Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------- cg1417_clf3_optf_pop -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -1.02167 -0.17028 0. F -0.59169 -1.38651 0. F -0.59166 0.43783 1.05328 F -0.59166 0.43783 -1.05328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.29 estimate D2E/DX2 ! ! R2 R(1,3) 1.29 estimate D2E/DX2 ! ! R3 R(1,4) 1.29 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 -1.021672 -0.170279 0.000000 2 9 0 -0.591687 -1.386508 0.000000 3 9 0 -0.591664 0.437828 1.053281 4 9 0 -0.591664 0.437828 -1.053281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.290000 0.000000 3 F 1.290000 2.106561 0.000000 4 F 1.290000 2.106561 2.106562 0.000000 Stoichiometry ClF3 Framework group C3V[C3(Cl),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.263864 2 9 0 0.000000 1.216224 -0.166136 3 9 0 -1.053280 -0.608112 -0.166136 4 9 0 1.053280 -0.608112 -0.166136 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9482235 10.9482235 5.9944874 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 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 249.3313080404 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 2.77D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) Virtual (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3290132. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -758.570801036 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.9987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) Virtual (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?D) (?D) (?D) (?D) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.81338 -24.79952 -24.79951 -24.79275 -9.70442 Alpha occ. eigenvalues -- -7.47194 -7.45715 -7.45360 -1.58574 -1.42895 Alpha occ. eigenvalues -- -1.42394 -0.84396 -0.73423 -0.73263 -0.71216 Alpha occ. eigenvalues -- -0.60851 -0.60678 -0.55437 -0.55193 -0.50928 Alpha occ. eigenvalues -- -0.31513 0.05679 Alpha virt. eigenvalues -- 0.07130 0.09485 0.29010 0.36187 0.40669 Alpha virt. eigenvalues -- 0.42182 0.71041 0.71796 0.83555 0.93066 Alpha virt. eigenvalues -- 0.93824 1.08414 1.10208 1.10547 1.22761 Alpha virt. eigenvalues -- 1.23331 1.24868 1.25649 1.39889 1.40066 Alpha virt. eigenvalues -- 1.51332 1.51498 1.64306 1.71586 1.73074 Alpha virt. eigenvalues -- 1.73820 1.88008 1.88339 1.93402 1.94817 Alpha virt. eigenvalues -- 2.03096 2.04081 2.27464 2.34335 2.35256 Alpha virt. eigenvalues -- 2.99163 3.17966 3.18955 4.18233 4.19289 Alpha virt. eigenvalues -- 4.23035 4.84395 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O O O O O Eigenvalues -- -101.81338 -24.79952 -24.79951 -24.79275 -9.70442 1 1 Cl 1S 0.99601 0.00000 0.00002 0.00002 -0.28451 2 2S 0.01521 0.00000 0.00001 0.00001 1.02239 3 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 4 2PY -0.00002 0.00000 0.00001 0.00000 -0.00659 5 2PZ -0.00017 0.00000 0.00001 0.00001 -0.03445 6 3S -0.02100 0.00000 0.00128 0.00101 0.07133 7 3PX 0.00000 -0.00110 0.00000 0.00000 0.00000 8 3PY 0.00002 0.00000 -0.00064 0.00092 -0.00126 9 3PZ -0.00014 0.00000 -0.00052 -0.00038 -0.00664 10 4S 0.00158 0.00000 -0.00203 -0.00132 -0.00300 11 4PX 0.00000 0.00114 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00055 -0.00080 0.00016 13 4PZ 0.00001 0.00000 0.00058 0.00039 -0.00118 14 5XX 0.00787 0.00000 0.00014 -0.00010 -0.01297 15 5YY 0.00789 0.00000 -0.00002 0.00012 -0.01227 16 5ZZ 0.00769 0.00000 -0.00010 -0.00010 -0.01500 17 5XY 0.00000 0.00020 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00021 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00012 -0.00014 0.00015 20 2 F 1S 0.00004 0.00000 -0.00006 0.99283 0.00003 21 2S 0.00014 0.00000 -0.00014 0.01965 0.00189 22 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 23 2PY 0.00012 0.00000 0.00003 -0.00124 -0.00053 24 2PZ -0.00004 0.00000 0.00002 0.00027 0.00012 25 3S -0.00044 0.00000 0.00072 0.01634 -0.00779 26 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 27 3PY 0.00013 0.00000 -0.00002 0.00072 0.00390 28 3PZ -0.00007 0.00000 -0.00004 -0.00021 -0.00075 29 4XX 0.00019 0.00000 -0.00020 -0.00834 0.00113 30 4YY -0.00009 0.00000 -0.00028 -0.00886 0.00049 31 4ZZ 0.00015 0.00000 -0.00011 -0.00840 0.00114 32 4XY 0.00000 -0.00015 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 34 4YZ 0.00013 0.00000 -0.00001 0.00020 -0.00006 35 3 F 1S 0.00004 0.70201 0.70198 -0.00001 0.00006 36 2S 0.00013 0.01385 0.01375 -0.00010 0.00208 37 2PX -0.00010 0.00073 0.00067 -0.00001 0.00049 38 2PY -0.00006 0.00018 0.00020 -0.00004 0.00027 39 2PZ -0.00004 -0.00003 -0.00001 0.00001 0.00012 40 3S -0.00041 0.01173 0.01230 0.00048 -0.00846 41 3PX -0.00010 -0.00041 -0.00036 0.00001 -0.00392 42 3PY -0.00006 -0.00012 -0.00013 0.00002 -0.00211 43 3PZ -0.00006 -0.00001 -0.00008 -0.00003 -0.00093 44 4XX -0.00002 -0.00614 -0.00647 -0.00011 0.00045 45 4YY 0.00012 -0.00608 -0.00616 -0.00023 0.00113 46 4ZZ 0.00015 -0.00602 -0.00611 -0.00009 0.00129 47 4XY -0.00014 -0.00019 -0.00015 -0.00008 -0.00040 48 4XZ -0.00011 -0.00012 -0.00011 0.00001 -0.00008 49 4YZ -0.00007 -0.00007 -0.00006 0.00000 0.00003 50 4 F 1S 0.00004 -0.70201 0.70198 -0.00001 0.00006 51 2S 0.00013 -0.01385 0.01375 -0.00010 0.00208 52 2PX 0.00010 0.00073 -0.00067 0.00001 -0.00049 53 2PY -0.00006 -0.00018 0.00020 -0.00004 0.00027 54 2PZ -0.00004 0.00003 -0.00001 0.00001 0.00012 55 3S -0.00041 -0.01173 0.01230 0.00048 -0.00846 56 3PX 0.00010 -0.00041 0.00036 -0.00001 0.00392 57 3PY -0.00006 0.00012 -0.00013 0.00002 -0.00211 58 3PZ -0.00006 0.00001 -0.00008 -0.00003 -0.00093 59 4XX -0.00002 0.00614 -0.00647 -0.00011 0.00045 60 4YY 0.00012 0.00608 -0.00616 -0.00023 0.00113 61 4ZZ 0.00015 0.00602 -0.00611 -0.00009 0.00129 62 4XY 0.00014 -0.00019 0.00015 0.00008 0.00040 63 4XZ 0.00011 -0.00012 0.00011 -0.00001 0.00008 64 4YZ -0.00007 0.00007 -0.00006 0.00000 0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -7.47194 -7.45715 -7.45360 -1.58574 -1.42895 1 1 Cl 1S -0.00155 0.00000 -0.01067 0.05113 0.00000 2 2S 0.00562 0.00000 0.03908 -0.23249 0.00000 3 2PX 0.00000 0.98986 0.00000 0.00000 0.12974 4 2PY 0.98831 0.00000 0.04732 0.01258 0.00000 5 2PZ -0.04763 0.00000 0.98930 0.06775 0.00000 6 3S -0.00179 0.00000 -0.00723 0.41442 0.00000 7 3PX 0.00000 0.03569 0.00000 0.00000 -0.26800 8 3PY 0.03708 0.00000 0.00204 -0.02840 0.00000 9 3PZ -0.00137 0.00000 0.02883 -0.13651 0.00000 10 4S 0.00025 0.00000 -0.00578 0.00040 0.00000 11 4PX 0.00000 -0.00259 0.00000 0.00000 0.01213 12 4PY -0.00295 0.00000 0.00007 0.00124 0.00000 13 4PZ 0.00018 0.00000 -0.00352 0.01570 0.00000 14 5XX -0.00167 0.00000 0.00349 -0.00567 0.00000 15 5YY 0.00200 0.00000 0.00394 -0.00066 0.00000 16 5ZZ 0.00115 0.00000 -0.00196 -0.03254 0.00000 17 5XY 0.00000 -0.00370 0.00000 0.00000 0.07364 18 5XZ 0.00000 -0.00621 0.00000 0.00000 0.06864 19 5YZ -0.00621 0.00000 -0.00110 0.00539 0.00000 20 2 F 1S -0.00031 0.00000 -0.00006 -0.09168 0.00000 21 2S 0.00245 0.00000 -0.00158 0.21141 0.00000 22 2PX 0.00000 0.00008 0.00000 0.00000 -0.01625 23 2PY -0.00064 0.00000 0.00062 -0.09716 0.00000 24 2PZ 0.00028 