359021 0.000000 4 9 0 -0.411936 -0.635371 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.726606 0.000000 3 F 1.726571 3.448728 0.000000 4 F 1.652648 2.329461 2.327895 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.373886 0.000000 2 9 0 1.724429 0.287214 0.000000 3 9 0 -1.724298 0.285318 0.000000 4 9 0 -0.000131 -1.278762 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9360208 4.4731365 3.3238017 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 192.0178155185 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 9.82D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\chem lab\IMM2\1st year lab\gm1616_clf3_op_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000361 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341733. 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) = -759.465313287 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 0.000488498 -0.000083448 0.000000000 2 9 0.000039907 0.000729104 0.000000000 3 9 -0.000088695 -0.000783311 0.000000000 4 9 -0.000439711 0.000137655 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783311 RMS 0.000366574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777765 RMS 0.000455378 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.33D-04 DEPred=-1.35D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 1.4041D+00 1.1098D-01 Trust test= 9.90D-01 RLast= 3.70D-02 DXMaxT set to 8.35D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.42373 R2 -0.15156 0.42294 R3 0.00867 0.00945 0.51567 A1 0.00791 0.00878 -0.05264 0.20077 A2 0.00498 0.00503 -0.02817 -0.02589 0.23847 A3 0.00293 0.00376 -0.02446 -0.02334 -0.01436 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24103 D1 0.00000 0.02090 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02090 0.16175 0.25410 0.27396 0.52790 Eigenvalues --- 0.57490 RFO step: Lambda=-4.23745930D-06 EMin= 2.08950911D-02 Quartic linear search produced a step of 0.05768. Iteration 1 RMS(Cart)= 0.00171085 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26281 0.00073 0.00059 0.00216 0.00275 3.26556 R2 3.26275 0.00078 0.00059 0.00225 0.00283 3.26558 R3 3.12305 -0.00044 -0.00060 -0.00032 -0.00091 3.12214 A1 3.04005 0.00014 -0.00153 0.00178 0.00025 3.04031 A2 1.52066 -0.00015 -0.00070 -0.00004 -0.00074 1.51992 A3 1.51940 0.00028 -0.00083 0.00182 0.00100 1.52039 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.003354 0.001800 NO RMS Displacement 0.001711 0.001200 NO Predicted change in Energy=-2.524230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.064390 -0.634940 0.000000 2 9 0 -1.976914 1.090904 0.000000 3 9 0 -1.976916 -2.360796 0.000000 4 9 0 -0.412226 -0.634547 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728060 0.000000 3 F 1.728071 3.451700 0.000000 4 F 1.652164 2.329255 2.329847 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.373728 0.000000 2 9 0 1.725826 0.285890 0.000000 3 9 0 -1.725874 0.286615 0.000000 4 9 0 0.000047 -1.278436 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9427168 4.4654373 3.3199896 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9275036393 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 9.85D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\chem lab\IMM2\1st year lab\gm1616_clf3_op_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000265 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. 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) = -759.465316345 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 0.000431384 0.000032546 0.000000000 2 9 -0.000083826 0.000171249 0.000000000 3 9 -0.000035078 -0.000151737 0.000000000 4 9 -0.000312480 -0.000052059 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431384 RMS 0.000170321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312492 RMS 0.000166264 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.06D-06 DEPred=-2.52D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-03 DXNew= 1.4041D+00 1.2736D-02 Trust test= 1.21D+00 RLast= 4.25D-03 DXMaxT set to 8.35D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39873 R2 -0.17429 0.40309 R3 0.05471 0.05706 0.47964 A1 -0.01410 -0.01509 -0.04216 0.20074 A2 -0.01690 -0.02053 -0.02985 -0.01742 0.25962 A3 0.00280 0.00544 -0.01231 -0.03183 -0.02704 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24520 D1 0.00000 0.02090 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02090 0.16390 0.20120 0.28309 0.51348 Eigenvalues --- 0.57534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.78875934D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27408 -0.27408 Iteration 1 RMS(Cart)= 0.00074063 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.25D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26556 0.00017 0.00075 0.00026 0.00101 3.26657 R2 3.26558 0.00015 0.00078 0.00021 0.00098 3.26656 R3 3.12214 -0.00031 -0.00025 -0.00052 -0.00077 3.12137 A1 3.04031 0.00015 0.00007 0.00072 0.00079 3.04110 A2 1.51992 0.00015 -0.00020 0.00092 0.00071 1.52063 A3 1.52039 -0.00001 0.00027 -0.00019 0.00008 1.52047 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.001258 0.001800 YES RMS Displacement 0.000741 0.001200 YES Predicted change in Energy=-3.906470D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7281 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.7281 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.6522 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 174.1968 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 87.0847 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 87.1121 -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 -2.064390 -0.634940 0.000000 2 9 0 -1.976914 1.090904 0.000000 3 9 0 -1.976916 -2.360796 0.000000 4 9 0 -0.412226 -0.634547 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728060 0.000000 3 F 1.728071 3.451700 0.000000 4 F 1.652164 2.329255 2.329847 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.373728 0.000000 2 9 0 1.725826 0.285890 0.000000 3 9 0 -1.725874 0.286615 0.000000 4 9 0 0.000047 -1.278436 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9427168 4.4654373 3.3199896 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79313 -24.77796 -24.69700 -24.69696 -9.68442 Alpha occ. eigenvalues -- -7.45025 -7.44821 -7.43162 -1.28128 -1.17378 Alpha occ. eigenvalues -- -1.17160 -0.89003 -0.59454 -0.58892 -0.53803 Alpha occ. eigenvalues -- -0.47534 -0.43662 -0.41269 -0.40906 -0.39202 Alpha occ. eigenvalues -- -0.37446 -0.33456 Alpha virt. eigenvalues -- -0.15098 -0.05171 0.28396 0.34764 0.38100 Alpha virt. eigenvalues -- 0.39078 0.59834 0.64044 0.65993 0.77372 Alpha virt. eigenvalues -- 0.80448 1.06263 1.12240 1.12573 1.16583 Alpha virt. eigenvalues -- 1.20787 1.23706 1.24908 1.25823 1.36189 Alpha virt. eigenvalues -- 1.47506 1.54911 1.78144 1.78266 1.78359 Alpha virt. eigenvalues -- 1.81975 1.82409 1.84515 1.84902 1.87460 Alpha virt. eigenvalues -- 1.89354 1.92725 1.94249 1.95031 1.99926 Alpha virt. eigenvalues -- 2.21643 2.32011 2.60826 3.64140 3.80975 Alpha virt. eigenvalues -- 4.20994 4.30389 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79313 -24.77796 -24.69700 -24.69696 -9.68442 1 1 Cl 1S 0.99601 0.00000 -0.00001 -0.00001 -0.28480 2 2S 0.01514 0.00003 0.00003 0.00003 1.02278 3 2PX 0.00000 0.00000 0.00007 -0.00008 0.00000 4 2PY -0.00008 0.00011 0.00001 0.00001 -0.01150 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02099 -0.00052 -0.00056 -0.00053 0.06931 7 3PX 0.00000 0.00000 -0.00013 0.00014 0.00000 8 3PY 0.00001 -0.00028 -0.00003 -0.00003 -0.00169 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00149 -0.00067 -0.00043 -0.00041 -0.01071 11 4PX 0.00000 0.00000 0.00104 -0.00110 0.00000 12 4PY 0.00002 0.00046 0.00000 0.00000 0.00045 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00757 0.00020 0.00060 0.00057 -0.01403 15 5YY 0.00758 0.00067 0.00019 0.00018 -0.01445 16 5ZZ 0.00757 0.00020 0.00016 0.00015 -0.01602 17 5XY 0.00000 0.00000 0.00002 -0.00002 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 0.00001 0.02753 0.99260 -0.00008 21 2S 0.00008 0.00006 0.00097 0.01931 -0.00014 22 2PX -0.00005 -0.00002 -0.00007 -0.00042 -0.00011 23 2PY 0.00000 -0.00003 0.00001 0.00002 0.00002 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00013 -0.00005 -0.00099 0.01590 0.00117 26 3PX -0.00004 0.00002 0.00029 -0.00021 0.00110 27 3PY 0.00000 0.00011 -0.00004 0.00001 -0.00010 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00001 0.00001 0.00001 -0.00823 -0.00126 30 4YY 0.00006 -0.00002 0.00011 -0.00818 -0.00001 31 4ZZ 0.00006 0.00007 0.00011 -0.00818 -0.00001 32 4XY 0.00001 -0.00009 0.00002 0.00000 0.00006 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 0.00001 0.99261 -0.02737 -0.00008 36 2S 0.00008 0.00006 0.01934 -0.00010 -0.00014 37 2PX 0.00005 0.00002 0.00042 0.00005 0.00011 38 2PY 0.00000 -0.00003 0.00002 0.00001 0.00002 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00013 -0.00006 0.01582 -0.00187 0.00117 41 3PX 0.00004 -0.00002 0.00020 -0.00030 -0.00110 42 3PY 0.00000 0.00011 0.00001 -0.00004 -0.00010 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00001 0.00001 -0.00822 0.00046 -0.00126 45 4YY 0.00006 -0.00002 -0.00816 0.00056 -0.00001 46 4ZZ 0.00006 0.00007 -0.00817 0.00056 -0.00001 47 4XY -0.00001 0.00009 0.00000 -0.00002 -0.00006 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 0.99303 0.00001 0.00001 -0.00009 51 2S 0.00008 0.01957 0.00011 0.00011 -0.00021 52 2PX 0.00000 0.00000 -0.00003 0.00003 0.00000 53 2PY 0.00004 0.00062 0.00002 0.00002 0.00009 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00006 