0.00000 -0.00005 0.02189 0.00000 25 3S -0.01102 0.00000 0.00551 0.14012 0.00000 26 3PX 0.00000 -0.00141 0.00000 0.00000 -0.00384 27 3PY 0.00704 0.00000 -0.00176 -0.03695 0.00000 28 3PZ -0.00234 0.00000 -0.00093 0.00452 0.00000 29 4XX 0.00129 0.00000 -0.00097 0.00349 0.00000 30 4YY -0.00032 0.00000 -0.00079 0.03012 0.00000 31 4ZZ 0.00144 0.00000 -0.00129 0.00735 0.00000 32 4XY 0.00000 0.00100 0.00000 0.00000 0.00039 33 4XZ 0.00000 -0.00021 0.00000 0.00000 -0.00098 34 4YZ 0.00023 0.00000 0.00125 -0.00646 0.00000 35 3 F 1S 0.00016 0.00028 -0.00005 -0.10685 -0.15224 36 2S -0.00116 -0.00197 -0.00188 0.24626 0.35497 37 2PX -0.00026 -0.00034 -0.00051 0.09759 0.09500 38 2PY -0.00007 -0.00026 -0.00030 0.04805 0.05527 39 2PZ -0.00014 -0.00020 -0.00005 0.02257 0.02999 40 3S 0.00534 0.00931 0.00699 0.16286 0.24717 41 3PX 0.00382 0.00475 0.00238 0.03684 0.02470 42 3PY 0.00047 0.00362 0.00123 0.01539 0.00790 43 3PZ 0.00140 0.00214 -0.00075 0.00345 -0.00251 44 4XX 0.00095 -0.00048 -0.00062 0.02773 0.02459 45 4YY -0.00129 -0.00029 -0.00106 0.01115 0.01256 46 4ZZ -0.00059 -0.00106 -0.00158 0.00742 0.00932 47 4XY -0.00017 0.00097 0.00029 0.01227 0.00536 48 4XZ 0.00048 0.00024 -0.00108 0.00643 0.00171 49 4YZ -0.00011 0.00031 -0.00062 0.00198 -0.00143 50 4 F 1S 0.00016 -0.00028 -0.00005 -0.10685 0.15224 51 2S -0.00116 0.00197 -0.00188 0.24626 -0.35497 52 2PX 0.00026 -0.00034 0.00051 -0.09759 0.09500 53 2PY -0.00007 0.00026 -0.00030 0.04805 -0.05527 54 2PZ -0.00014 0.00020 -0.00005 0.02257 -0.02999 55 3S 0.00534 -0.00931 0.00699 0.16286 -0.24717 56 3PX -0.00382 0.00475 -0.00238 -0.03684 0.02470 57 3PY 0.00047 -0.00362 0.00123 0.01539 -0.00790 58 3PZ 0.00140 -0.00214 -0.00075 0.00345 0.00251 59 4XX 0.00095 0.00048 -0.00062 0.02773 -0.02459 60 4YY -0.00129 0.00029 -0.00106 0.01115 -0.01256 61 4ZZ -0.00059 0.00106 -0.00158 0.00742 -0.00932 62 4XY 0.00017 0.00097 -0.00029 -0.01227 0.00536 63 4XZ -0.00048 0.00024 0.00108 -0.00643 0.00171 64 4YZ -0.00011 -0.00031 -0.00062 0.00198 0.00143 11 12 13 14 15 O O O O O Eigenvalues -- -1.42394 -0.84396 -0.73423 -0.73263 -0.71216 1 1 Cl 1S 0.00325 0.05170 0.00000 0.00094 0.01820 2 2S -0.01492 -0.22439 0.00000 -0.00406 -0.07917 3 2PX 0.00000 0.00000 -0.16654 0.00000 0.00000 4 2PY -0.13368 0.02149 0.00000 -0.15899 -0.03958 5 2PZ 0.00450 0.03710 0.00000 0.04857 -0.15951 6 3S 0.02655 0.52804 0.00000 0.01060 0.18962 7 3PX 0.00000 0.00000 0.41825 0.00000 0.00000 8 3PY 0.27691 -0.05682 0.00000 0.39809 0.09785 9 3PZ -0.00934 -0.10309 0.00000 -0.12004 0.39105 10 4S 0.00058 0.04943 0.00000 0.00822 -0.02561 11 4PX 0.00000 0.00000 0.00708 0.00000 0.00000 12 4PY -0.01361 -0.00183 0.00000 0.01752 -0.00996 13 4PZ 0.00041 0.02262 0.00000 -0.02364 0.10461 14 5XX -0.05791 -0.01891 0.00000 -0.00766 0.02922 15 5YY 0.05516 -0.01079 0.00000 -0.02322 0.04227 16 5ZZ -0.00123 -0.00558 0.00000 0.02939 -0.10078 17 5XY 0.00000 0.00000 -0.02152 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.07030 0.00000 0.00000 19 5YZ -0.07049 0.00584 0.00000 -0.06303 -0.03092 20 2 F 1S -0.18040 0.07991 0.00000 0.08674 0.01451 21 2S 0.42049 -0.18315 0.00000 -0.17885 -0.04638 22 2PX 0.00000 0.00000 0.17962 0.00000 0.00000 23 2PY -0.13759 -0.18189 0.00000 -0.36956 -0.01891 24 2PZ 0.04171 0.04825 0.00000 0.07497 0.28520 25 3S 0.29088 -0.23334 0.00000 -0.34044 -0.00660 26 3PX 0.00000 0.00000 0.10832 0.00000 0.00000 27 3PY -0.03194 -0.09283 0.00000 -0.17134 -0.00876 28 3PZ 0.00010 0.02378 0.00000 0.02444 0.16952 29 4XX 0.01072 -0.00734 0.00000 0.00054 -0.00535 30 4YY 0.03210 0.01151 0.00000 0.02194 -0.01508 31 4ZZ 0.01324 -0.00570 0.00000 -0.00154 -0.00073 32 4XY 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00054 -0.00076 0.00000 0.00000 -0.04503 56 3PX -0.00077 -0.00431 0.00000 0.00000 -0.01301 57 3PY 0.00000 0.00000 -0.00047 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 59 4XX 0.00000 -0.00004 0.00000 0.00000 0.00176 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00071 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00067 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.25154 42 3PY 0.00000 0.40906 43 3PZ 0.00000 0.00000 0.43295 44 4XX 0.00000 0.00000 0.00000 0.00770 45 4YY 0.00000 0.00000 0.00000 0.00037 0.00576 46 4ZZ 0.00000 0.00000 0.00000 0.00066 0.00141 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 0.00004 0.00000 0.00000 0.00000 0.00000 51 2S -0.00077 0.00000 0.00000 0.00000 0.00000 52 2PX -0.00431 0.00000 0.00000 -0.00004 0.00000 53 2PY 0.00000 -0.00047 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 -0.00013 0.00000 0.00000 55 3S -0.01301 0.00000 0.00000 0.00176 0.00071 56 3PX -0.01833 0.00000 0.00000 -0.00011 0.00035 57 3PY 0.00000 -0.00601 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 -0.00150 0.00000 0.00000 59 4XX -0.00011 0.00000 0.00000 -0.00008 -0.00001 60 4YY 0.00035 0.00000 0.00000 -0.00001 0.00000 61 4ZZ 0.00020 0.00000 0.00000 -0.00002 0.00000 62 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00006 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00511 47 4XY 0.00000 0.00283 48 4XZ 0.00000 0.00000 0.00326 49 4YZ 0.00000 0.00000 0.00000 0.00106 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08997 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05519 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00067 0.00000 0.00000 0.00000 -0.04853 56 3PX 0.00020 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00010 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00006 0.00000 0.00000 59 4XX -0.00002 0.00000 0.00000 0.00000 -0.00060 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00048 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 0.00001 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.59899 52 2PX 0.00000 0.71124 53 2PY 0.00000 0.00000 0.85487 54 2PZ 0.00000 0.00000 0.00000 0.91166 55 3S 0.48477 0.00000 0.00000 0.00000 1.52634 56 3PX 0.00000 0.20272 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.28558 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.30920 0.00000 59 4XX 0.00997 0.00000 0.00000 0.00000 -0.01477 60 4YY 0.00594 0.00000 0.00000 0.00000 -0.02727 61 4ZZ 0.00371 0.00000 0.00000 0.00000 -0.03384 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 0.25154 57 3PY 0.00000 0.40906 58 3PZ 0.00000 0.00000 0.43295 59 4XX 0.00000 0.00000 0.00000 0.00770 60 4YY 0.00000 0.00000 0.00000 0.00037 0.00576 61 4ZZ 0.00000 0.00000 0.00000 0.00066 0.00141 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 0.00511 62 4XY 0.00000 0.00283 63 4XZ 0.00000 0.00000 0.00326 64 4YZ 0.00000 0.00000 0.00000 0.00106 Gross orbital populations: 1 1 1 Cl 1S 1.99864 2 2S 1.98873 3 2PX 1.99053 4 2PY 1.98622 5 2PZ 1.99099 6 3S 1.37305 7 3PX 1.31489 8 3PY 0.73741 9 3PZ 1.12882 10 4S 0.50271 11 4PX 1.13984 12 4PY 0.05704 13 4PZ 0.17898 14 5XX 0.06025 15 5YY 0.09040 16 5ZZ 0.02318 17 5XY 0.27348 18 5XZ 0.18949 19 5YZ 0.10848 20 2 F 1S 1.99294 21 2S 0.97743 22 2PX 1.29159 23 2PY 0.96736 24 2PZ 1.15688 25 3S 0.81080 26 3PX 0.63742 27 3PY 0.42047 28 3PZ 0.65429 29 4XX 0.01576 30 4YY 0.05218 31 4ZZ 0.02291 32 4XY 0.01414 33 4XZ 0.00714 34 4YZ 0.00989 35 3 F 1S 1.99321 36 2S 0.99728 37 2PX 1.01140 38 2PY 1.15632 39 2PZ 1.21517 40 3S 0.69082 41 3PX 0.48446 42 3PY 0.60004 43 3PZ 0.63828 44 4XX 0.04573 45 4YY 0.03353 46 4ZZ 0.02800 47 4XY 0.00936 48 4XZ 0.00865 49 4YZ 0.00562 50 4 F 1S 1.99321 51 2S 0.99728 52 2PX 1.01140 53 2PY 1.15632 54 2PZ 1.21517 55 3S 0.69082 56 3PX 0.48446 57 3PY 0.60004 58 3PZ 0.63828 59 4XX 0.04573 60 4YY 0.03353 61 4ZZ 0.02800 62 4XY 0.00936 63 4XZ 0.00865 64 4YZ 0.00562 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 19.515702 -0.251673 -1.065453 -1.065453 2 F -0.251673 9.226923 0.027973 0.027973 3 F -1.065453 0.027973 10.058757 -0.103438 4 F -1.065453 0.027973 -0.103438 10.058757 Mulliken charges: 1 1 Cl -0.133123 2 F -0.031196 3 F 0.082160 4 F 0.082160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.133123 2 F -0.031196 3 F 0.082160 4 F 0.082160 Electronic spatial extent (au): = 209.5623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8445 Z= -2.5776 Tot= 2.7124 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1974 YY= -24.7949 ZZ= -27.7793 XY= 0.0000 XZ= 0.0000 YZ= -0.5945 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2735 YY= 2.1289 ZZ= -0.8554 XY= 0.0000 XZ= 0.0000 YZ= -0.5945 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1428 ZZZ= -7.0883 XYY= 0.0000 XXY= -1.1560 XXZ= -3.5634 XZZ= 0.0000 YZZ= -0.1297 YYZ= -0.8246 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.5599 YYYY= -75.4466 ZZZZ= -32.4234 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4786 ZZZX= 0.0000 ZZZY= -0.4464 XXYY= -27.5187 XXZZ= -21.7202 YYZZ= -17.9105 XXYZ= -0.8487 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.493313080404D+02 E-N=-2.303047138583D+03 KE= 7.595537988602D+02 Symmetry A' KE= 6.029888418333D+02 Symmetry A" KE= 1.565649570268D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.813383 136.909404 2 O -24.799519 37.069863 3 O -24.799514 37.068041 4 O -24.792750 37.071615 5 O -9.704422 21.556371 6 O -7.471942 20.500866 7 O -7.457154 20.514535 8 O -7.453597 20.558604 9 O -1.585738 3.605721 10 O -1.428954 3.971663 11 O -1.423944 3.951868 12 O -0.843957 4.102672 13 O -0.734229 3.518097 14 O -0.732629 3.409536 15 O -0.712161 2.768266 16 O -0.608511 3.147213 17 O -0.606780 3.094075 18 O -0.554372 3.318760 19 O -0.551933 3.299970 20 O -0.509284 3.606821 21 O -0.315131 3.544275 22 O 0.056792 3.188664 23 V 0.071296 4.326465 24 V 0.094853 3.216609 25 V 0.290103 3.123965 26 V 0.361871 2.206901 27 V 0.406688 2.967314 28 V 0.421822 3.055769 29 V 0.710411 3.465418 30 V 0.717960 3.467315 31 V 0.835548 3.412029 32 V 0.930664 3.273513 33 V 0.938237 3.318500 34 V 1.084144 4.178518 35 V 1.102077 3.847561 36 V 1.105467 3.813977 37 V 1.227611 4.055991 38 V 1.233308 4.086668 39 V 1.248681 3.964622 40 V 1.256493 4.295906 41 V 1.398889 4.965631 42 V 1.400660 5.001455 43 V 1.513318 3.247825 44 V 1.514976 3.185695 45 V 1.643055 3.027354 46 V 1.715860 2.906528 47 V 1.730742 2.918615 48 V 1.738204 2.931390 49 V 1.880081 4.100508 50 V 1.883391 4.170828 51 V 1.934015 3.566213 52 V 1.948169 3.611728 53 V 2.030956 3.670408 54 V 2.040815 3.669107 55 V 2.274643 4.196942 56 V 2.343350 4.025414 57 V 2.352561 4.030257 58 V 2.991631 6.263263 59 V 3.179665 6.922388 60 V 3.189554 6.917954 61 V 4.182326 11.745366 62 V 4.192892 11.806363 63 V 4.230355 13.823432 64 V 4.843950 14.165686 Total kinetic energy from orbitals= 7.595537988602D+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: cg1417_clf3_optf_pop Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.39225 2 Cl 1 S Cor( 2S) 1.99976 -11.89014 3 Cl 1 S Val( 3S) 1.43789 -0.75402 4 Cl 1 S Ryd( 4S) 0.06273 0.57082 5 Cl 1 S Ryd( 5S) 0.00019 4.29443 6 Cl 1 px Cor( 2p) 1.99998 -7.44076 7 Cl 1 px Val( 3p) 1.85902 -0.24508 8 Cl 1 px Ryd( 4p) 0.18377 0.53154 9 Cl 1 py Cor( 2p) 1.99998 -7.45542 10 Cl 1 py Val( 3p) 0.60092 -0.23118 11 Cl 1 py Ryd( 4p) 0.03954 0.46275 12 Cl 1 pz Cor( 2p) 1.99995 -7.44642 13 Cl 1 pz Val( 3p) 1.33219 -0.34282 14 Cl 1 pz Ryd( 4p) 0.02762 0.39991 15 Cl 1 dxy Ryd( 3d) 0.08274 1.18688 16 Cl 1 dxz Ryd( 3d) 0.06820 1.02912 17 Cl 1 dyz Ryd( 3d) 0.03176 1.00221 18 Cl 1 dx2y2 Ryd( 3d) 0.03498 1.19982 19 Cl 1 dz2 Ryd( 3d) 0.02919 0.95261 20 F 2 S Cor( 1S) 1.99991 -24.54426 21 F 2 S Val( 2S) 1.83406 -1.38010 22 F 2 S Ryd( 4S) 0.00137 2.89886 23 F 2 S Ryd( 3S) 0.00056 2.74932 24 F 2 px Val( 2p) 1.96806 -0.52238 25 F 2 px Ryd( 3p) 0.00095 1.29753 26 F 2 py Val( 2p) 1.61570 -0.58629 27 F 2 py Ryd( 3p) 0.00070 1.96187 28 F 2 pz Val( 2p) 1.88189 -0.53182 29 F 2 pz Ryd( 3p) 0.00097 1.33413 30 F 2 dxy Ryd( 3d) 0.00623 1.98181 31 F 2 dxz Ryd( 3d) 0.00281 1.78709 32 F 2 dyz Ryd( 3d) 0.00701 2.07800 33 F 2 dx2y2 Ryd( 3d) 0.00772 2.13078 34 F 2 dz2 Ryd( 3d) 0.00281 1.88471 35 F 3 S Cor( 1S) 1.99994 -24.60044 36 F 3 S Val( 2S) 1.89745 -1.34765 37 F 3 S Ryd( 3S) 0.01844 2.47588 38 F 3 S Ryd( 4S) 0.00090 3.17862 39 F 3 px Val( 2p) 1.69269 -0.58980 40 F 3 px Ryd( 3p) 0.00096 1.69109 41 F 3 py Val( 2p) 1.86762 -0.55483 42 F 3 py Ryd( 3p) 0.00123 1.43327 43 F 3 pz Val( 2p) 1.93181 -0.54695 44 F 3 pz Ryd( 3p) 0.00095 1.32181 45 F 3 dxy Ryd( 3d) 0.00796 2.06649 46 F 3 dxz Ryd( 3d) 0.00637 1.97836 47 F 3 dyz Ryd( 3d) 0.00230 1.83957 48 F 3 dx2y2 Ryd( 3d) 0.00749 1.97924 49 F 3 dz2 Ryd( 3d) 0.00330 1.86379 50 F 4 S Cor( 1S) 1.99994 -24.60044 51 F 4 S Val( 2S) 1.89745 -1.34765 52 F 4 S Ryd( 3S) 0.01844 2.47588 53 F 4 S Ryd( 4S) 0.00090 3.17862 54 F 4 px Val( 2p) 1.69269 -0.58980 55 F 4 px Ryd( 3p) 0.00096 1.69109 56 F 4 py Val( 2p) 1.86762 -0.55483 57 F 4 py Ryd( 3p) 0.00123 1.43327 58 F 4 pz Val( 2p) 1.93181 -0.54695 59 F 4 pz Ryd( 3p) 0.00095 1.32181 60 F 4 dxy Ryd( 3d) 0.00796 2.06649 61 F 4 dxz Ryd( 3d) 0.00637 1.97836 62 F 4 dyz Ryd( 3d) 0.00230 1.83957 63 F 4 dx2y2 Ryd( 3d) 0.00749 1.97924 64 F 4 dz2 Ryd( 3d) 0.00330 1.86379 WARNING: Population inversion found on atom F 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.20959 9.99967 5.23003 0.56072 15.79041 F 2 -0.33074 1.99991 7.29970 0.03113 9.33074 F 3 -0.43942 1.99994 7.38957 0.04991 9.43942 F 4 -0.43942 1.99994 7.38957 0.04991 9.43942 ======================================================================= * Total * 0.00000 15.99946 27.30886 0.69167 44.00000 Natural Population -------------------------------------------------------- Core 15.99946 ( 99.9967% of 16) Valence 27.30886 ( 97.5317% of 28) Natural Minimal Basis 43.30833 ( 98.4280% of 44) Natural Rydberg Basis 0.69167 ( 1.5720% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.44)3p( 3.79)4S( 0.06)3d( 0.25)4p( 0.25) F 2 [core]2S( 1.83)2p( 5.47)3d( 0.03) F 3 [core]2S( 1.90)2p( 5.49)3S( 0.02)3d( 0.03) F 4 [core]2S( 1.90)2p( 5.49)3S( 0.02)3d( 0.03) 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 43.23876 0.76124 8 5 0 9 2 5 0.10 2(2) 1.90 43.23876 0.76124 8 5 0 9 2 5 0.10 3(1) 1.80 43.35354 0.64646 8 3 0 11 0 3 0.10 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99946 ( 99.997% of 16) Valence Lewis 27.35408 ( 97.693% of 