0.01507 -0.00023 -0.00021 0.00124 56 3PX 0.00000 0.00000 0.00004 -0.00004 0.00000 57 3PY 0.00004 -0.00008 -0.00006 -0.00005 -0.00139 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00005 -0.00798 0.00000 0.00000 -0.00004 60 4YY -0.00007 -0.00816 0.00005 0.00005 -0.00136 61 4ZZ 0.00005 -0.00799 0.00011 0.00010 -0.00004 62 4XY 0.00000 0.00000 0.00006 -0.00007 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 6 7 8 9 10 O O O O O Eigenvalues -- -7.45025 -7.44821 -7.43162 -1.28128 -1.17378 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03206 0.01992 2 2S 0.00000 0.01263 0.00000 -0.14096 -0.08806 3 2PX 0.99067 0.00032 0.00000 0.00000 0.00048 4 2PY -0.00032 0.99077 0.00000 0.04741 -0.02041 5 2PZ 0.00000 0.00000 0.99170 0.00000 0.00000 6 3S 0.00000 0.00032 0.00000 0.28380 0.17963 7 3PX 0.03012 0.00001 0.00000 0.00001 -0.00106 8 3PY -0.00001 0.02954 0.00000 -0.10287 0.04295 9 3PZ 0.00000 0.00000 0.02632 0.00000 0.00000 10 4S 0.00000 -0.00207 0.00000 0.04036 0.04209 11 4PX -0.00622 0.00000 0.00000 0.00000 -0.00003 12 4PY 0.00000 -0.00629 0.00000 0.00733 0.00253 13 4PZ 0.00000 0.00000 -0.00687 0.00000 0.00000 14 5XX 0.00000 0.00076 0.00000 -0.00148 0.03633 15 5YY 0.00000 -0.00271 0.00000 0.02126 -0.02850 16 5ZZ 0.00000 0.00086 0.00000 -0.02118 -0.01102 17 5XY -0.00096 0.00000 0.00000 -0.00001 0.00003 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00076 0.00000 0.00000 20 2 F 1S 0.00001 -0.00001 0.00000 -0.05236 -0.14027 21 2S 0.00068 -0.00005 0.00000 0.11510 0.30968 22 2PX -0.00038 -0.00003 0.00000 -0.02942 -0.04156 23 2PY -0.00001 -0.00004 0.00000 -0.00338 0.00507 24 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 25 3S -0.00065 0.00030 0.00000 0.10842 0.31012 26 3PX 0.00294 -0.00012 0.00000 -0.01882 -0.03176 27 3PY -0.00009 0.00025 0.00000 -0.00315 0.00384 28 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 29 4XX -0.00188 0.00004 0.00000 0.00938 0.01749 30 4YY 0.00074 -0.00009 0.00000 0.00186 0.00262 31 4ZZ 0.00073 0.00002 0.00000 0.00102 0.00224 32 4XY 0.00012 0.00044 0.00000 0.00067 -0.00088 33 4XZ 0.00000 0.00000 0.00038 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 35 3 F 1S -0.00001 -0.00001 0.00000 -0.05234 -0.14269 36 2S -0.00068 -0.00005 0.00000 0.11505 0.31498 37 2PX -0.00038 0.00003 0.00000 0.02940 0.04224 38 2PY 0.00001 -0.00004 0.00000 -0.00338 0.00507 39 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 40 3S 0.00065 0.00030 0.00000 0.10839 0.31556 41 3PX 0.00294 0.00012 0.00000 0.01881 0.03229 42 3PY 0.00008 0.00025 0.00000 -0.00316 0.00385 43 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 44 4XX 0.00188 0.00004 0.00000 0.00938 0.01777 45 4YY -0.00074 -0.00009 0.00000 0.00185 0.00266 46 4ZZ -0.00073 0.00002 0.00000 0.00101 0.00226 47 4XY 0.00012 -0.00044 0.00000 -0.00067 0.00088 48 4XZ 0.00000 0.00000 -0.00038 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4 F 1S 0.00000 -0.00009 0.00000 -0.19269 0.10946 51 2S 0.00000 -0.00125 0.00000 0.43023 -0.24710 52 2PX -0.00005 0.00000 0.00000 0.00000 -0.00008 53 2PY 0.00000 -0.00041 0.00000 0.08245 -0.01384 54 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 55 3S 0.00000 0.00266 0.00000 0.41087 -0.24712 56 3PX 0.00013 0.00000 0.00000 0.00000 -0.00007 57 3PY 0.00000 0.00404 0.00000 0.05652 -0.01556 58 3PZ 0.00000 0.00000 0.00015 0.00000 0.00000 59 4XX 0.00000 -0.00114 0.00000 0.00400 -0.00135 60 4YY 0.00000 0.00195 0.00000 0.03148 -0.01280 61 4ZZ 0.00000 -0.00114 0.00000 0.00358 -0.00299 62 4XY -0.00065 0.00000 0.00000 0.00000 -0.00002 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00054 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -1.17160 -0.89003 -0.59454 -0.58892 -0.53803 1 1 Cl 1S 0.00015 0.07638 0.01487 0.00003 0.00000 2 2S -0.00065 -0.33531 -0.06962 -0.00015 0.00000 3 2PX -0.06422 0.00001 0.00038 -0.19443 0.00000 4 2PY -0.00014 0.00042 -0.19667 -0.00040 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.19876 6 3S 0.00133 0.74769 0.14616 0.00032 0.00000 7 3PX 0.14153 -0.00002 -0.00098 0.50239 0.00000 8 3PY 0.00030 -0.00636 0.50334 0.00101 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.51467 10 4S 0.00031 0.20841 0.12252 0.00025 0.00000 11 4PX 0.00439 0.00000 -0.00014 0.08297 0.00000 12 4PY 0.00002 0.01634 0.11407 0.00026 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.20911 14 5XX 0.00027 -0.01432 0.02337 0.00004 0.00000 15 5YY -0.00021 -0.00093 -0.05611 -0.00011 0.00000 16 5ZZ -0.00008 -0.01214 0.01069 0.00002 0.00000 17 5XY -0.00597 0.00000 0.00005 -0.02771 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03660 20 2 F 1S -0.16248 0.07773 0.00997 0.05141 0.00000 21 2S 0.35550 -0.16400 -0.01917 -0.11188 0.00000 22 2PX -0.04538 -0.07898 -0.04696 -0.29856 0.00000 23 2PY 0.00193 0.00587 0.09569 -0.00356 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.15262 25 3S 0.36572 -0.22779 -0.04113 -0.17161 0.00000 26 3PX -0.03589 -0.03810 -0.02702 -0.19533 0.00000 27 3PY 0.00165 0.00308 0.06197 -0.00861 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.10053 29 4XX 0.01861 0.00906 0.00356 0.02116 0.00000 30 4YY 0.00207 0.00145 0.00146 -0.00115 0.00000 31 4ZZ 0.00111 0.00236 0.00062 -0.00227 0.00000 32 4XY -0.00029 -0.00091 -0.00796 0.00140 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01019 34 4YZ 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0.00339 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 0.42388 57 3PY 0.00000 0.24809 58 3PZ 0.00000 0.00000 0.44850 59 4XX 0.00000 0.00000 0.00000 0.00032 60 4YY 0.00000 0.00000 0.00000 0.00004 0.00539 61 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00013 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 0.00018 62 4XY 0.00000 0.00161 63 4XZ 0.00000 0.00000 0.00004 64 4YZ 0.00000 0.00000 0.00000 0.00152 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.98700 4 2PY 1.98762 5 2PZ 1.99464 6 3S 1.61547 7 3PX 0.78892 8 3PY 0.81304 9 3PZ 1.52673 10 4S 0.38584 11 4PX 0.07836 12 4PY 0.18024 13 4PZ 0.48729 14 5XX 0.03850 15 5YY 0.03142 16 5ZZ -0.01418 17 5XY 0.03083 18 5XZ 0.01970 19 5YZ 0.01255 20 2 F 1S 1.99332 21 2S 0.95164 22 2PX 0.89396 23 2PY 1.15612 24 2PZ 1.20621 25 3S 1.00755 26 3PX 0.60467 27 3PY 0.75819 28 3PZ 0.77654 29 4XX 0.03401 30 4YY 0.00393 31 4ZZ 0.00225 32 4XY 0.00279 33 4XZ 0.00289 34 4YZ 0.00006 35 3 F 1S 1.99332 36 2S 0.95165 37 2PX 0.89397 38 2PY 1.15608 39 2PZ 1.20622 40 3S 1.00754 41 3PX 0.60467 42 3PY 0.75817 43 3PZ 0.77653 44 4XX 0.03401 45 4YY 0.00393 46 4ZZ 0.00225 47 4XY 0.00279 48 4XZ 0.00289 49 4YZ 0.00006 50 4 F 1S 1.99343 51 2S 0.97287 52 2PX 1.21669 53 2PY 0.78980 54 2PZ 1.23277 55 3S 0.97720 56 3PX 0.74205 57 3PY 0.52114 58 3PZ 0.75052 59 4XX 0.00572 60 4YY 0.04386 61 4ZZ 0.00525 62 4XY 0.00400 63 4XZ 0.00013 64 4YZ 0.00428 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778255 0.039202 0.039191 0.095416 2 F 0.039202 9.374429 0.001115 -0.020608 3 F 0.039191 0.001115 9.374367 -0.020576 4 F 0.095416 -0.020608 -0.020576 9.205469 Mulliken charges: 1 1 Cl 1.047936 2 F -0.394138 3 F -0.394097 4 F -0.259701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.047936 2 F -0.394138 3 F -0.394097 4 F -0.259701 Electronic spatial extent (au): = 318.7666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.8442 Z= 0.0000 Tot= 0.8442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8454 YY= -24.7922 ZZ= -25.4526 XY= 0.0012 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4820 YY= 2.5712 ZZ= 1.9108 XY= 0.0012 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -1.7147 ZZZ= 0.0000 XYY= 0.0010 XXY= -2.7144 XXZ= 0.0000 XZZ= -0.0001 YZZ= -1.2131 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.6679 YYYY= -72.2038 ZZZZ= -18.4468 XXXY= 0.0207 XXXZ= 0.0000 YYYX= 0.0188 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.7551 XXZZ= -34.7916 YYZZ= -15.9482 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0063 N-N= 1.919275036393D+02 E-N=-2.190479954127D+03 KE= 7.561127014168D+02 Symmetry A' KE= 6.901371376700D+02 Symmetry A" KE= 6.597556374678D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793131 136.910370 2 O -24.777956 37.085301 3 O -24.697000 37.084209 4 O -24.696965 37.083975 5 O -9.684419 21.571923 6 O -7.450253 20.540464 7 O -7.448207 20.546568 8 O -7.431622 20.575534 9 O -1.281277 3.487828 10 O -1.173782 3.850250 11 O -1.171603 3.746072 12 O -0.890032 4.003754 13 O -0.594543 2.994905 14 O -0.588923 3.014014 15 O -0.538030 2.572898 16 O -0.475337 3.094884 17 O -0.436617 3.208546 18 O -0.412692 3.175788 19 O -0.409061 3.145135 20 O -0.392023 3.395161 21 O -0.374461 3.483105 22 O -0.334561 3.485670 23 V -0.150975 3.927896 24 V -0.051708 4.419272 25 V 0.283962 1.865217 26 V 0.347636 2.481565 27 V 0.380996 2.431966 28 V 0.390781 2.034366 29 V 0.598337 3.038678 30 V 0.640438 2.837678 31 V 0.659932 2.819536 32 V 0.773717 2.854411 33 V 0.804478 3.280315 34 V 1.062627 3.377555 35 V 1.122401 4.019389 36 V 1.125732 4.183624 37 V 1.165830 3.787746 38 V 1.207872 4.416270 39 V 1.237065 4.400651 40 V 1.249081 4.361356 41 V 1.258228 4.580110 42 V 1.361888 4.414970 43 V 1.475061 3.216150 44 V 1.549114 3.282031 45 V 1.781435 2.794108 46 V 1.782660 2.995108 47 V 1.783589 2.900659 48 V 1.819746 2.904898 49 V 1.824085 3.354926 50 V 1.845146 2.817019 51 V 1.849020 2.821806 52 V 1.874602 2.917051 53 V 1.893541 3.109282 54 V 1.927248 3.159560 55 V 1.942486 3.117254 56 V 1.950307 3.247532 57 V 1.999257 3.366654 58 V 2.216433 5.168637 59 V 2.320108 5.616106 60 V 2.608262 5.196095 61 V 3.641402 10.744796 62 V 3.809754 11.114990 63 V 4.209942 12.140611 64 V 4.303887 14.257844 Total kinetic energy from orbitals= 7.561127014168D+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_toptimized Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75660 2 Cl 1 S Cor( 2S) 1.99998 -10.65234 3 Cl 1 S Val( 3S) 1.89523 -0.93759 4 Cl 1 S Ryd( 4S) 0.01299 0.38913 5 Cl 1 S Ryd( 5S) 0.00001 4.15170 6 Cl 1 px Cor( 2p) 1.99998 -7.44711 7 Cl 1 px Val( 3p) 0.84413 -0.34279 8 Cl 1 px Ryd( 4p) 0.00512 0.50410 9 Cl 1 py Cor( 2p) 1.99998 -7.44575 10 Cl 1 py Val( 3p) 0.95367 -0.38558 11 Cl 1 py Ryd( 4p) 0.00753 0.41616 12 Cl 1 pz Cor( 2p) 2.00000 -7.43014 13 Cl 1 pz Val( 3p) 1.99694 -0.44417 14 Cl 1 pz Ryd( 4p) 0.00245 0.38484 15 Cl 1 dxy Ryd( 3d) 0.01165 0.71659 16 Cl 1 dxz Ryd( 3d) 0.00688 0.72595 17 Cl 1 dyz Ryd( 3d) 0.00395 0.71787 18 Cl 1 dx2y2 Ryd( 3d) 0.02711 0.85352 19 Cl 1 dz2 Ryd( 3d) 0.00801 0.78727 20 F 2 S Cor( 1S) 1.99999 -24.56094 21 F 2 S Val( 2S) 1.96183 -1.23799 22 F 2 S Ryd( 3S) 0.00059 1.58191 23 F 2 S Ryd( 4S) 0.00002 3.65384 24 F 2 px Val( 2p) 1.55651 -0.39993 25 F 2 px Ryd( 3p) 0.00018 1.61200 26 F 2 py Val( 2p) 1.93515 -0.39809 27 F 2 py Ryd( 3p) 0.00018 1.25900 28 F 2 pz Val( 2p) 1.99537 -0.39943 29 F 2 pz Ryd( 3p) 0.00009 1.23000 30 F 2 dxy Ryd( 3d) 0.00124 1.87298 31 F 2 dxz Ryd( 3d) 0.00113 1.86349 32 F 2 dyz Ryd( 3d) 0.00001 1.84065 33 F 2 dx2y2 Ryd( 3d) 0.00152 2.06212 34 F 2 dz2 Ryd( 3d) 0.00050 1.92532 35 F 3 S Cor( 1S) 1.99999 -24.56098 36 F 3 S Val( 2S) 1.96184 -1.23801 37 F 3 S Ryd( 3S) 0.00059 1.58191 38 F 3 S Ryd( 4S) 0.00002 3.65379 39 F 3 px Val( 2p) 1.55652 -0.39996 40 F 3 px Ryd( 3p) 0.00018 1.61198 41 F 3 py Val( 2p) 1.93510 -0.39812 42 F 3 py Ryd( 3p) 0.00018 1.25889 43 F 3 pz Val( 2p) 1.99537 -0.39945 44 F 3 pz Ryd( 3p) 0.00009 1.22998 45 F 3 dxy Ryd( 3d) 0.00124 1.87288 46 F 3 dxz Ryd( 3d) 0.00113 1.86347 47 F 3 dyz Ryd( 3d) 0.00001 1.84062 48 F 3 dx2y2 Ryd( 3d) 0.00152 2.06213 49 F 3 dz2 Ryd( 3d) 0.00050 1.92526 50 F 4 S Cor( 1S) 1.99998 -24.62881 51 F 4 S Val( 2S) 1.95253 -1.31261 52 F 4 S Ryd( 3S) 0.00024 1.66193 53 F 4 S Ryd( 4S) 0.00001 3.43065 54 F 4 px Val( 2p) 1.97099 -0.46329 55 F 4 px Ryd( 3p) 0.00063 1.25224 56 F 4 py Val( 2p) 1.39044 -0.46642 57 F 4 py Ryd( 3p) 0.00012 1.56695 58 F 4 pz Val( 2p) 1.99490 -0.46578 59 F 4 pz Ryd( 3p) 0.00005 1.19203 60 F 4 dxy Ryd( 3d) 0.00174 1.84444 61 F 4 dxz Ryd( 3d) 0.00003 1.78884 62 F 4 dyz Ryd( 3d) 0.00161 1.82724 63 F 4 dx2y2 Ryd( 3d) 0.00199 2.07625 64 F 4 dz2 Ryd( 3d) 0.00058 1.90484 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22440 9.99993 5.68997 0.08569 15.77560 F 2 -0.45430 1.99999 7.44886 0.00544 9.45430 F 3 -0.45426 1.99999 7.44882 0.00544 9.45426 F 4 -0.31584 1.99998 7.30886 0.00700 9.31584 ======================================================================= * Total * 0.00000 15.99990 27.89652 0.10358 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89652 ( 99.6304% of 28) Natural Minimal Basis 43.89642 ( 99.7646% of 44) Natural Rydberg Basis 0.10358 ( 0.2354% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 3.79)4S( 0.01)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.96)2p( 5.49) F 3 [core]2S( 1.96)2p( 5.49) F 4 [core]2S( 1.95)2p( 5.36)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 43.45071 0.54929 8 3 0 11 2 3 0.14 2(2) 1.90 43.45071 0.54929 8 3 0 11 2 3 0.14 3(1) 1.80 43.45071 0.54929 8 3 0 11 0 3 0.14 4(2) 1.80 43.45071 0.54929 8 3 0 11 0 3 0.14 5(1) 1.70 43.45071 0.54929 8 3 0 11 0 3 0.14 6(2) 1.70 43.45071 0.54929 8 3 0 11 0 3 0.14 7(1) 1.60 43.45071 0.54929 8 3 0 11 0 3 0.14 8(2) 1.60 43.45071 0.54929 8 3 0 11 0 3 0.14 9(1) 1.50 42.87262 1.12738 8 1 0 13 0 2 0.65 10(2) 1.50 42.87262 1.12738 8 1 0 13 0 2 0.65 11(1) 1.90 43.45071 0.54929 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.45081 ( 98.039% of 28) ================== ============================ Total Lewis 43.45071 ( 98.752% of 44) ----------------------------------------------------- Valence non-Lewis 0.51270 ( 1.165% of 44) Rydberg non-Lewis 0.03659 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54929 ( 1.248% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85732) BD ( 1)Cl 1 - F 2 ( 20.02%) 0.4474*Cl 1 s( 6.82%)p 8.80( 60.03%)d 4.86( 33.15%) 0.0000 0.0000 -0.1048 0.2392 -0.0018 0.0000 -0.7052 0.0480 0.0000 0.2665 0.1722 0.0000 0.0000 0.0000 0.0190 0.0000 0.0000 -0.5429 0.1907 ( 79.98%) 0.8943* F 2 s( 7.54%)p12.25( 92.33%)d 0.02( 0.13%) 0.0000 -0.2744 -0.0089 0.0014 0.9603 0.0036 0.0342 -0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0315 0.0180 2. (1.85729) BD ( 1)Cl 1 - F 3 ( 20.02%) 0.4474*Cl 1 s( 6.82%)p 8.80( 60.03%)d 4.86( 33.15%) 0.0000 0.0000 0.1048 -0.2392 0.0018 0.0000 -0.7052 0.0480 0.0000 -0.2664 -0.1722 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 0.5429 -0.1907 ( 79.98%) 0.8943* F 3 s( 7.54%)p12.25( 92.33%)d 0.02( 0.13%) 0.0000 0.2744 0.0089 -0.0014 0.9602 0.0036 -0.0349 0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 3. (1.90708) BD ( 1)Cl 1 - F 4 ( 31.92%) 0.5649*Cl 1 s( 6.97%)p11.20( 78.01%)d 2.16( 15.03%) 0.0000 0.0000 0.2594 0.0489 -0.0011 0.0000 -0.0001 0.0000 0.0000 -0.8680 0.1634 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.3839 0.0536 ( 68.08%) 0.8251* F 4 s( 7.12%)p13.03( 92.70%)d 0.03( 0.19%) 0.0000 0.2668 0.0016 -0.0017 -0.0002 0.0000 0.9628 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0212 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. (1.99998) 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. (1.99998) 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. (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. (1.99998) 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. (1.99930) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0325 0.0000 0.0000 -0.0110 0.0000 0.0000 13. (1.99924) LP ( 2)Cl 1 s( 90.96%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.2990 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0169 14. (1.99936) LP ( 1) F 2 s( 90.42%)p 0.11( 9.58%)d 0.00( 0.00%) 0.0000 0.9509 -0.0021 0.0002 0.2767 -0.0037 -0.1386 0.0003 0.0000 0.0000 0.0035 0.0000 0.0000 0.0006 -0.0010 15. (1.99632) 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 -0.0012 0.0000 -0.0218 0.0011 0.0000 0.0000 16. (1.93556) LP ( 3) F 2 s( 2.04%)p48.06( 97.91%)d 0.03( 0.06%) 0.0000 0.1427 -0.0008 -0.0004 0.0055 0.0005 0.9895 -0.0012 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0013 -0.0016 17. (1.99936) LP ( 1) F 3 s( 90.42%)p 0.11( 9.58%)d 0.00( 0.00%) 0.0000 0.9509 -0.0021 0.0002 -0.2768 0.0037 -0.1386 0.0003 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0006 -0.0010 18. (1.99632) 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 -0.0012 0.0000 0.0218 0.0011 0.0000 0.0000 19. (1.93553) LP ( 3) F 3 s( 2.04%)p47.96( 97.90%)d 0.03( 0.06%) 0.0000 0.1429 -0.0008 -0.0004 -0.0048 -0.0005 0.9894 -0.0012 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0012 -0.0016 20. (1.99938) LP ( 1) F 4 s( 92.87%)p 0.08( 7.13%)d 0.00( 0.00%) 0.0000 0.9637 -0.0008 0.0003 -0.0001 0.0000 -0.2671 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0010 21. (1.99623) LP ( 2) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0005 0.0000 0.0000 0.0258 0.0000 0.0000 22. (1.97250) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0002 0.0000 0.0000 0.9996 -0.0017 0.0001 0.0000 0.0000 0.0000 0.0276 0.0000 0.0000 0.0000 0.0000 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.61%)d60.92( 98.38%) 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0348 0.1222 0.0000 -0.0002 -0.0011 0.0000 0.0000 0.0000 0.9919 0.0000 0.0000 0.0005 0.0007 24. (0.00809) RY*( 2)Cl 1 s( 21.45%)p 2.30( 49.42%)d 1.36( 29.14%) 0.0000 0.0000 0.0331 0.4619 0.0010 0.0000 -0.0001 -0.0004 0.0000 -0.1102 -0.6943 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.1086 0.5287 25. (0.00688) 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 1.0000 -0.0005 0.0000 0.0000 26. (0.00374) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0925 0.0000 0.0005 0.9957 0.0000 0.0000 27. (0.00168) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.46%)d 0.02( 1.54%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0641 0.9902 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.1243 0.0000 0.0000 0.0000 0.0001 28. (0.00045) RY*( 6)Cl 1 s( 17.53%)p 0.79( 13.82%)d 3.92( 68.65%) 0.0000 0.0000 0.0092 0.4073 0.0966 0.0000 0.0000 -0.0001 0.0000 0.0034 -0.3718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2195 -0.7989 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.15%)d 0.01( 0.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9952 0.0000 0.0000 -0.0922 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.08%)p 0.59( 29.66%)d 0.40( 20.26%) 0.0000 0.0000 0.0094 0.7043 0.0682 0.0000 0.0000 0.0001 0.0000 -0.0552 0.5418 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.4500 -0.0086 31. (0.00000) RY*( 9)Cl 1 s( 99.37%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00063) RY*( 1) F 2 s( 66.78%)p 0.24( 16.25%)d 0.25( 16.97%) 0.0000 0.0013 0.8168 0.0244 -0.0023 -0.3930 0.0071 -0.0895 0.0000 0.0000 0.2764 0.0000 0.0000 -0.2784 0.1255 33. (0.00021) RY*( 2) F 2 s( 4.09%)p19.47( 79.57%)d 4.00( 16.34%) 0.0000 -0.0018 0.1339 0.1514 0.0045 -0.2106 -0.0067 0.8668 0.0000 0.0000 -0.3581 0.0000 0.0000 0.1299 0.1354 34. (0.00020) RY*( 3) F 2 s( 0.00%)p 1.00( 14.31%)d 5.99( 85.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.3777 0.0000 0.9216 -0.0869 0.0000 0.0000 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 84.11%)d 0.19( 15.89%) 36. (0.00004) RY*( 5) F 2 s( 8.69%)p 4.11( 35.76%)d 6.39( 55.54%) 37. (0.00004) RY*( 6) F 2 s( 7.27%)p 1.03( 7.50%)d11.73( 85.23%) 38. (0.00002) RY*( 7) F 2 s( 66.25%)p 0.05( 3.43%)d 0.46( 30.32%) 39. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 1.63%)d60.52( 98.37%) 40. (0.00000) RY*( 9) F 2 s( 42.98%)p 1.24( 53.39%)d 0.08( 3.63%) 41. (0.00000) RY*(10) F 2 s( 3.95%)p 1.08( 4.28%)d23.23( 91.77%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.26%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0244 0.0023 0.3930 0.0071 -0.0897 0.0000 0.0000 -0.2762 0.0000 0.0000 -0.2786 0.1255 43. (0.00021) RY*( 2) F 3 s( 4.09%)p19.42( 79.53%)d 4.00( 16.37%) 0.0000 -0.0018 0.1340 0.1516 -0.0045 0.2108 -0.0068 0.8665 0.0000 0.0000 0.3585 0.0000 0.0000 0.1299 0.1355 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.28%)d 6.00( 85.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3773 0.0000 0.9218 0.0864 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.15%)d 0.19( 15.85%) 46. (0.00004) RY*( 5) F 3 s( 8.72%)p 4.10( 35.73%)d 6.37( 55.55%) 47. (0.00004) RY*( 6) F 3 s( 7.29%)p 1.03( 7.53%)d11.68( 85.18%) 48. (0.00002) RY*( 7) F 3 s( 66.20%)p 0.05( 3.43%)d 0.46( 30.37%) 49. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 1.62%)d60.88( 98.38%) 50. (0.00000) RY*( 9) F 3 s( 42.97%)p 1.24( 53.43%)d 0.08( 3.60%) 51. (0.00000) RY*(10) F 3 s( 3.95%)p 1.08( 4.28%)d23.24( 91.77%) 52. (0.00077) RY*( 1) F 4 s( 0.00%)p 1.00( 78.01%)d 0.28( 21.99%) 0.0000 0.0000 0.0007 0.0000 -0.0115 0.8831 0.0000 0.0002 0.0000 0.0000 0.4690 0.0000 0.0000 0.0001 0.0001 53. (0.00034) RY*( 2) F 4 s( 66.47%)p 0.41( 27.35%)d 0.09( 6.18%) 0.0000 -0.0013 0.8142 0.0418 0.0000 -0.0005 -0.0018 0.5230 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.1260 0.2142 54. (0.00032) RY*( 3) F 4 s( 0.00%)p 1.00( 13.52%)d 6.39( 86.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0238 -0.3670 0.0000 -0.0001 0.9299 0.0000 0.0000 55. (0.00008) RY*( 4) F 4 s( 0.00%)p 1.00( 22.07%)d 3.53( 77.93%) 56. (0.00003) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 57. (0.00004) RY*( 6) F 4 s( 5.71%)p 0.16( 0.92%)d16.35( 93.37%) 58. (0.00002) RY*( 7) F 4 s( 11.10%)p 1.25( 13.84%)d 6.77( 75.06%) 59. (0.00000) RY*( 8) F 4 s( 0.00%)p 1.00( 86.54%)d 0.16( 13.46%) 60. (0.00000) RY*( 9) F 4 s( 85.22%)p 0.00( 0.39%)d 0.17( 14.39%) 61. (0.00000) RY*(10) F 4 s( 31.52%)p 1.83( 57.66%)d 0.34( 10.81%) 62. (0.18159) BD*( 1)Cl 1 - F 2 ( 79.98%) 0.8943*Cl 1 s( 6.82%)p 8.80( 60.03%)d 4.86( 33.15%) 0.0000 0.0000 -0.1048 0.2392 -0.0018 0.0000 -0.7052 0.0480 0.0000 0.2665 0.1722 0.0000 0.0000 0.0000 0.0190 0.0000 0.0000 -0.5429 0.1907 ( 20.02%) -0.4474* F 2 s( 7.54%)p12.25( 92.33%)d 0.02( 0.13%) 0.0000 -0.2744 -0.0089 0.0014 0.9603 0.0036 0.0342 -0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0315 0.0180 63. (0.18160) BD*( 1)Cl 1 - F 3 ( 79.98%) 0.8943*Cl 1 s( 6.82%)p 8.80( 60.03%)d 4.86( 33.15%) 0.0000 0.0000 0.1048 -0.2392 0.0018 0.0000 -0.7052 0.0480 0.0000 -0.2664 -0.1722 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 0.5429 -0.1907 ( 20.02%) -0.4474* F 3 s( 7.54%)p12.25( 92.33%)d 0.02( 0.13%) 0.0000 0.2744 0.0089 -0.0014 0.9602 0.0036 -0.0349 0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 64. (0.14950) BD*( 1)Cl 1 - F 4 ( 68.08%) 0.8251*Cl 1 s( 6.97%)p11.20( 78.01%)d 2.16( 15.03%) 0.0000 0.0000 0.2594 0.0489 -0.0011 0.0000 -0.0001 0.0000 0.0000 -0.8680 0.1634 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.3839 0.0536 ( 31.92%) -0.5649* F 4 s( 7.12%)p13.03( 92.70%)d 0.03( 0.19%) 0.0000 0.2668 0.0016 -0.0017 -0.0002 0.0000 0.9628 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0212 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 90.0 357.1 90.0 146.3 149.2 90.0 181.9 4.9 2. BD ( 1)Cl 1 - F 3 90.0 182.9 90.0 33.7 149.2 90.0 358.0 4.9 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 89.7 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 90.3 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 357.1 90.0 146.3 149.2 90.0 181.9 4.9 63. BD*( 1)Cl 1 - F 3 90.0 182.9 90.0 33.7 149.2 90.0 358.0 4.9 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 2.97 1.09 0.053 1. BD ( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 0.67 2.73 0.040 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 6.84 0.73 0.064 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 86.49 0.73 0.227 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 32.28 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.09 0.053 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 0.67 2.73 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 86.50 0.73 0.227 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.85 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 32.28 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.33 1.25 0.049 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 45.06 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 45.06 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 3.22 0.73 0.044 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.47 24.72 0.178 10. CR ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.47 24.72 0.178 13. LP ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 1.06 0.90 0.029 14. LP ( 1) F 2 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 5.42 1.31 0.079 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.35 1.13 0.046 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.40 1.12 0.047 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.39 0.58 0.034 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 4.10 0.41 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 5.42 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.35 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.40 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 2.39 0.58 0.034 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 4.10 0.41 0.038 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 1.24 1.40 0.039 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.24 1.40 0.039 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 2.76 1.18 0.051 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.41 1.17 0.048 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 2.69 0.63 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.68 0.63 0.038 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 0.69 0.26 0.039 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 1.06 2.00 0.136 62. BD*( 1)Cl 1 - F 2 / 42. RY*( 1) F 3 0.74 1.52 0.099 62. BD*( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 0.53 2.00 0.097 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 32. RY*( 1) F 2 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 0.53 2.00 0.096 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.06 2.00 0.136 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 2.21 0.43 0.098 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.15 0.52 0.109 64. BD*( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 48.84 0.17 0.198 64. BD*( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 48.86 0.17 0.198 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.85732 -0.57043 63(g),64(g),62(g),30(g) 47(v) 2. BD ( 1)Cl 1 - F 3 1.85729 -0.57042 62(g),64(g),63(g),30(g) 37(v) 3. BD ( 1)Cl 1 - F 4 1.90708 -0.73217 63(g),62(g),64(g),30(g) 4. CR ( 1)Cl 1 2.00000 -100.75660 5. CR ( 2)Cl 1 1.99998 -10.65232 6. CR ( 3)Cl 1 1.99998 -7.44711 7. CR ( 4)Cl 1 1.99998 -7.44575 8. CR ( 5)Cl 1 2.00000 -7.43013 9. CR ( 1) F 2 1.99999 -24.56098 63(v) 10. CR ( 1) F 3 1.99999 -24.56102 62(v) 11. CR ( 1) F 4 1.99998 -24.62882 62(v),63(v) 12. LP ( 1)Cl 1 1.99930 -0.44531 13. LP ( 2)Cl 1 1.99924 -0.90475 64(g) 14. LP ( 1) F 2 1.99936 -1.14683 63(v),27(v) 15. LP ( 2) F 2 1.99632 -0.40026 25(v) 16. LP ( 3) F 2 1.93556 -0.41622 64(v),63(v),23(v) 17. LP ( 1) F 3 1.99936 -1.14682 62(v),27(v) 18. LP ( 2) F 3 1.99632 -0.40029 25(v) 19. LP ( 3) F 3 1.93553 -0.41629 64(v),62(v),23(v) 20. LP ( 1) F 4 1.99938 -1.23965 62(v),63(v) 21. LP ( 2) F 4 1.99623 -0.46692 26(v) 22. LP ( 3) F 4 1.97250 -0.46445 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70237 24. RY*( 2)Cl 1 0.00809 0.42672 25. RY*( 3)Cl 1 0.00688 0.72595 26. RY*( 4)Cl 1 0.00374 0.71008 27. RY*( 5)Cl 1 0.00168 0.51655 28. RY*( 6)Cl 1 0.00045 0.83123 29. RY*( 7)Cl 1 0.00030 0.39377 30. RY*( 8)Cl 1 0.00015 0.51519 31. RY*( 9)Cl 1 0.00000 4.12459 32. RY*( 1) F 2 0.00063 1.68634 33. RY*( 2) F 2 0.00021 1.48730 34. RY*( 3) F 2 0.00020 1.74534 35. RY*( 4) F 2 0.00007 1.35891 36. RY*( 5) F 2 0.00004 1.70916 37. RY*( 6) F 2 0.00004 2.16326 38. RY*( 7) F 2 0.00002 2.53854 39. RY*( 8) F 2 0.00001 1.83072 40. RY*( 9) F 2 0.00000 2.50557 41. RY*( 10) F 2 0.00000 1.87871 42. RY*( 1) F 3 0.00063 1.68635 43. RY*( 2) F 3 0.00021 1.48744 44. RY*( 3) F 3 0.00020 1.74555 45. RY*( 4) F 3 0.00007 1.35860 46. RY*( 5) F 3 0.00004 1.70940 47. RY*( 6) F 3 0.00004 2.16346 48. RY*( 7) F 3 0.00002 2.53767 49. RY*( 8) F 3 0.00001 1.83075 50. RY*( 9) F 3 0.00000 2.50564 51. RY*( 10) F 3 0.00000 1.87860 52. RY*( 1) F 4 0.00077 1.45616 53. RY*( 2) F 4 0.00034 1.86095 54. RY*( 3) F 4 0.00032 1.70307 55. RY*( 4) F 4 0.00008 1.64168 56. RY*( 5) F 4 0.00003 1.78884 57. RY*( 6) F 4 0.00004 1.99995 58. RY*( 7) F 4 0.00002 1.87186 59. RY*( 8) F 4 0.00000 1.31734 60. RY*( 9) F 4 0.00000 3.30097 61. RY*( 10) F 4 0.00000 1.60785 62. BD*( 1)Cl 1 - F 2 0.18159 0.16339 63(g),64(g),30(g),37(g) 42(v),24(g),47(v) 63. BD*( 1)Cl 1 - F 3 0.18160 0.16339 62(g),64(g),30(g),47(g) 32(v),24(g),37(v) 64. BD*( 1)Cl 1 - F 4 0.14950 -0.00280 63(g),62(g),30(g),24(g) ------------------------------- Total Lewis 43.45071 ( 98.7516%) Valence non-Lewis 0.51270 ( 1.1652%) Rydberg non-Lewis 0.03659 ( 0.0832%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|GM1616|09- Mar-2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty integral=grid=ultrafine||clf3_toptimized||0,1|Cl,-2.0643903203,-0.6 349403871,0.