28) ================== ============================ Total Lewis 43.35354 ( 98.531% of 44) ----------------------------------------------------- Valence non-Lewis 0.40545 ( 0.921% of 44) Rydberg non-Lewis 0.24102 ( 0.548% of 44) ================== ============================ Total non-Lewis 0.64646 ( 1.469% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99036) BD ( 1)Cl 1 - F 2 ( 28.99%) 0.5384*Cl 1 s( 19.06%)p 4.10( 78.13%)d 0.15( 2.80%) 0.0000 0.0000 -0.4190 0.1226 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.7691 0.2147 0.0000 0.3708 -0.0786 0.0000 0.0000 0.1352 0.0982 0.0121 ( 71.01%) 0.8427* F 2 s( 29.06%)p 2.42( 70.26%)d 0.02( 0.68%) 0.0000 -0.5387 0.0155 0.0114 0.0000 0.0000 0.8129 -0.0181 -0.2034 0.0080 0.0000 0.0000 0.0313 0.0685 0.0334 2. (1.93274) BD ( 1)Cl 1 - F 3 ( 19.62%) 0.4429*Cl 1 s( 15.41%)p 4.01( 61.78%)d 1.48( 22.81%) 0.0000 0.0000 0.3780 -0.1059 -0.0031 0.0000 -0.1720 0.4995 0.0000 -0.3843 0.1077 0.0000 -0.4153 0.0831 0.3324 0.3322 0.0825 0.0206 -0.0001 ( 80.38%) 0.8966* F 3 s( 23.25%)p 3.27( 76.06%)d 0.03( 0.69%) 0.0000 0.4817 0.0178 -0.0123 0.8218 -0.0131 0.2841 -0.0061 0.0653 -0.0070 0.0490 0.0187 0.0011 0.0507 -0.0398 3. (1.93274) BD ( 1)Cl 1 - F 4 ( 19.62%) 0.4429*Cl 1 s( 15.41%)p 4.01( 61.78%)d 1.48( 22.81%) 0.0000 0.0000 -0.3780 0.1059 0.0031 0.0000 -0.1720 0.4995 0.0000 0.3843 -0.1077 0.0000 0.4153 -0.0831 0.3324 0.3322 -0.0825 -0.0206 0.0001 ( 80.38%) 0.8966* F 4 s( 23.25%)p 3.27( 76.06%)d 0.03( 0.69%) 0.0000 -0.4817 -0.0178 0.0123 0.8218 -0.0131 -0.2841 0.0061 -0.0653 0.0070 0.0490 0.0187 -0.0011 -0.0507 0.0398 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. (1.99976) 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. (1.99995) 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. (1.99991) CR ( 1) F 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99994) CR ( 1) F 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) CR ( 1) F 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99486) LP ( 1)Cl 1 s( 52.99%)p 0.89( 46.98%)d 0.00( 0.03%) 0.0000 0.0000 0.7255 0.0591 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0549 0.0009 0.0001 0.6802 -0.0642 0.0000 0.0000 -0.0155 -0.0085 0.0011 13. (1.96120) LP ( 2)Cl 1 s( 0.00%)p 1.00( 97.35%)d 0.03( 2.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9697 0.1823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1303 0.0974 0.0000 0.0000 0.0000 14. (1.99392) LP ( 1) F 2 s( 67.76%)p 0.48( 32.19%)d 0.00( 0.05%) -0.0001 0.8231 0.0057 0.0062 0.0000 0.0000 0.4603 -0.0088 -0.3316 -0.0006 0.0000 0.0000 0.0171 0.0114 0.0053 15. (1.97287) LP ( 2) F 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0063 0.0000 0.0000 0.0000 0.0000 -0.0489 0.0036 0.0000 0.0000 0.0000 16. (1.89661) LP ( 3) F 2 s( 3.14%)p30.76( 96.54%)d 0.10( 0.32%) -0.0002 0.1770 0.0039 -0.0071 0.0000 0.0000 0.3470 0.0043 0.9191 0.0086 0.0000 0.0000 -0.0508 0.0156 0.0206 17. (1.99702) LP ( 1) F 3 s( 75.52%)p 0.32( 24.45%)d 0.00( 0.04%) 0.0000 0.8689 -0.0111 0.0061 -0.4504 0.0055 -0.1274 0.0043 -0.1591 0.0010 -0.0079 -0.0072 -0.0053 -0.0130 0.0064 18. (1.95431) LP ( 2) F 3 s( 0.75%)p99.99( 98.94%)d 0.41( 0.31%) 0.0002 0.0840 0.0187 -0.0096 -0.2619 -0.0065 0.4122 -0.0003 0.8665 0.0039 0.0179 0.0437 0.0209 -0.0187 0.0071 19. (1.88806) LP ( 3) F 3 s( 0.52%)p99.99( 99.11%)d 0.70( 0.36%) -0.0002 0.0722 -0.0045 -0.0022 0.2161 0.0022 -0.8537 -0.0055 0.4643 0.0062 -0.0402 0.0298 0.0027 0.0325 0.0091 20. (1.99702) LP ( 1) F 4 s( 75.52%)p 0.32( 24.45%)d 0.00( 0.04%) 0.0000 0.8689 -0.0111 0.0061 0.4504 -0.0055 -0.1274 0.0043 -0.1591 0.0010 0.0079 0.0072 -0.0053 -0.0130 0.0064 21. (1.95431) LP ( 2) F 4 s( 0.75%)p99.99( 98.94%)d 0.41( 0.31%) 0.0002 0.0840 0.0187 -0.0096 0.2619 0.0065 0.4122 -0.0003 0.8665 0.0039 -0.0179 -0.0437 0.0209 -0.0187 0.0071 22. (1.88806) LP ( 3) F 4 s( 0.52%)p99.99( 99.11%)d 0.70( 0.36%) -0.0002 0.0722 -0.0045 -0.0022 -0.2161 -0.0022 -0.8537 -0.0055 0.4643 0.0062 0.0402 -0.0298 0.0027 0.0325 0.0091 23. (0.06599) RY*( 1)Cl 1 s( 53.22%)p 0.04( 2.26%)d 0.84( 44.51%) 0.0000 0.0000 0.0714 0.7260 0.0009 0.0000 0.0000 0.0000 0.0000 0.0200 -0.0095 0.0000 -0.1317 0.0693 0.0000 0.0000 -0.0525 0.1205 0.6541 24. (0.04603) RY*( 2)Cl 1 s( 1.05%)p16.98( 17.86%)d77.09( 81.09%) 0.0000 0.0000 -0.0240 0.0997 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.2322 -0.3526 0.0000 -0.0187 -0.0071 0.0000 0.0000 -0.2551 -0.8631 0.0294 25. (0.03236) RY*( 3)Cl 1 s( 0.00%)p 1.00( 5.03%)d18.89( 94.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.2234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8324 -0.5068 0.0000 0.0000 0.0000 26. (0.02634) RY*( 4)Cl 1 s( 0.66%)p 9.25( 6.12%)d99.99( 93.22%) 0.0000 0.0000 0.0023 0.0813 0.0018 0.0000 0.0000 0.0000 0.0000 0.1782 0.1698 0.0000 0.0213 0.0114 0.0000 0.0000 0.8904 -0.3700 0.0493 27. (0.01091) RY*( 5)Cl 1 s( 0.00%)p 1.00( 41.80%)d 1.39( 58.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 -0.6463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2629 0.7162 0.0000 0.0000 0.0000 28. (0.00384) RY*( 6)Cl 1 s( 33.72%)p 0.91( 30.68%)d 1.06( 35.59%) 0.0000 0.0000 0.0770 0.5350 -0.2123 0.0000 0.0000 0.0000 0.0000 -0.0009 -0.0655 0.0000 -0.1750 -0.5215 0.0000 0.0000 0.0347 0.0649 -0.5921 29. (0.00294) RY*( 7)Cl 1 s( 0.39%)p99.99( 80.10%)d50.62( 19.51%) 0.0000 0.0000 0.0057 0.0608 -0.0114 0.0000 0.0000 0.0000 0.0000 0.1546 0.8791 0.0000 -0.0172 -0.0639 0.0000 0.0000 -0.3250 -0.2978 -0.0280 30. (0.00004) RY*( 8)Cl 1 s( 11.61%)p 5.85( 67.89%)d 1.77( 20.49%) 31. (0.00000) RY*( 9)Cl 1 s( 96.47%)p 0.02( 2.23%)d 0.01( 1.30%) 32. (0.00494) RY*( 1) F 2 s( 0.00%)p 1.00( 15.48%)d 5.46( 84.52%) 0.0000 0.0000 0.0000 0.0000 -0.0263 -0.3926 0.0000 0.0000 0.0000 0.0000 -0.5336 0.7486 0.0000 0.0000 0.0000 33. (0.00195) RY*( 2) F 2 s( 51.64%)p 0.69( 35.81%)d 0.24( 12.55%) 0.0000 -0.0005 0.6793 -0.2342 0.0000 0.0000 0.0013 -0.0364 0.0066 0.5973 0.0000 0.0000 0.1516 -0.1182 -0.2976 34. (0.00037) RY*( 3) F 2 s( 56.28%)p 0.38( 21.52%)d 0.39( 22.20%) 0.0000 0.0133 0.5289 0.5319 0.0000 0.0000 -0.0491 -0.3966 0.0034 -0.2356 0.0000 0.0000 -0.1577 0.4291 0.1138 35. (0.00021) RY*( 4) F 2 s( 0.00%)p 1.00( 45.39%)d 1.20( 54.61%) 0.0000 0.0000 0.0000 0.0000 -0.0390 0.6726 0.0000 0.0000 0.0000 0.0000 -0.7209 -0.1626 0.0000 0.0000 0.0000 36. (0.00014) RY*( 5) F 2 s( 0.11%)p99.99( 16.72%)d99.99( 83.17%) 0.0000 -0.0158 -0.0193 0.0214 0.0000 0.0000 0.0474 -0.1018 0.0010 -0.3932 0.0000 0.0000 -0.1949 -0.1454 -0.8789 37. (0.00009) RY*( 6) F 2 s( 35.96%)p 0.09( 3.28%)d 1.69( 60.76%) 38. (0.00004) RY*( 7) F 2 s( 0.00%)p 1.00( 39.37%)d 1.54( 60.63%) 39. (0.00003) RY*( 8) F 2 s( 32.03%)p 1.32( 42.12%)d 0.81( 25.85%) 40. (0.00000) RY*( 9) F 2 s( 18.77%)p 3.28( 61.50%)d 1.05( 19.72%) 41. (0.00000) RY*(10) F 2 s( 5.26%)p 3.81( 20.04%)d14.21( 74.70%) 42. (0.02013) RY*( 1) F 3 s( 83.30%)p 0.10( 8.00%)d 0.10( 8.70%) 0.0000 0.0002 0.9113 0.0503 -0.0114 0.1601 -0.0066 0.2139 -0.0036 0.0919 -0.0946 -0.0943 -0.2422 0.0923 -0.0448 43. (0.00143) RY*( 2) F 3 s( 24.46%)p 1.78( 43.52%)d 1.31( 32.02%) 0.0000 0.0087 -0.0712 0.4894 0.0297 -0.0268 0.0247 0.2218 0.0081 -0.6194 -0.3058 0.1081 -0.2457 -0.0688 0.3872 44. (0.00028) RY*( 3) F 3 s( 3.54%)p12.50( 44.21%)d14.77( 52.25%) 0.0000 -0.0004 0.0245 0.1865 -0.0216 0.3779 0.0305 -0.5265 0.0049 -0.1438 -0.3324 -0.1693 0.2796 0.5474 -0.0743 45. (0.00016) RY*( 4) F 3 s( 5.21%)p 3.30( 17.18%)d14.90( 77.62%) 0.0000 0.0057 0.1808 -0.1391 0.0245 0.3588 -0.0074 0.0880 -0.0344 -0.1828 -0.1347 0.4237 0.6200 -0.4402 -0.0193 46. (0.00015) RY*( 5) F 3 s( 1.17%)p 9.34( 10.92%)d75.21( 87.91%) 0.0000 0.0099 0.0914 -0.0568 0.0255 0.0317 0.0074 -0.1171 -0.0108 0.3061 0.1393 -0.0686 0.1892 0.0513 0.9036 47. (0.00011) RY*( 6) F 3 s( 7.38%)p 1.46( 10.76%)d11.09( 81.85%) 0.0000 -0.0203 0.1759 0.2061 -0.0552 -0.1904 -0.0360 -0.0749 -0.0313 -0.2458 0.6571 0.4673 0.1385 0.3842 -0.0396 48. (0.00005) RY*( 7) F 3 s( 32.16%)p 0.63( 20.21%)d 1.48( 47.63%) 49. (0.00003) RY*( 8) F 3 s( 2.34%)p11.71( 27.43%)d29.99( 70.23%) 50. (0.00003) RY*( 9) F 3 s( 25.94%)p 2.22( 57.53%)d 0.64( 16.53%) 51. (0.00000) RY*(10) F 3 s( 14.46%)p 4.27( 61.67%)d 1.65( 23.87%) 52. (0.02013) RY*( 1) F 4 s( 83.30%)p 0.10( 8.00%)d 0.10( 8.70%) 0.0000 0.0002 0.9113 0.0503 0.0114 -0.1601 -0.0066 0.2139 -0.0036 0.0919 0.0946 0.0943 -0.2422 0.0923 -0.0448 53. (0.00143) RY*( 2) F 4 s( 24.46%)p 1.78( 43.52%)d 1.31( 32.02%) 0.0000 0.0087 -0.0712 0.4894 -0.0297 0.0268 0.0247 0.2218 0.0081 -0.6194 0.3058 -0.1081 -0.2457 -0.0688 0.3872 54. (0.00028) RY*( 3) F 4 s( 3.54%)p12.50( 44.21%)d14.77( 52.25%) 0.0000 -0.0004 0.0245 0.1865 0.0216 -0.3779 0.0305 -0.5265 0.0049 -0.1438 0.3324 0.1693 0.2796 0.5474 -0.0743 55. (0.00016) RY*( 4) F 4 s( 5.21%)p 3.30( 17.18%)d14.90( 77.62%) 0.0000 0.0057 0.1808 -0.1391 -0.0245 -0.3588 -0.0074 0.0880 -0.0344 -0.1828 0.1347 -0.4237 0.6200 -0.4402 -0.0193 56. (0.00015) RY*( 5) F 4 s( 1.17%)p 9.34( 10.92%)d75.21( 87.91%) 0.0000 0.0099 0.0914 -0.0568 -0.0255 -0.0317 0.0074 -0.1171 -0.0108 0.3061 -0.1393 0.0686 0.1892 0.0513 0.9036 57. (0.00011) RY*( 6) F 4 s( 7.38%)p 1.46( 10.76%)d11.09( 81.85%) 0.0000 -0.0203 0.1759 0.2061 0.0552 0.1904 -0.0360 -0.0749 -0.0313 -0.2458 -0.6571 -0.4673 0.1385 0.3842 -0.0396 58. (0.00005) RY*( 7) F 4 s( 32.16%)p 0.63( 20.21%)d 1.48( 47.63%) 59. (0.00003) RY*( 8) F 4 s( 2.34%)p11.71( 27.43%)d29.99( 70.23%) 60. (0.00003) RY*( 9) F 4 s( 25.94%)p 2.22( 57.53%)d 0.64( 16.53%) 61. (0.00000) RY*(10) F 4 s( 14.46%)p 4.27( 61.67%)d 1.65( 23.87%) 62. (0.15961) BD*( 1)Cl 1 - F 2 ( 71.01%) 0.8427*Cl 1 s( 19.06%)p 4.10( 78.13%)d 0.15( 2.80%) 0.0000 0.0000 -0.4190 0.1226 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.7691 0.2147 0.0000 0.3708 -0.0786 0.0000 0.0000 0.1352 0.0982 0.0121 ( 28.99%) -0.5384* F 2 s( 29.06%)p 2.42( 70.26%)d 0.02( 0.68%) 0.0000 -0.5387 0.0155 0.0114 0.0000 0.0000 0.8129 -0.0181 -0.2034 0.0080 0.0000 0.0000 0.0313 0.0685 0.0334 63. (0.12292) BD*( 1)Cl 1 - F 3 ( 80.38%) 0.8966*Cl 1 s( 15.41%)p 4.01( 61.78%)d 1.48( 22.81%) 0.0000 0.0000 0.3780 -0.1059 -0.0031 0.0000 -0.1720 0.4995 0.0000 -0.3843 0.1077 0.0000 -0.4153 0.0831 0.3324 0.3322 0.0825 0.0206 -0.0001 ( 19.62%) -0.4429* F 3 s( 23.25%)p 3.27( 76.06%)d 0.03( 0.69%) 0.0000 0.4817 0.0178 -0.0123 0.8218 -0.0131 0.2841 -0.0061 0.0653 -0.0070 0.0490 0.0187 0.0011 0.0507 -0.0398 64. (0.12292) BD*( 1)Cl 1 - F 4 ( 80.38%) 0.8966*Cl 1 s( 15.41%)p 4.01( 61.78%)d 1.48( 22.81%) 0.0000 0.0000 -0.3780 0.1059 0.0031 0.0000 -0.1720 0.4995 0.0000 0.3843 -0.1077 0.0000 0.4153 -0.0831 0.3324 0.3322 -0.0825 -0.0206 0.0001 ( 19.62%) -0.4429* F 4 s( 23.25%)p 3.27( 76.06%)d 0.03( 0.69%) 0.0000 -0.4817 -0.0178 0.0123 0.8218 -0.0131 -0.2841 0.0061 -0.0653 0.0070 0.0490 0.0187 -0.0011 -0.0507 0.0398 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 2 109.5 90.0 117.8 90.0 8.3 76.2 270.0 5.7 2. BD ( 1)Cl 1 - F 3 109.5 210.0 127.8 319.8 92.8 86.1 19.0 18.9 3. BD ( 1)Cl 1 - F 4 109.5 330.0 127.8 220.2 92.8 86.1 161.0 18.9 12. LP ( 1)Cl 1 -- -- 5.0 270.0 -- -- -- -- 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 1) F 2 -- -- 126.3 90.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 20.7 90.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 29.5 123.1 -- -- -- -- 19. LP ( 3) F 3 -- -- 62.0 284.3 -- -- -- -- 21. LP ( 2) F 4 -- -- 29.5 56.9 -- -- -- -- 22. LP ( 3) F 4 -- -- 62.0 255.7 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 109.5 90.0 117.8 90.0 8.3 76.2 270.0 5.7 63. BD*( 1)Cl 1 - F 3 109.5 210.0 127.8 319.8 92.8 86.1 19.0 18.9 64. BD*( 1)Cl 1 - F 4 109.5 330.0 127.8 220.2 92.8 86.1 161.0 18.9 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 / 24. RY*( 2)Cl 1 1.16 2.41 0.048 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 3.62 1.93 0.077 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 3.62 1.93 0.077 2. BD ( 1)Cl 1 - F 3 / 25. RY*( 3)Cl 1 0.52 2.09 0.030 2. BD ( 1)Cl 1 - F 3 / 27. RY*( 5)Cl 1 1.12 2.02 0.043 2. BD ( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 2.01 3.33 0.074 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 1.72 3.17 0.067 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 2.49 1.43 0.055 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 75.74 1.70 0.325 3. BD ( 1)Cl 1 - F 4 / 25. RY*( 3)Cl 1 0.52 2.09 0.030 3. BD ( 1)Cl 1 - F 4 / 27. RY*( 5)Cl 1 1.12 2.02 0.043 3. BD ( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 2.01 3.33 0.074 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 1.72 3.17 0.067 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 2.49 1.43 0.055 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 75.74 1.70 0.325 5. CR ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 0.78 12.19 0.091 5. CR ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 1.62 12.46 0.131 5. CR ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 1.62 12.46 0.131 9. CR ( 1) F 2 / 24. RY*( 2)Cl 1 1.26 25.59 0.162 9. CR ( 1) F 2 / 26. RY*( 4)Cl 1 0.64 25.40 0.114 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 2.45 25.17 0.229 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 2.45 25.17 0.229 12. LP ( 1)Cl 1 / 23. RY*( 1)Cl 1 3.41 1.20 0.058 12. LP ( 1)Cl 1 / 33. RY*( 2) F 2 1.78 2.72 0.062 12. LP ( 1)Cl 1 / 42. RY*( 1) F 3 1.51 2.79 0.058 12. LP ( 1)Cl 1 / 43. RY*( 2) F 3 2.29 2.46 0.067 12. LP ( 1)Cl 1 / 52. RY*( 1) F 4 1.51 2.79 0.058 12. LP ( 1)Cl 1 / 53. RY*( 2) F 4 2.29 2.46 0.067 12. LP ( 1)Cl 1 / 63. BD*( 1)Cl 1 - F 3 1.29 1.16 0.036 12. LP ( 1)Cl 1 / 64. BD*( 1)Cl 1 - F 4 1.29 1.16 0.036 13. LP ( 2)Cl 1 / 27. RY*( 5)Cl 1 0.92 1.10 0.029 13. LP ( 2)Cl 1 / 32. RY*( 1) F 2 3.36 1.94 0.073 13. LP ( 2)Cl 1 / 42. RY*( 1) F 3 23.65 2.41 0.214 13. LP ( 2)Cl 1 / 43. RY*( 2) F 3 0.92 2.08 0.039 13. LP ( 2)Cl 1 / 47. RY*( 6) F 3 0.86 2.25 0.040 13. LP ( 2)Cl 1 / 52. RY*( 1) F 4 23.65 2.41 0.214 13. LP ( 2)Cl 1 / 53. RY*( 2) F 4 0.92 2.08 0.039 13. LP ( 2)Cl 1 / 57. RY*( 6) F 4 0.86 2.25 0.040 14. LP ( 1) F 2 / 23. RY*( 1)Cl 1 1.00 1.69 0.037 14. LP ( 1) F 2 / 24. RY*( 2)Cl 1 0.81 2.13 0.038 14. LP ( 1) F 2 / 28. RY*( 6)Cl 1 0.97 1.99 0.039 14. LP ( 1) F 2 / 29. RY*( 7)Cl 1 1.90 1.71 0.051 