|F,-1.9769136805,1.0909042043,0.|F,-1.9769160269,-2.360795 7588,0.|F,-0.4122260723,-0.6345472284,0.||Version=EM64W-G09RevD.01|Sta te=1-A'|HF=-759.4653163|RMSD=2.378e-009|RMSF=1.703e-004|Dipole=-0.3321 275,-0.0001922,0.|Quadrupole=1.9116426,-3.3322534,1.4206109,0.0001727, 0.,0.|PG=CS [SG(Cl1F3)]||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 10:05:56 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\chem lab\IMM2\1st year lab\gm1616_clf3_op_pop3.chk" --------------- clf3_toptimized --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-2.0643903203,-0.6349403871,0. F,0,-1.9769136805,1.0909042043,0. F,0,-1.9769160269,-2.3607957588,0. F,0,-0.4122260723,-0.6345472284,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7281 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7281 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6522 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 174.1968 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.0847 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 87.1121 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 -2.064390 -0.634940 0.000000 2 9 0 -1.976914 1.090904 0.000000 3 9 0 -1.976916 -2.360796 0.000000 4 9 0 -0.412226 -0.634547 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728060 0.000000 3 F 1.728071 3.451700 0.000000 4 F 1.652164 2.329255 2.329847 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.373728 0.000000 2 9 0 1.725826 0.285890 0.000000 3 9 0 -1.725874 0.286615 0.000000 4 9 0 0.000047 -1.278436 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9427168 4.4654373 3.3199896 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9275036393 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 9.85D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\chem lab\IMM2\1st year lab\gm1616_clf3_op_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. 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) = -759.465316345 A.U. after 1 cycles NFock= 1 Conv=0.97D-09 -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=3312042. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 6.16D-15 6.67D-09 XBig12= 4.91D+01 5.28D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.16D-15 6.67D-09 XBig12= 1.16D+01 1.10D+00. 12 vectors produced by pass 2 Test12= 6.16D-15 6.67D-09 XBig12= 1.51D-01 1.21D-01. 12 vectors produced by pass 3 Test12= 6.16D-15 6.67D-09 XBig12= 2.01D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 6.16D-15 6.67D-09 XBig12= 9.64D-06 8.56D-04. 12 vectors produced by pass 5 Test12= 6.16D-15 6.67D-09 XBig12= 1.37D-08 3.10D-05. 6 vectors produced by pass 6 Test12= 6.16D-15 6.67D-09 XBig12= 2.04D-11 1.34D-06. 2 vectors produced by pass 7 Test12= 6.16D-15 6.67D-09 XBig12= 1.20D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 20.74 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') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79313 -24.77796 -24.69700 -24.69696 -9.68442 Alpha occ. eigenvalues -- -7.45025 -7.44821 -7.43162 -1.28128 -1.17378 Alpha occ. eigenvalues -- -1.17160 -0.89003 -0.59454 -0.58892 -0.53803 Alpha occ. eigenvalues -- -0.47534 -0.43662 -0.41269 -0.40906 -0.39202 Alpha occ. eigenvalues -- -0.37446 -0.33456 Alpha virt. eigenvalues -- -0.15098 -0.05171 0.28396 0.34764 0.38100 Alpha virt. eigenvalues -- 0.39078 0.59834 0.64044 0.65993 0.77372 Alpha virt. eigenvalues -- 0.80448 1.06263 1.12240 1.12573 1.16583 Alpha virt. eigenvalues -- 1.20787 1.23706 1.24908 1.25823 1.36189 Alpha virt. eigenvalues -- 1.47506 1.54911 1.78144 1.78266 1.78359 Alpha virt. eigenvalues -- 1.81975 1.82409 1.84515 1.84902 1.87460 Alpha virt. eigenvalues -- 1.89354 1.92725 1.94249 1.95031 1.99926 Alpha virt. eigenvalues -- 2.21643 2.32011 2.60826 3.64140 3.80975 Alpha virt. eigenvalues -- 4.20994 4.30389 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79313 -24.77796 -24.69700 -24.69696 -9.68442 1 1 Cl 1S 0.99601 0.00000 -0.00001 -0.00001 -0.28480 2 2S 0.01514 0.00003 0.00003 0.00003 1.02278 3 2PX 0.00000 0.00000 0.00007 -0.00008 0.00000 4 2PY -0.00008 0.00011 0.00001 0.00001 -0.01150 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02099 -0.00052 -0.00056 -0.00053 0.06931 7 3PX 0.00000 0.00000 -0.00013 0.00014 0.00000 8 3PY 0.00001 -0.00028 -0.00003 -0.00003 -0.00169 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00149 -0.00067 -0.00043 -0.00041 -0.01071 11 4PX 0.00000 0.00000 0.00104 -0.00110 0.00000 12 4PY 0.00002 0.00046 0.00000 0.00000 0.00045 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00757 0.00020 0.00060 0.00057 -0.01403 15 5YY 0.00758 0.00067 0.00019 0.00018 -0.01445 16 5ZZ 0.00757 0.00020 0.00016 0.00015 -0.01602 17 5XY 0.00000 0.00000 0.00002 -0.00002 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 0.00001 0.02754 0.99260 -0.00008 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0.00000 -0.00001 0.00003 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00001 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 36 37 38 39 40 36 2S 0.55166 37 2PX 0.00000 0.63634 38 2PY 0.00000 0.00000 0.84671 39 2PZ 0.00000 0.00000 0.00000 0.88671 40 3S 0.45236 0.00000 0.00000 0.00000 0.66096 41 3PX 0.00000 0.22864 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.30312 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.32098 0.00000 44 4XX 0.00780 0.00000 0.00000 0.00000 0.00962 45 4YY 0.00137 0.00000 0.00000 0.00000 0.00128 46 4ZZ 0.00083 0.00000 0.00000 0.00000 0.00040 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00003 52 2PX 0.00000 0.00000 0.00000 0.00000 -0.00012 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00003 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00002 -0.00009 -0.00027 0.00000 0.00071 56 3PX -0.00019 -0.00048 -0.00006 0.00000 -0.00100 57 3PY -0.00004 -0.00069 -0.00076 0.00000 0.00055 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 60 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00004 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4XY 0.00000 0.00000 0.00001 0.00000 -0.00003 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.33197 42 3PY 0.00000 0.43576 43 3PZ 0.00000 0.00000 0.46616 44 4XX 0.00000 0.00000 0.00000 0.00420 45 4YY 0.00000 0.00000 0.00000 0.00005 0.00036 46 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00010 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 51 2S -0.00009 -0.00020 0.00000 0.00000 0.00000 52 2PX -0.00060 -0.00021 0.00000 -0.00001 0.00000 53 2PY -0.00066 -0.00062 0.00000 -0.00001 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00087 -0.00293 0.00000 -0.00009 0.00000 56 3PX -0.00361 0.00111 0.00000 -0.00027 0.00006 57 3PY -0.00479 -0.00478 0.00000 -0.00022 -0.00002 58 3PZ 0.00000 0.00000 0.00007 0.00000 0.00000 59 4XX 0.00011 0.00021 0.00000 0.00000 0.00000 60 4YY -0.00016 -0.00019 0.00000 0.00000 0.00000 61 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 62 4XY 0.00009 0.00029 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00033 47 4XY 0.00000 0.00114 48 4XZ 0.00000 0.00000 0.00108 49 4YZ 0.00000 0.00000 0.00000 0.00002 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08776 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05336 52 2PX 0.00000 0.00001 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 -0.00001 -0.00007 0.00000 0.00000 -0.04063 56 3PX -0.00005 0.00029 0.00000 0.00000 0.00000 57 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 -0.00001 0.00003 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00041 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00061 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 62 4XY 0.00000 0.00001 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 0.57385 52 2PX 0.00000 0.90473 53 2PY 0.00000 0.00000 0.55404 54 2PZ 0.00000 0.00000 0.00000 0.91605 55 3S 0.45289 0.00000 0.00000 0.00000 0.63390 56 3PX 0.00000 0.30840 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.18430 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.32004 0.00000 59 4XX 0.00177 0.00000 0.00000 0.00000 0.00238 60 4YY 0.01045 0.00000 0.00000 0.00000 0.01236 61 4ZZ 0.00205 0.00000 0.00000 0.00000 0.00339 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 0.42388 57 3PY 0.00000 0.24809 58 3PZ 0.00000 0.00000 0.44850 59 4XX 0.00000 0.00000 0.00000 0.00032 60 4YY 0.00000 0.00000 0.00000 0.00004 0.00539 61 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00013 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 0.00018 62 4XY 0.00000 0.00161 63 4XZ 0.00000 0.00000 0.00004 64 4YZ 0.00000 0.00000 0.00000 0.00152 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.98700 4 2PY 1.98762 5 2PZ 1.99464 6 3S 1.61547 7 3PX 0.78892 8 3PY 0.81304 9 3PZ 1.52673 10 4S 0.38584 11 4PX 0.07836 12 4PY 0.18024 13 4PZ 0.48729 14 5XX 0.03850 15 5YY 0.03142 16 5ZZ -0.01418 17 5XY 0.03083 18 5XZ 0.01970 19 5YZ 0.01255 20 2 F 1S 1.99332 21 2S 0.95164 22 2PX 0.89396 23 2PY 1.15612 24 2PZ 1.20621 25 3S 1.00755 26 3PX 0.60467 27 3PY 0.75819 28 3PZ 0.77654 29 4XX 0.03401 30 4YY 0.00393 31 4ZZ 0.00225 32 4XY 0.00279 33 4XZ 0.00289 34 4YZ 0.00006 35 3 F 1S 1.99332 36 2S 0.95165 37 2PX 0.89397 38 2PY 1.15608 39 2PZ 1.20622 40 3S 1.00754 41 3PX 0.60467 42 3PY 0.75817 43 3PZ 0.77653 44 4XX 0.03401 45 4YY 0.00393 46 4ZZ 0.00225 47 4XY 0.00279 48 4XZ 0.00289 49 4YZ 0.00006 50 4 F 1S 1.99343 51 2S 0.97287 52 2PX 1.21669 53 2PY 0.78980 54 2PZ 1.23277 55 3S 0.97720 56 3PX 0.74205 57 3PY 0.52114 58 3PZ 0.75052 