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 11.87 1.48 0.119 15. LP ( 2) F 2 / 35. RY*( 4) F 2 0.52 2.31 0.031 15. LP ( 2) F 2 / 63. BD*( 1)Cl 1 - F 3 2.39 1.09 0.047 15. LP ( 2) F 2 / 64. BD*( 1)Cl 1 - F 4 2.39 1.09 0.047 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 9.44 1.15 0.094 16. LP ( 3) F 2 / 26. RY*( 4)Cl 1 10.59 1.41 0.111 16. LP ( 3) F 2 / 28. RY*( 6)Cl 1 0.76 1.45 0.030 16. LP ( 3) F 2 / 41. RY*( 10) F 2 0.72 2.54 0.039 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 7.75 1.12 0.083 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 7.75 1.12 0.083 17. LP ( 1) F 3 / 26. RY*( 4)Cl 1 0.59 1.99 0.031 17. LP ( 1) F 3 / 28. RY*( 6)Cl 1 1.53 2.04 0.050 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 2.29 1.70 0.057 18. LP ( 2) F 3 / 23. RY*( 1)Cl 1 7.84 1.15 0.085 18. LP ( 2) F 3 / 24. RY*( 2)Cl 1 5.17 1.59 0.081 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 1.49 1.50 0.042 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 4.65 1.41 0.073 18. LP ( 2) F 3 / 27. RY*( 5)Cl 1 1.54 1.43 0.042 18. LP ( 2) F 3 / 42. RY*( 1) F 3 1.37 2.74 0.055 18. LP ( 2) F 3 / 43. RY*( 2) F 3 0.85 2.41 0.041 18. LP ( 2) F 3 / 45. RY*( 4) F 3 0.92 2.35 0.042 18. LP ( 2) F 3 / 47. RY*( 6) F 3 0.65 2.59 0.037 18. LP ( 2) F 3 / 63. BD*( 1)Cl 1 - F 3 6.34 1.11 0.076 18. LP ( 2) F 3 / 64. BD*( 1)Cl 1 - F 4 6.63 1.11 0.078 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.55 1.15 0.049 19. LP ( 3) F 3 / 24. RY*( 2)Cl 1 3.80 1.59 0.071 19. LP ( 3) F 3 / 25. RY*( 3)Cl 1 6.42 1.50 0.090 19. LP ( 3) F 3 / 29. RY*( 7)Cl 1 0.53 1.17 0.023 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 29.21 0.85 0.142 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.24 1.11 0.045 20. LP ( 1) F 4 / 26. RY*( 4)Cl 1 0.59 1.99 0.031 20. LP ( 1) F 4 / 28. RY*( 6)Cl 1 1.53 2.04 0.050 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 2.29 1.70 0.057 21. LP ( 2) F 4 / 23. RY*( 1)Cl 1 7.84 1.15 0.085 21. LP ( 2) F 4 / 24. RY*( 2)Cl 1 5.17 1.59 0.081 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 1.49 1.50 0.042 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 4.65 1.41 0.073 21. LP ( 2) F 4 / 27. RY*( 5)Cl 1 1.54 1.43 0.042 21. LP ( 2) F 4 / 52. RY*( 1) F 4 1.37 2.74 0.055 21. LP ( 2) F 4 / 53. RY*( 2) F 4 0.85 2.41 0.041 21. LP ( 2) F 4 / 55. RY*( 4) F 4 0.92 2.35 0.042 21. LP ( 2) F 4 / 57. RY*( 6) F 4 0.65 2.59 0.037 21. LP ( 2) F 4 / 63. BD*( 1)Cl 1 - F 3 6.63 1.11 0.078 21. LP ( 2) F 4 / 64. BD*( 1)Cl 1 - F 4 6.34 1.11 0.076 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.55 1.15 0.049 22. LP ( 3) F 4 / 24. RY*( 2)Cl 1 3.80 1.59 0.071 22. LP ( 3) F 4 / 25. RY*( 3)Cl 1 6.42 1.50 0.090 22. LP ( 3) F 4 / 29. RY*( 7)Cl 1 0.53 1.17 0.023 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 29.21 0.85 0.142 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.24 1.11 0.045 62. BD*( 1)Cl 1 - F 2 / 23. RY*( 1)Cl 1 11.22 0.31 0.156 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 24.91 0.74 0.379 62. BD*( 1)Cl 1 - F 2 / 26. RY*( 4)Cl 1 2.50 0.56 0.110 62. BD*( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 1.19 0.33 0.062 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 1.12 0.31 0.059 62. BD*( 1)Cl 1 - F 2 / 34. RY*( 3) F 2 0.93 1.67 0.124 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 2.79 0.27 0.065 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 2.79 0.27 0.065 63. BD*( 1)Cl 1 - F 3 / 23. RY*( 1)Cl 1 42.09 0.04 0.115 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 7.56 0.48 0.184 63. BD*( 1)Cl 1 - F 3 / 25. RY*( 3)Cl 1 7.27 0.39 0.171 63. BD*( 1)Cl 1 - F 3 / 26. RY*( 4)Cl 1 1.27 0.29 0.063 63. BD*( 1)Cl 1 - F 3 / 27. RY*( 5)Cl 1 14.23 0.32 0.233 63. BD*( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 1.04 0.06 0.028 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 5.59 0.04 0.055 63. BD*( 1)Cl 1 - F 3 / 38. RY*( 7) F 2 0.51 1.00 0.081 63. BD*( 1)Cl 1 - F 3 / 42. RY*( 1) F 3 1.15 1.63 0.144 63. BD*( 1)Cl 1 - F 3 / 43. RY*( 2) F 3 2.10 1.30 0.187 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 3.21 1.47 0.247 63. BD*( 1)Cl 1 - F 3 / 48. RY*( 7) F 3 0.63 1.81 0.121 63. BD*( 1)Cl 1 - F 3 / 50. RY*( 9) F 3 0.64 2.29 0.138 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 1.41 1.63 0.160 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 1.04 1.47 0.141 64. BD*( 1)Cl 1 - F 4 / 23. RY*( 1)Cl 1 42.09 0.04 0.115 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 7.56 0.48 0.184 64. BD*( 1)Cl 1 - F 4 / 25. RY*( 3)Cl 1 7.27 0.39 0.171 64. BD*( 1)Cl 1 - F 4 / 26. RY*( 4)Cl 1 1.27 0.29 0.063 64. BD*( 1)Cl 1 - F 4 / 27. RY*( 5)Cl 1 14.23 0.32 0.233 64. BD*( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 1.04 0.06 0.028 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 5.59 0.04 0.055 64. BD*( 1)Cl 1 - F 4 / 38. RY*( 7) F 2 0.51 1.00 0.081 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 1.41 1.63 0.160 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 1.04 1.47 0.141 64. BD*( 1)Cl 1 - F 4 / 52. RY*( 1) F 4 1.15 1.63 0.144 64. BD*( 1)Cl 1 - F 4 / 53. RY*( 2) F 4 2.10 1.30 0.187 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 3.21 1.47 0.247 64. BD*( 1)Cl 1 - F 4 / 58. RY*( 7) F 4 0.63 1.81 0.121 64. BD*( 1)Cl 1 - F 4 / 60. RY*( 9) F 4 0.64 2.29 0.138 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.99036 -1.36870 63(g),64(g),24(g),62(g) 2. BD ( 1)Cl 1 - F 3 1.93274 -1.13231 64(g),62(g),52(v),57(v) 27(g),25(g) 3. BD ( 1)Cl 1 - F 4 1.93274 -1.13231 63(g),62(g),42(v),47(v) 27(g),25(g) 4. CR ( 1)Cl 1 2.00000 -99.39225 5. CR ( 2)Cl 1 1.99976 -11.89011 63(g),64(g),62(g) 6. CR ( 3)Cl 1 1.99998 -7.44076 7. CR ( 4)Cl 1 1.99998 -7.45542 8. CR ( 5)Cl 1 1.99995 -7.44640 9. CR ( 1) F 2 1.99991 -24.54491 24(v),26(v) 10. CR ( 1) F 3 1.99994 -24.60058 64(v) 11. CR ( 1) F 4 1.99994 -24.60058 63(v) 12. LP ( 1)Cl 1 1.99486 -0.59524 23(g),43(v),53(v),33(v) 42(v),52(v),63(g),64(g) 13. LP ( 2)Cl 1 1.96120 -0.21436 42(v),52(v),32(v),43(v) 53(v),27(g),47(v),57(v) 14. LP ( 1) F 2 1.99392 -1.09022 29(v),23(v),28(v),24(v) 15. LP ( 2) F 2 1.97287 -0.52535 25(v),63(v),64(v),35(g) 16. LP ( 3) F 2 1.89661 -0.55044 26(v),23(v),63(v),64(v) 28(v),41(g) 17. LP ( 1) F 3 1.99702 -1.13285 64(v),28(v),26(v) 18. LP ( 2) F 3 1.95431 -0.54678 23(v),64(v),63(g),24(v) 26(v),27(v),25(v),42(g) 45(g),43(g),47(g) 19. LP ( 3) F 3 1.88806 -0.54854 62(v),25(v),24(v),23(v) 64(v),29(v) 20. LP ( 1) F 4 1.99702 -1.13285 63(v),28(v),26(v) 21. LP ( 2) F 4 1.95431 -0.54678 23(v),63(v),64(g),24(v) 26(v),27(v),25(v),52(g) 55(g),53(g),57(g) 22. LP ( 3) F 4 1.88806 -0.54854 62(v),25(v),24(v),23(v) 63(v),29(v) 23. RY*( 1)Cl 1 0.06599 0.60325 24. RY*( 2)Cl 1 0.04603 1.04213 25. RY*( 3)Cl 1 0.03236 0.95631 26. RY*( 4)Cl 1 0.02634 0.85900 27. RY*( 5)Cl 1 0.01091 0.88688 28. RY*( 6)Cl 1 0.00384 0.90406 29. RY*( 7)Cl 1 0.00294 0.62455 30. RY*( 8)Cl 1 0.00004 0.60723 31. RY*( 9)Cl 1 0.00000 4.09213 32. RY*( 1) F 2 0.00494 1.72268 33. RY*( 2) F 2 0.00195 2.12811 34. RY*( 3) F 2 0.00037 1.96322 35. RY*( 4) F 2 0.00021 1.78463 36. RY*( 5) F 2 0.00014 1.89847 37. RY*( 6) F 2 0.00009 2.83162 38. RY*( 7) F 2 0.00004 1.56209 39. RY*( 8) F 2 0.00003 2.81271 40. RY*( 9) F 2 0.00000 1.41471 41. RY*( 10) F 2 0.00000 1.99395 42. RY*( 1) F 3 0.02013 2.19436 43. RY*( 2) F 3 0.00143 1.86142 44. RY*( 3) F 3 0.00028 1.74111 45. RY*( 4) F 3 0.00016 1.80711 46. RY*( 5) F 3 0.00015 1.79393 47. RY*( 6) F 3 0.00011 2.03958 48. RY*( 7) F 3 0.00005 2.37582 49. RY*( 8) F 3 0.00003 1.71186 50. RY*( 9) F 3 0.00003 2.85203 51. RY*( 10) F 3 0.00000 1.45633 52. RY*( 1) F 4 0.02013 2.19436 53. RY*( 2) F 4 0.00143 1.86142 54. RY*( 3) F 4 0.00028 1.74111 55. RY*( 4) F 4 0.00016 1.80711 56. RY*( 5) F 4 0.00015 1.79393 57. RY*( 6) F 4 0.00011 2.03958 58. RY*( 7) F 4 0.00005 2.37582 59. RY*( 8) F 4 0.00003 1.71186 60. RY*( 9) F 4 0.00003 2.85203 61. RY*( 10) F 4 0.00000 1.45633 62. BD*( 1)Cl 1 - F 2 0.15961 0.29747 24(g),23(g),26(g),63(g) 64(g),29(g),30(g),34(g) 63. BD*( 1)Cl 1 - F 3 0.12292 0.56608 64(g),23(g),27(g),25(g) 30(g),24(g),47(g),43(g) 62(g),52(v),26(g),57(v) 29(g),42(g),50(g),48(g) 38(v) 64. BD*( 1)Cl 1 - F 4 0.12292 0.56608 63(g),23(g),27(g),25(g) 30(g),24(g),57(g),53(g) 62(g),42(v),26(g),47(v) 29(g),52(g),60(g),58(g) 38(v) ------------------------------- Total Lewis 43.35354 ( 98.5308%) Valence non-Lewis 0.40545 ( 0.9215%) Rydberg non-Lewis 0.24102 ( 0.5478%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 Density matrix has only Abelian symmetry. Density matrix has only Abelian symmetry. 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 -1.074040279 -0.276658364 0.000000008 2 9 0.292795789 -0.532940574 0.000000015 3 9 0.390622245 0.404799481 0.430346414 4 9 0.390622245 0.404799457 -0.430346436 ------------------------------------------------------------------- Cartesian Forces: Max 1.074040279 RMS 0.465756570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.672408934 RMS 0.471729580 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 2.25800 R2 0.00000 2.25800 R3 0.00000 0.00000 2.25800 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 0.05793 ITU= 0 Eigenvalues --- 0.11703 0.25000 0.25000 2.25800 2.25800 Eigenvalues --- 2.25800 RFO step: Lambda=-7.34910773D-01 EMin= 1.17031057D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.10573443 RMS(Int)= 0.02093580 Iteration 2 RMS(Cart)= 0.02709076 RMS(Int)= 0.00909072 Iteration 3 RMS(Cart)= 0.00048986 RMS(Int)= 0.00907652 Iteration 4 RMS(Cart)= 0.00001198 RMS(Int)= 0.00907651 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00907651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43775 0.60006 0.00000 0.09650 0.09650 2.53425 R2 2.43775 0.67241 0.00000 0.10813 0.10813 2.54588 R3 2.43775 0.67241 0.00000 0.10813 0.10813 2.54588 A1 1.91063 0.06950 0.00000 0.02347 0.00666 1.91729 A2 1.91063 -0.08520 0.00000 -0.04688 -0.05057 1.86007 A3 1.91063 -0.46632 0.00000 -0.23313 -0.23887 1.67176 D1 -2.09440 0.25262 0.00000 0.14272 0.12699 -1.96740 Item Value Threshold Converged? Maximum Force 0.672409 0.000450 NO RMS Force 0.471730 0.000300 NO Maximum Displacement 0.176247 0.001800 NO RMS Displacement 0.123054 0.001200 NO Predicted change in Energy=-3.067287D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.114938 -0.218150 0.011928 2 9 0 -0.572126 -1.444041 -0.019700 3 9 0 -0.557185 0.503746 1.003284 4 9 0 -0.552439 0.477314 -0.995511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.341065 0.000000 3 F 1.347222 2.200135 0.000000 4 F 1.347222 2.155041 1.998975 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C03V [C3(Cl1),3SGV(F1)] New FWG=C01 [X(Cl1F3)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.047561 0.018355 0.338743 2 9 0 1.253763 0.111426 -0.239936 3 9 0 -0.792497 0.919099 -0.207124 4 9 0 -0.551103 -1.065196 -0.192789 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3621388 9.3120408 5.9110062 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 241.3817585128 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= 2.95D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.743979 0.016339 -0.007126 0.667965 Ang= 83.86 deg. 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 canonical form, NReq=3083911. 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) = -758.874005406 A.U. after 17 cycles NFock= 17 Conv=0.66D-08 -V/T= 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.835414224 -0.245558755 0.064859565 2 9 0.231527162 -0.369455820 -0.052270613 3 9 0.289610404 0.335631365 0.288647784 4 9 0.314276659 0.279383210 -0.301236736 ------------------------------------------------------------------- Cartesian Forces: Max 0.835414224 RMS 0.353867436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.512146666 RMS 0.346752262 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= -3.03D-01 DEPred=-3.07D-01 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8812D-01 Trust test= 9.89D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 2.00062 R2 -0.33278 1.84260 R3 -0.31418 -0.39759 1.87949 A1 0.02838 0.02652 0.02873 0.25383 A2 0.16877 0.16660 0.17603 0.01669 0.31828 A3 -0.09982 -0.07191 -0.08865 -0.02809 -0.13271 D1 0.22667 0.21411 0.23083 0.02902 0.12514 A3 D1 A3 0.43073 D1 -0.21527 0.27717 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15373 0.20919 0.46383 1.40795 2.25800 Eigenvalues --- 2.26575 RFO step: Lambda=-2.83729227D-01 EMin= 1.53726670D-01 Quartic linear search produced a step of 1.57764. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.19262015 RMS(Int)= 0.12811532 Iteration 2 RMS(Cart)= 0.12459091 RMS(Int)= 0.06344791 Iteration 3 RMS(Cart)= 0.03155849 RMS(Int)= 0.06032224 Iteration 4 RMS(Cart)= 0.00260084 RMS(Int)= 0.06030271 Iteration 5 RMS(Cart)= 0.00037989 RMS(Int)= 0.06030239 Iteration 6 RMS(Cart)= 0.00006661 RMS(Int)= 0.06030238 Iteration 7 RMS(Cart)= 0.00001200 RMS(Int)= 0.06030238 Iteration 8 RMS(Cart)= 0.00000218 RMS(Int)= 0.06030238 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.06030238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53425 0.43267 0.15224 0.12242 0.27466 2.80891 R2 2.54588 0.51215 0.17060 0.15829 0.32889 2.87477 R3 2.54588 0.50070 0.17060 0.14944 0.32004 2.86592 A1 1.91729 0.04955 0.01050 0.22897 0.12755 2.04484 A2 1.86007 -0.17014 -0.07978 -0.35790 -0.41218 1.44789 A3 1.67176 -0.31563 -0.37685 0.10612 -0.24672 1.42504 D1 -1.96740 0.10215 0.20035 -0.19968 -0.10749 -2.07489 Item Value Threshold Converged? Maximum Force 0.512147 0.000450 NO RMS Force 0.346752 0.000300 NO Maximum Displacement 0.440822 0.001800 NO RMS Displacement 0.311292 0.001200 NO Predicted change in Energy=-4.534932D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.278243 -0.281455 0.161864 2 9 0 -0.529917 -1.500230 -0.243118 3 9 0 -0.537172 0.737018 1.014953 4 9 0 -0.451355 0.363536 -0.933699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.486410 0.000000 3 F 1.521262 2.566725 0.000000 4 F 1.516580 1.989145 1.985976 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.018006 0.293822 0.404512 2 9 0 1.276441 0.293850 -0.386536 3 9 0 -1.290139 0.316830 -0.371675 4 9 0 -0.020313 -1.165677 -0.005867 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6006027 6.8499123 5.3210863 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 220.9084979555 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= 4.46D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968533 0.147329 -0.021206 -0.199468 Ang= 28.82 deg. 