59 4XX 0.00572 60 4YY 0.04386 61 4ZZ 0.00525 62 4XY 0.00400 63 4XZ 0.00013 64 4YZ 0.00428 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778255 0.039202 0.039191 0.095416 2 F 0.039202 9.374429 0.001115 -0.020608 3 F 0.039191 0.001115 9.374367 -0.020576 4 F 0.095416 -0.020608 -0.020576 9.205469 Mulliken charges: 1 1 Cl 1.047936 2 F -0.394138 3 F -0.394097 4 F -0.259701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.047936 2 F -0.394138 3 F -0.394097 4 F -0.259701 APT charges: 1 1 Cl 1.481713 2 F -0.594612 3 F -0.594640 4 F -0.292461 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.481713 2 F -0.594612 3 F -0.594640 4 F -0.292461 Electronic spatial extent (au): = 318.7666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.8442 Z= 0.0000 Tot= 0.8442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8454 YY= -24.7922 ZZ= -25.4526 XY= 0.0012 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4820 YY= 2.5712 ZZ= 1.9108 XY= 0.0012 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -1.7147 ZZZ= 0.0000 XYY= 0.0010 XXY= -2.7144 XXZ= 0.0000 XZZ= -0.0001 YZZ= -1.2131 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.6679 YYYY= -72.2038 ZZZZ= -18.4468 XXXY= 0.0207 XXXZ= 0.0000 YYYX= 0.0188 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.7551 XXZZ= -34.7916 YYZZ= -15.9482 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0063 N-N= 1.919275036393D+02 E-N=-2.190479955137D+03 KE= 7.561127017930D+02 Symmetry A' KE= 6.901371379226D+02 Symmetry A" KE= 6.597556387039D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793131 136.910370 2 O -24.777956 37.085301 3 O -24.697000 37.084209 4 O -24.696965 37.083975 5 O -9.684419 21.571923 6 O -7.450253 20.540464 7 O -7.448207 20.546568 8 O -7.431622 20.575534 9 O -1.281277 3.487828 10 O -1.173782 3.850250 11 O -1.171603 3.746072 12 O -0.890032 4.003754 13 O -0.594543 2.994905 14 O -0.588923 3.014014 15 O -0.538030 2.572898 16 O -0.475337 3.094884 17 O -0.436617 3.208546 18 O -0.412692 3.175788 19 O -0.409061 3.145135 20 O -0.392023 3.395161 21 O -0.374461 3.483105 22 O -0.334561 3.485670 23 V -0.150976 3.927896 24 V -0.051708 4.419272 25 V 0.283962 1.865217 26 V 0.347636 2.481565 27 V 0.380996 2.431966 28 V 0.390781 2.034366 29 V 0.598337 3.038678 30 V 0.640438 2.837678 31 V 0.659932 2.819536 32 V 0.773717 2.854411 33 V 0.804478 3.280315 34 V 1.062627 3.377555 35 V 1.122401 4.019388 36 V 1.125732 4.183624 37 V 1.165830 3.787746 38 V 1.207872 4.416270 39 V 1.237065 4.400651 40 V 1.249081 4.361356 41 V 1.258228 4.580110 42 V 1.361888 4.414970 43 V 1.475061 3.216150 44 V 1.549114 3.282031 45 V 1.781435 2.794108 46 V 1.782660 2.995108 47 V 1.783589 2.900659 48 V 1.819746 2.904898 49 V 1.824085 3.354926 50 V 1.845146 2.817019 51 V 1.849020 2.821806 52 V 1.874602 2.917051 53 V 1.893541 3.109282 54 V 1.927248 3.159560 55 V 1.942486 3.117254 56 V 1.950307 3.247532 57 V 1.999257 3.366654 58 V 2.216433 5.168637 59 V 2.320108 5.616106 60 V 2.608262 5.196095 61 V 3.641402 10.744796 62 V 3.809754 11.114990 63 V 4.209942 12.140611 64 V 4.303887 14.257844 Total kinetic energy from orbitals= 7.561127017930D+02 Exact polarizability: 32.951 -0.005 18.660 0.000 0.000 10.599 Approx polarizability: 68.852 -0.014 31.834 0.000 0.000 14.160 ******************************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_toptimized Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75660 2 Cl 1 S Cor( 2S) 1.99998 -10.65234 3 Cl 1 S Val( 3S) 1.89523 -0.93759 4 Cl 1 S Ryd( 4S) 0.01299 0.38913 5 Cl 1 S Ryd( 5S) 0.00001 4.15170 6 Cl 1 px Cor( 2p) 1.99998 -7.44711 7 Cl 1 px Val( 3p) 0.84413 -0.34279 8 Cl 1 px Ryd( 4p) 0.00512 0.50410 9 Cl 1 py Cor( 2p) 1.99998 -7.44575 10 Cl 1 py Val( 3p) 0.95367 -0.38558 11 Cl 1 py Ryd( 4p) 0.00753 0.41616 12 Cl 1 pz Cor( 2p) 2.00000 -7.43014 13 Cl 1 pz Val( 3p) 1.99694 -0.44417 14 Cl 1 pz Ryd( 4p) 0.00245 0.38484 15 Cl 1 dxy Ryd( 3d) 0.01165 0.71659 16 Cl 1 dxz Ryd( 3d) 0.00688 0.72595 17 Cl 1 dyz Ryd( 3d) 0.00395 0.71787 18 Cl 1 dx2y2 Ryd( 3d) 0.02711 0.85352 19 Cl 1 dz2 Ryd( 3d) 0.00801 0.78727 20 F 2 S Cor( 1S) 1.99999 -24.56094 21 F 2 S Val( 2S) 1.96183 -1.23799 22 F 2 S Ryd( 3S) 0.00059 1.58191 23 F 2 S Ryd( 4S) 0.00002 3.65384 24 F 2 px Val( 2p) 1.55651 -0.39993 25 F 2 px Ryd( 3p) 0.00018 1.61200 26 F 2 py Val( 2p) 1.93515 -0.39809 27 F 2 py Ryd( 3p) 0.00018 1.25900 28 F 2 pz Val( 2p) 1.99537 -0.39943 29 F 2 pz Ryd( 3p) 0.00009 1.23000 30 F 2 dxy Ryd( 3d) 0.00124 1.87298 31 F 2 dxz Ryd( 3d) 0.00113 1.86349 32 F 2 dyz Ryd( 3d) 0.00001 1.84065 33 F 2 dx2y2 Ryd( 3d) 0.00152 2.06212 34 F 2 dz2 Ryd( 3d) 0.00050 1.92532 35 F 3 S Cor( 1S) 1.99999 -24.56098 36 F 3 S Val( 2S) 1.96184 -1.23801 37 F 3 S Ryd( 3S) 0.00059 1.58191 38 F 3 S Ryd( 4S) 0.00002 3.65379 39 F 3 px Val( 2p) 1.55652 -0.39996 40 F 3 px Ryd( 3p) 0.00018 1.61198 41 F 3 py Val( 2p) 1.93510 -0.39812 42 F 3 py Ryd( 3p) 0.00018 1.25889 43 F 3 pz Val( 2p) 1.99537 -0.39945 44 F 3 pz Ryd( 3p) 0.00009 1.22998 45 F 3 dxy Ryd( 3d) 0.00124 1.87288 46 F 3 dxz Ryd( 3d) 0.00113 1.86347 47 F 3 dyz Ryd( 3d) 0.00001 1.84062 48 F 3 dx2y2 Ryd( 3d) 0.00152 2.06213 49 F 3 dz2 Ryd( 3d) 0.00050 1.92526 50 F 4 S Cor( 1S) 1.99998 -24.62881 51 F 4 S Val( 2S) 1.95253 -1.31261 52 F 4 S Ryd( 3S) 0.00024 1.66193 53 F 4 S Ryd( 4S) 0.00001 3.43065 54 F 4 px Val( 2p) 1.97099 -0.46329 55 F 4 px Ryd( 3p) 0.00063 1.25224 56 F 4 py Val( 2p) 1.39044 -0.46642 57 F 4 py Ryd( 3p) 0.00012 1.56695 58 F 4 pz Val( 2p) 1.99490 -0.46578 59 F 4 pz Ryd( 3p) 0.00005 1.19203 60 F 4 dxy Ryd( 3d) 0.00174 1.84444 61 F 4 dxz Ryd( 3d) 0.00003 1.78884 62 F 4 dyz Ryd( 3d) 0.00161 1.82724 63 F 4 dx2y2 Ryd( 3d) 0.00199 2.07625 64 F 4 dz2 Ryd( 3d) 0.00058 1.90484 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22440 9.99993 5.68997 0.08569 15.77560 F 2 -0.45430 1.99999 7.44886 0.00544 9.45430 F 3 -0.45426 1.99999 7.44882 0.00544 9.45426 F 4 -0.31584 1.99998 7.30886 0.00700 9.31584 ======================================================================= * Total * 0.00000 15.99990 27.89652 0.10358 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89652 ( 99.6304% of 28) Natural Minimal Basis 43.89642 ( 99.7646% of 44) Natural Rydberg Basis 0.10358 ( 0.2354% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 3.79)4S( 0.01)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.96)2p( 5.49) F 3 [core]2S( 1.96)2p( 5.49) F 4 [core]2S( 1.95)2p( 5.36)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 43.45071 0.54929 8 3 0 11 2 3 0.14 2(2) 1.90 43.45071 0.54929 8 3 0 11 2 3 0.14 3(1) 1.80 43.45071 0.54929 8 3 0 11 0 3 0.14 4(2) 1.80 43.45071 0.54929 8 3 0 11 0 3 0.14 5(1) 1.70 43.45071 0.54929 8 3 0 11 0 3 0.14 6(2) 1.70 43.45071 0.54929 8 3 0 11 0 3 0.14 7(1) 1.60 43.45071 0.54929 8 3 0 11 0 3 0.14 8(2) 1.60 43.45071 0.54929 8 3 0 11 0 3 0.14 9(1) 1.50 42.87262 1.12738 8 1 0 13 0 2 0.65 10(2) 1.50 42.87262 1.12738 8 1 0 13 0 2 0.65 11(1) 1.90 43.45071 0.54929 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.45081 ( 98.039% of 28) ================== ============================ Total Lewis 43.45071 ( 98.752% of 44) ----------------------------------------------------- Valence non-Lewis 0.51270 ( 1.165% of 44) Rydberg non-Lewis 0.03659 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54929 ( 1.248% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85732) BD ( 1)Cl 1 - F 2 ( 20.02%) 0.4474*Cl 1 s( 6.82%)p 8.80( 60.03%)d 4.86( 33.15%) 0.0000 0.0000 -0.1048 0.2392 -0.0018 0.0000 -0.7052 0.0480 0.0000 0.2665 0.1722 0.0000 0.0000 0.0000 0.0190 0.0000 0.0000 -0.5429 0.1907 ( 79.98%) 0.8943* F 2 s( 7.54%)p12.25( 92.33%)d 0.02( 0.13%) 0.0000 -0.2744 -0.0089 0.0014 0.9603 0.0036 0.0342 -0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0315 0.0180 2. (1.85729) BD ( 1)Cl 1 - F 3 ( 20.02%) 0.4474*Cl 1 s( 6.82%)p 8.80( 60.03%)d 4.86( 33.15%) 0.0000 0.0000 0.1048 -0.2392 0.0018 0.0000 -0.7052 0.0480 0.0000 -0.2664 -0.1722 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 0.5429 -0.1907 ( 79.98%) 0.8943* F 3 s( 7.54%)p12.25( 92.33%)d 0.02( 0.13%) 0.0000 0.2744 0.0089 -0.0014 0.9602 0.0036 -0.0349 0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 3. (1.90708) BD ( 1)Cl 1 - F 4 ( 31.92%) 0.5649*Cl 1 s( 6.97%)p11.20( 78.01%)d 2.16( 15.03%) 0.0000 0.0000 0.2594 0.0489 -0.0011 0.0000 -0.0001 0.0000 0.0000 -0.8680 0.1634 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.3839 0.0536 ( 68.08%) 0.8251* F 4 s( 7.12%)p13.03( 92.70%)d 0.03( 0.19%) 0.0000 0.2668 0.0016 -0.0017 -0.0002 0.0000 0.9628 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0212 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. (1.99998) 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. (1.99998) 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. (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. (1.99998) 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. (1.99930) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0325 0.0000 0.0000 -0.0110 0.0000 0.0000 13. (1.99924) LP ( 2)Cl 1 s( 90.96%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.2990 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0169 14. (1.99936) LP ( 1) F 2 s( 90.42%)p 0.11( 9.58%)d 0.00( 0.00%) 0.0000 0.9509 -0.0021 0.0002 0.2767 -0.0037 -0.1386 0.0003 0.0000 0.0000 0.0035 0.0000 0.0000 0.0006 -0.0010 15. (1.99632) 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 -0.0012 0.0000 -0.0218 0.0011 0.0000 0.0000 16. (1.93556) LP ( 3) F 2 s( 2.04%)p48.06( 97.91%)d 0.03( 0.06%) 0.0000 0.1427 -0.0008 -0.0004 0.0055 0.0005 0.9895 -0.0012 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0013 -0.0016 17. (1.99936) LP ( 1) F 3 s( 90.42%)p 0.11( 9.58%)d 0.00( 0.00%) 0.0000 0.9509 -0.0021 0.0002 -0.2768 0.0037 -0.1386 0.0003 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0006 -0.0010 18. (1.99632) 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 -0.0012 0.0000 0.0218 0.0011 0.0000 0.0000 19. (1.93553) LP ( 3) F 3 s( 2.04%)p47.96( 97.90%)d 0.03( 0.06%) 0.0000 0.1429 -0.0008 -0.0004 -0.0048 -0.0005 0.9894 -0.0012 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0012 -0.0016 20. (1.99938) LP ( 1) F 4 s( 92.87%)p 0.08( 7.13%)d 0.00( 0.00%) 0.0000 0.9637 -0.0008 0.0003 -0.0001 0.0000 -0.2671 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0010 21. (1.99623) LP ( 2) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0005 0.0000 0.0000 0.0258 0.0000 0.0000 22. (1.97250) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0002 0.0000 0.0000 0.9996 -0.0017 0.0001 0.0000 0.0000 0.0000 0.0276 0.0000 0.0000 0.0000 0.0000 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.61%)d60.92( 98.38%) 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0348 0.1222 0.0000 -0.0002 -0.0011 0.0000 0.0000 0.0000 0.9919 0.0000 0.0000 0.0005 0.0007 24. (0.00809) RY*( 2)Cl 1 s( 21.45%)p 2.30( 49.42%)d 1.36( 29.14%) 0.0000 0.0000 0.0331 0.4619 0.0010 0.0000 -0.0001 -0.0004 0.0000 -0.1102 -0.6943 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.1086 0.5287 25. (0.00688) 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 1.0000 -0.0005 0.0000 0.0000 26. (0.00374) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0925 0.0000 0.0005 0.9957 0.0000 0.0000 27. (0.00168) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.46%)d 0.02( 1.54%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0641 0.9902 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.1243 0.0000 0.0000 0.0000 0.0001 28. (0.00045) RY*( 6)Cl 1 s( 17.53%)p 0.79( 13.82%)d 3.92( 68.65%) 0.0000 0.0000 0.0092 0.4073 0.0966 0.0000 0.0000 -0.0001 0.0000 0.0034 -0.3718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2195 -0.7989 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.15%)d 0.01( 0.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9952 0.0000 0.0000 -0.0922 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.08%)p 0.59( 29.66%)d 0.40( 20.26%) 0.0000 0.0000 0.0094 0.7043 0.0682 0.0000 0.0000 0.0001 0.0000 -0.0552 0.5418 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.4500 -0.0086 31. (0.00000) RY*( 9)Cl 1 s( 99.37%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00063) RY*( 1) F 2 s( 66.78%)p 0.24( 16.25%)d 0.25( 16.97%) 0.0000 0.0013 0.8168 0.0244 -0.0023 -0.3930 0.0071 -0.0895 0.0000 0.0000 0.2764 0.0000 0.0000 -0.2784 0.1255 33. (0.00021) RY*( 2) F 2 s( 4.09%)p19.47( 79.57%)d 4.00( 16.34%) 0.0000 -0.0018 0.1339 0.1514 0.0045 -0.2106 -0.0067 0.8668 0.0000 0.0000 -0.3581 0.0000 0.0000 0.1299 0.1354 34. (0.00020) RY*( 3) F 2 s( 0.00%)p 1.00( 14.31%)d 5.99( 85.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.3777 0.0000 0.9216 -0.0869 0.0000 0.0000 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 84.11%)d 0.19( 15.89%) 36. (0.00004) RY*( 5) F 2 s( 8.69%)p 4.11( 35.76%)d 6.39( 55.54%) 37. (0.00004) RY*( 6) F 2 s( 7.27%)p 1.03( 7.50%)d11.73( 85.23%) 38. (0.00002) RY*( 7) F 2 s( 66.25%)p 0.05( 3.43%)d 0.46( 30.32%) 39. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 1.63%)d60.52( 98.37%) 40. (0.00000) RY*( 9) F 2 s( 42.98%)p 1.24( 53.39%)d 0.08( 3.63%) 41. (0.00000) RY*(10) F 2 s( 3.95%)p 1.08( 4.28%)d23.23( 91.77%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.26%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0244 0.0023 0.3930 0.0071 -0.0897 0.0000 0.0000 -0.2762 0.0000 0.0000 -0.2786 0.1255 43. (0.00021) RY*( 2) F 3 s( 4.09%)p19.42( 79.53%)d 4.00( 16.37%) 0.0000 -0.0018 0.1340 0.1516 -0.0045 0.2108 -0.0068 0.8665 0.0000 0.0000 0.3585 0.0000 0.0000 0.1299 0.1355 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.28%)d 6.00( 85.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3773 0.0000 0.9218 0.0864 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.15%)d 0.19( 15.85%) 46. (0.00004) RY*( 5) F 3 s( 8.72%)p 4.10( 35.73%)d 6.37( 55.55%) 47. (0.00004) RY*( 6) F 3 s( 7.29%)p 1.03( 7.53%)d11.68( 85.18%) 48. (0.00002) RY*( 7) F 3 s( 66.20%)p 0.05( 3.43%)d 0.46( 30.37%) 49. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 1.62%)d60.88( 98.38%) 50. (0.00000) RY*( 9) F 3 s( 42.97%)p 1.24( 53.43%)d 0.08( 3.60%) 51. (0.00000) RY*(10) F 3 s( 3.95%)p 1.08( 4.28%)d23.24( 91.77%) 52. (0.00077) RY*( 1) F 4 s( 0.00%)p 1.00( 78.01%)d 0.28( 21.99%) 0.0000 0.0000 0.0007 0.0000 -0.0115 0.8831 0.0000 0.0002 0.0000 0.0000 0.4690 0.0000 0.0000 0.0001 0.0001 53. (0.00034) RY*( 2) F 4 s( 66.47%)p 0.41( 27.35%)d 0.09( 6.18%) 0.0000 -0.0013 0.8142 0.0418 0.0000 -0.0005 -0.0018 0.5230 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.1260 0.2142 54. (0.00032) RY*( 3) F 4 s( 0.00%)p 1.00( 13.52%)d 6.39( 86.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0238 -0.3670 0.0000 -0.0001 0.9299 0.0000 0.0000 55. (0.00008) RY*( 4) F 4 s( 0.00%)p 1.00( 22.07%)d 3.53( 77.93%) 56. (0.00003) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 57. (0.00004) RY*( 6) F 4 s( 5.71%)p 0.16( 0.92%)d16.35( 93.37%) 58. (0.00002) RY*( 7) F 4 s( 11.10%)p 1.25( 13.84%)d 6.77( 75.06%) 59. (0.00000) RY*( 8) F 4 s( 0.00%)p 1.00( 86.54%)d 0.16( 13.46%) 60. (0.00000) RY*( 9) F 4 s( 85.22%)p 0.00( 0.39%)d 0.17( 14.39%) 61. (0.00000) RY*(10) F 4 s( 31.52%)p 1.83( 57.66%)d 0.34( 10.81%) 62. (0.18159) BD*( 1)Cl 1 - F 2 ( 79.98%) 0.8943*Cl 1 s( 6.82%)p 8.80( 60.03%)d 4.86( 33.15%) 0.0000 0.0000 -0.1048 0.2392 -0.0018 0.0000 -0.7052 0.0480 0.0000 0.2665 0.1722 0.0000 0.0000 0.0000 0.0190 0.0000 0.0000 -0.5429 0.1907 ( 20.02%) -0.4474* F 2 s( 7.54%)p12.25( 92.33%)d 0.02( 0.13%) 0.0000 -0.2744 -0.0089 0.0014 0.9603 0.0036 0.0342 -0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0315 0.0180 63. (0.18160) BD*( 1)Cl 1 - F 3 ( 79.98%) 0.8943*Cl 1 s( 6.82%)p 8.80( 60.03%)d 4.86( 33.15%) 0.0000 0.0000 0.1048 -0.2392 0.0018 0.0000 -0.7052 0.0480 0.0000 -0.2664 -0.1722 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 0.5429 -0.1907 ( 20.02%) -0.4474* F 3 s( 7.54%)p12.25( 92.33%)d 0.02( 0.13%) 0.0000 0.2744 0.0089 -0.0014 0.9602 0.0036 -0.0349 0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 64. (0.14950) BD*( 1)Cl 1 - F 4 ( 68.08%) 0.8251*Cl 1 s( 6.97%)p11.20( 78.01%)d 2.16( 15.03%) 0.0000 0.0000 0.2594 0.0489 -0.0011 0.0000 -0.0001 0.0000 0.0000 -0.8680 0.1634 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.3839 0.0536 ( 31.92%) -0.5649* F 4 s( 7.12%)p13.03( 92.70%)d 0.03( 0.19%) 0.0000 0.2668 0.0016 -0.0017 -0.0002 0.0000 0.9628 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0212 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 90.0 357.1 90.0 146.3 149.2 90.0 181.9 4.9 2. BD ( 1)Cl 1 - F 3 90.0 182.9 90.0 33.7 149.2 90.0 358.0 4.9 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 89.7 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 90.3 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 357.1 90.0 146.3 149.2 90.0 181.9 4.9 63. BD*( 1)Cl 1 - F 3 90.0 182.9 90.0 33.7 149.2 90.0 358.0 4.9 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 2.97 1.09 0.053 1. BD ( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 0.67 2.73 0.040 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 6.84 0.73 0.064 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 86.49 0.73 0.227 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 32.28 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.09 0.053 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 0.67 2.73 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 86.50 0.73 0.227 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.85 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 32.28 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.33 1.25 0.049 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 45.06 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 45.06 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 3.22 0.73 0.044 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.47 24.72 0.178 10. CR ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.47 24.72 0.178 13. LP ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 1.06 0.90 0.029 14. LP ( 1) F 2 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 5.42 1.31 0.079 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.35 1.13 0.046 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.40 1.12 0.047 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.39 0.58 0.034 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 4.10 0.41 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 5.42 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.35 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.40 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 2.39 0.58 0.034 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 4.10 0.41 0.038 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 1.24 1.40 0.039 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.24 1.40 0.039 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 2.76 1.18 0.051 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.41 1.17 0.048 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 2.69 0.63 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.68 0.63 0.038 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 0.69 0.26 0.039 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 1.06 2.00 0.136 62. BD*( 1)Cl 1 - F 2 / 42. RY*( 1) F 3 0.74 1.52 0.099 62. BD*( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 0.53 2.00 0.097 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 32. RY*( 1) F 2 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 0.53 2.00 0.096 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.06 2.00 0.136 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 2.21 0.43 0.098 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.15 0.52 0.109 64. BD*( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 48.84 0.17 0.198 64. BD*( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 48.86 0.17 0.198 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.85732 -0.57043 63(g),64(g),62(g),30(g) 47(v) 2. BD ( 1)Cl 1 - F 3 1.85729 -0.57042 62(g),64(g),63(g),30(g) 37(v) 3. BD ( 1)Cl 1 - F 4 1.90708 -0.73217 63(g),62(g),64(g),30(g) 4. CR ( 1)Cl 1 2.00000 -100.75660 5. CR ( 2)Cl 1 1.99998 -10.65232 6. CR ( 3)Cl 1 1.99998 -7.44711 7. CR ( 4)Cl 1 1.99998 -7.44575 8. CR ( 5)Cl 1 2.00000 -7.43013 9. CR ( 1) F 2 1.99999 -24.56098 63(v) 10. CR ( 1) F 3 1.99999 -24.56102 62(v) 11. CR ( 1) F 4 1.99998 -24.62882 62(v),63(v) 12. LP ( 1)Cl 1 1.99930 -0.44531 13. LP ( 2)Cl 1 1.99924 -0.90475 64(g) 14. LP ( 1) F 2 1.99936 -1.14683 63(v),27(v) 15. LP ( 2) F 2 1.99632 -0.40026 25(v) 16. LP ( 3) F 2 1.93556 -0.41622 64(v),63(v),23(v) 17. LP ( 1) F 3 1.99936 -1.14682 62(v),27(v) 18. LP ( 2) F 3 1.99632 -0.40029 25(v) 19. LP ( 3) F 3 1.93553 -0.41629 64(v),62(v),23(v) 20. LP ( 1) F 4 1.99938 -1.23965 62(v),63(v) 21. LP ( 2) F 4 1.99623 -0.46692 26(v) 22. LP ( 3) F 4 1.97250 -0.46445 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70237 24. RY*( 2)Cl 1 0.00809 0.42672 25. RY*( 3)Cl 1 0.00688 0.72595 26. RY*( 4)Cl 1 0.00374 0.71008 27. RY*( 5)Cl 1 0.00168 0.51655 28. RY*( 6)Cl 1 0.00045 0.83123 29. RY*( 7)Cl 1 0.00030 0.39377 30. RY*( 8)Cl 1 0.00015 0.51519 31. RY*( 9)Cl 1 0.00000 4.12459 32. RY*( 1) F 2 0.00063 1.68634 33. RY*( 2) F 2 0.00021 1.48730 34. RY*( 3) F 2 0.00020 1.74534 35. RY*( 4) F 2 0.00007 1.35891 36. RY*( 5) F 2 0.00004 1.70916 37. RY*( 6) F 2 0.00004 2.16326 38. RY*( 7) F 2 0.00002 2.53854 39. RY*( 8) F 2 0.00001 1.83072 40. RY*( 9) F 2 0.00000 2.50557 41. RY*( 10) F 2 0.00000 1.87871 42. RY*( 1) F 3 0.00063 1.68635 43. RY*( 2) F 3 0.00021 1.48744 44. RY*( 3) F 3 0.00020 1.74555 45. RY*( 4) F 3 0.00007 1.35860 46. RY*( 5) F 3 0.00004 1.70940 47. RY*( 6) F 3 0.00004 2.16346 48. RY*( 7) F 3 0.00002 2.53767 49. RY*( 8) F 3 0.00001 1.83075 50. RY*( 9) F 3 0.00000 2.50564 51. RY*( 10) F 3 0.00000 1.87860 52. RY*( 1) F 4 0.00077 1.45616 53. RY*( 2) F 4 0.00034 1.86095 54. RY*( 3) F 4 0.00032 1.70307 55. RY*( 4) F 4 0.00008 1.64168 56. RY*( 5) F 4 0.00003 1.78884 57. RY*( 6) F 4 0.00004 1.99995 58. RY*( 7) F 4 0.00002 1.87186 59. RY*( 8) F 4 0.00000 1.31734 60. RY*( 9) F 4 0.00000 3.30097 61. RY*( 10) F 4 0.00000 1.60785 62. BD*( 1)Cl 1 - F 2 0.18159 0.16339 63(g),64(g),30(g),37(g) 42(v),24(g),47(v) 63. BD*( 1)Cl 1 - F 3 0.18160 0.16339 62(g),64(g),30(g),47(g) 32(v),24(g),37(v) 64. BD*( 1)Cl 1 - F 4 0.14950 -0.00280 63(g),62(g),30(g),24(g) ------------------------------- Total Lewis 43.45071 ( 98.7516%) Valence non-Lewis 0.51270 ( 1.1652%) Rydberg non-Lewis 0.03659 ( 0.0832%) ------------------------------- 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 --- -6.6180 -4.8459 0.0044 0.0046 0.0051 15.5402 Low frequencies --- 305.2645 308.9382 401.6651 Diagonal vibrational polarizability: 17.7273144 6.0459211 5.0936933 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" A' Frequencies -- 305.2645 308.9381 401.6649 Red. masses -- 21.4782 24.5069 19.3610 Frc consts -- 1.1792 1.3781 1.8404 IR Inten -- 13.5060 18.0652 0.9614 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.39 0.00 0.00 0.00 0.59 0.15 0.00 0.00 2 9 -0.08 -0.57 0.00 0.00 0.00 -0.57 0.25 0.36 0.00 3 9 0.08 -0.57 0.00 0.00 0.00 -0.57 0.25 -0.36 0.00 4 9 0.00 0.42 0.00 0.00 0.00 0.06 -0.77 0.00 0.00 4 5 6 A' A' A' Frequencies -- 541.3915 734.5058 753.1418 Red. masses -- 19.0545 22.7428 25.3100 Frc consts -- 3.2906 7.2291 8.4585 IR Inten -- 2.7944 37.8693 370.2681 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.06 0.00 0.00 0.48 0.00 0.63 0.00 0.00 2 9 0.69 -0.06 0.00 0.17 -0.03 0.00 -0.54 0.06 0.00 3 9 -0.69 -0.06 0.00 -0.17 -0.03 0.00 -0.54 -0.06 0.00 4 9 0.00 0.22 0.00 0.00 -0.84 0.00 -0.07 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 91.96406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 139.44068 404.15777 543.59845 X 1.00000 0.00034 0.00000 Y -0.00034 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62115 0.21431 0.15933 Rotational constants (GHZ): 12.94272 4.46544 3.31999 Zero-point vibrational energy 18212.6 (Joules/Mol) 4.35291 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 439.21 444.49 577.91 778.94 1056.79 (Kelvin) 1083.60 Zero-point correction= 0.006937 (Hartree/Particle) Thermal correction to Energy= 0.011288 Thermal correction to Enthalpy= 0.012232 Thermal correction to Gibbs Free Energy= -0.020643 Sum of electronic and zero-point Energies= -759.458380 Sum of electronic and thermal Energies= -759.454029 Sum of electronic and thermal Enthalpies= -759.453085 Sum of electronic and thermal Free Energies= -759.485959 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.083 13.403 69.190 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 24.930 Vibrational 5.306 7.441 4.791 Vibration 1 0.696 1.664 1.388 Vibration 2 0.698 1.657 1.368 Vibration 3 0.767 1.467 0.957 Vibration 4 0.896 1.159 0.562 Q Log10(Q) Ln(Q) Total Bot 0.312558D+10 9.494931 21.862887 Total V=0 0.484880D+13 12.685634 29.209753 Vib (Bot) 0.143911D-02 -2.841907 -6.543733 Vib (Bot) 1 0.621132D+00 -0.206816 -0.476212 Vib (Bot) 2 0.612450D+00 -0.212929 -0.490287 Vib (Bot) 3 0.443203D+00 -0.353398 -0.813728 Vib (Bot) 4 0.292259D+00 -0.534233 -1.230116 Vib (V=0) 0.223252D+01 0.348796 0.803133 Vib (V=0) 1 0.129737D+01 0.113065 0.260342 Vib (V=0) 2 0.129063D+01 0.110802 0.255130 Vib (V=0) 3 0.116815D+01 0.067500 0.155424 Vib (V=0) 4 0.107915D+01 0.033082 0.076174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.626550D+05 4.796956 11.045399 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000431378 0.000032537 0.000000000 2 9 -0.000083827 0.000171256 0.000000000 3 9 -0.000035080 -0.000151737 0.000000000 4 9 -0.000312471 -0.000052056 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431378 RMS 0.000170319 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000312484 RMS 0.000166263 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 0.20682 R2 0.01174 0.20679 R3 0.01637 0.01634 0.24928 A1 -0.00453 -0.00458 0.02322 0.09410 A2 0.01153 -0.01601 0.01168 0.04717 0.19296 A3 -0.01606 0.01143 0.01154 0.04693 -0.14579 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.19272 D1 0.00000 0.18293 ITU= 0 Eigenvalues --- 0.13202 0.18293 0.18997 0.21139 0.26556 Eigenvalues --- 0.34373 Angle between quadratic step and forces= 16.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088078 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.24D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26556 0.00017 0.00000 0.00089 0.00089 3.26645 R2 3.26558 0.00015 0.00000 0.00087 0.00087 3.26645 R3 3.12214 -0.00031 0.00000 -0.00156 -0.00156 3.12058 A1 3.04031 0.00015 0.00000 0.00136 0.00136 3.04166 A2 1.51992 0.00015 0.00000 0.00092 0.00092 1.52083 A3 1.52039 -0.00001 0.00000 0.00044 0.00044 1.52083 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.001473 0.001800 YES RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-5.522335D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7281 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.7281 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.6522 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 174.1968 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 87.0847 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 87.1121 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RB3LYP|6-31G(d,p)|Cl1F3|GM1616|09- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||clf3_toptimized||0,1|Cl,-2.0643903203,-0.6349403871,0.|F ,-1.9769136805,1.0909042043,0.|F,-1.9769160269,-2.3607957588,0.|F,-0.4 122260723,-0.6345472284,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-75 9.4653163|RMSD=9.678e-010|RMSF=1.703e-004|ZeroPoint=0.0069368|Thermal= 0.0112876|Dipole=-0.3321274,-0.0001923,0.|DipoleDeriv=1.0751669,-0.000 0038,0.,-0.0000546,2.745802,0.,0.,0.,0.6241703,-0.2833819,-0.1508092,0 .,0.0653606,-1.2270912,0.,0.,0.,-0.2733636,-0.2833979,0.1507775,0.,-0. 0652596,-1.2272001,0.,0.,0.,-0.2733207,-0.5083872,0.0000355,0.,-0.0000 464,-0.2915107,0.,0.,0.,-0.077486|Polar=18.6595064,0.0020998,32.951407 7,0.,0.,10.5988228|PG=CS [SG(Cl1F3)]|NImag=0||0.29105389,0.00002037,0. 41862842,0.,0.,0.06225607,-0.03071175,-0.03261570,0.,0.03592521,-0.030 04743,-0.18501232,0.,0.00650791,0.20660447,0.,0.,-0.03281009,0.,0.,0.0 1730405,-0.03071179,0.03261738,0.,0.00464018,0.00664964,0.,0.03587047, 0.03007213,-0.18502510,0.,-0.00664970,-0.01107461,0.,-0.00657157,0.206 57225,0.,0.,-0.03279930,0.,0.,0.01733739,0.,0.,0.01730938,-0.22963035, -0.00002206,0.,-0.00985364,0.01688988,0.,-0.00979886,-0.01685087,0.,0. 24928285,-0.00004508,-0.04859100,0.,0.03275749,-0.01051754,0.,-0.03269 545,-0.01047253,0.,-0.00001696,0.06958107,0.,0.,0.00335333,0.,0.,-0.00 183134,0.,0.,-0.00184747,0.,0.,0.00032548||-0.00043138,-0.00003254,0., 0.00008383,-0.00017126,0.,0.00003508,0.00015174,0.,0.00031247,0.000052 06,0.|||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 10:06:08 2017.