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 canonical form, NReq=3083911. 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) = -759.280473608 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.220406476 -0.045090389 0.124070064 2 9 0.064909713 -0.176386300 -0.081437854 3 9 0.047377245 0.142851488 0.094794182 4 9 0.108119519 0.078625201 -0.137426392 ------------------------------------------------------------------- Cartesian Forces: Max 0.220406476 RMS 0.121229092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.199492989 RMS 0.127994361 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.06D-01 DEPred=-4.53D-01 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 7.38D-01 DXNew= 8.4853D-01 2.2139D+00 Trust test= 8.96D-01 RLast= 7.38D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.86220 R2 -0.45229 1.76366 R3 -0.44754 -0.49800 1.75996 A1 -0.03536 -0.04992 -0.04568 0.24341 A2 0.02305 -0.03167 -0.00835 0.01364 0.38164 A3 -0.17422 -0.21404 -0.20764 0.00652 0.02203 D1 0.14221 0.14569 0.15219 -0.01385 0.02279 A3 D1 A3 0.64133 D1 -0.27512 0.22647 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13982 0.37083 0.38517 1.17312 2.25800 Eigenvalues --- 2.26887 RFO step: Lambda=-1.16336873D-01 EMin= 1.39822897D-01 Quartic linear search produced a step of 0.33480. Iteration 1 RMS(Cart)= 0.20202005 RMS(Int)= 0.08005601 Iteration 2 RMS(Cart)= 0.08729796 RMS(Int)= 0.01593575 Iteration 3 RMS(Cart)= 0.00368399 RMS(Int)= 0.01537491 Iteration 4 RMS(Cart)= 0.00017168 RMS(Int)= 0.01537470 Iteration 5 RMS(Cart)= 0.00001202 RMS(Int)= 0.01537469 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.01537469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80891 0.19949 0.09196 0.15491 0.24687 3.05578 R2 2.87477 0.17188 0.11011 0.14506 0.25517 3.12994 R3 2.86592 0.19167 0.10715 0.15597 0.26312 3.12905 A1 2.04484 0.06499 0.04270 0.31753 0.33160 2.37644 A2 1.44789 0.00006 -0.13800 0.17134 0.03728 1.48517 A3 1.42504 0.00598 -0.08260 0.19073 0.11265 1.53769 D1 -2.07489 -0.06591 -0.03599 -0.24584 -0.31009 -2.38498 Item Value Threshold Converged? Maximum Force 0.199493 0.000450 NO RMS Force 0.127994 0.000300 NO Maximum Displacement 0.370362 0.001800 NO RMS Displacement 0.280554 0.001200 NO Predicted change in Energy=-1.254918D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.178348 -0.309404 0.236166 2 9 0 -0.589097 -1.696217 -0.350668 3 9 0 -0.605628 0.930332 1.173371 4 9 0 -0.423614 0.394159 -1.058869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.617048 0.000000 3 F 1.656293 3.036730 0.000000 4 F 1.655820 2.213279 2.302935 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.009321 0.322524 0.316054 2 9 0 1.484817 0.389679 -0.298668 3 9 0 -1.550567 0.299683 -0.290038 4 9 0 0.083357 -1.298573 -0.008286 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7411233 5.3488549 3.9494357 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 199.9424256524 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= 7.57D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999649 -0.002813 0.001055 -0.026319 Ang= -3.04 deg. 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 canonical form, NReq=3083911. 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) = -759.402543796 A.U. after 17 cycles NFock= 17 Conv=0.53D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.013554874 -0.014467003 0.052040699 2 9 -0.001361829 -0.066745999 -0.057885582 3 9 -0.005849093 0.069848422 0.010289476 4 9 0.020765795 0.011364581 -0.004444593 ------------------------------------------------------------------- Cartesian Forces: Max 0.069848422 RMS 0.037089869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077753409 RMS 0.056945100 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 3 4 DE= -1.22D-01 DEPred=-1.25D-01 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-01 DXNew= 1.4270D+00 1.9337D+00 Trust test= 9.73D-01 RLast= 6.45D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.79928 R2 -0.48182 1.75957 R3 -0.44032 -0.46331 1.85939 A1 -0.09055 -0.09190 -0.09080 0.22140 A2 0.04989 -0.00423 0.03611 0.01278 0.39273 A3 -0.11329 -0.15444 -0.11532 0.00899 0.04313 D1 0.13775 0.14291 0.15053 -0.01665 0.02366 A3 D1 A3 0.68069 D1 -0.27295 0.22620 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10328 0.37631 0.52788 1.14065 2.26223 Eigenvalues --- 2.27741 RFO step: Lambda=-1.86596604D-01 EMin= 1.03279814D-01 Quartic linear search produced a step of 1.54822. Iteration 1 RMS(Cart)= 0.20506923 RMS(Int)= 0.41146043 Iteration 2 RMS(Cart)= 0.16477124 RMS(Int)= 0.30462383 Iteration 3 RMS(Cart)= 0.12921393 RMS(Int)= 0.21197377 Iteration 4 RMS(Cart)= 0.13447133 RMS(Int)= 0.15349344 Iteration 5 RMS(Cart)= 0.08807467 RMS(Int)= 0.13242988 Iteration 6 RMS(Cart)= 0.04396323 RMS(Int)= 0.12333781 Iteration 7 RMS(Cart)= 0.05660432 RMS(Int)= 0.12117366 Iteration 8 RMS(Cart)= 0.06856161 RMS(Int)= 0.12561545 Iteration 9 RMS(Cart)= 0.07842293 RMS(Int)= 0.12706606 Iteration 10 RMS(Cart)= 0.08688880 RMS(Int)= 0.13059699 Iteration 11 RMS(Cart)= 0.07637378 RMS(Int)= 0.12612571 Iteration 12 RMS(Cart)= 0.07683777 RMS(Int)= 0.12946901 Iteration 13 RMS(Cart)= 0.08183529 RMS(Int)= 0.12780751 Iteration 14 RMS(Cart)= 0.08438968 RMS(Int)= 0.13125996 Iteration 15 RMS(Cart)= 0.08076001 RMS(Int)= 0.12741959 Iteration 16 RMS(Cart)= 0.08023588 RMS(Int)= 0.13056963 Iteration 17 RMS(Cart)= 0.08208810 RMS(Int)= 0.12784451 Iteration 18 RMS(Cart)= 0.08279604 RMS(Int)= 0.13112305 Iteration 19 RMS(Cart)= 0.08163793 RMS(Int)= 0.12769155 Iteration 20 RMS(Cart)= 0.08137752 RMS(Int)= 0.13086178 Iteration 21 RMS(Cart)= 0.08200121 RMS(Int)= 0.12780989 Iteration 22 RMS(Cart)= 0.08220354 RMS(Int)= 0.13103137 Iteration 23 RMS(Cart)= 0.08183561 RMS(Int)= 0.12775468 Iteration 24 RMS(Cart)= 0.08173962 RMS(Int)= 0.13094231 Iteration 25 RMS(Cart)= 0.08194394 RMS(Int)= 0.12779027 Iteration 26 RMS(Cart)= 0.08200526 RMS(Int)= 0.13099555 Iteration 27 RMS(Cart)= 0.08188751 RMS(Int)= 0.12777157 Iteration 28 RMS(Cart)= 0.08185503 RMS(Int)= 0.13096622 Iteration 29 RMS(Cart)= 0.08192133 RMS(Int)= 0.12778271 Iteration 30 RMS(Cart)= 0.08194059 RMS(Int)= 0.13098319 Iteration 31 RMS(Cart)= 0.08190273 RMS(Int)= 0.12777657 Iteration 32 RMS(Cart)= 0.08189207 RMS(Int)= 0.13097366 Iteration 33 RMS(Cart)= 0.08191350 RMS(Int)= 0.12778012 Iteration 34 RMS(Cart)= 0.08191966 RMS(Int)= 0.13097911 Iteration 35 RMS(Cart)= 0.08190746 RMS(Int)= 0.12777812 Iteration 36 RMS(Cart)= 0.08190399 RMS(Int)= 0.13097603 Iteration 37 RMS(Cart)= 0.08191092 RMS(Int)= 0.12777926 Iteration 38 RMS(Cart)= 0.08191289 RMS(Int)= 0.13097779 Iteration 39 RMS(Cart)= 0.08190896 RMS(Int)= 0.12777862 Iteration 40 RMS(Cart)= 0.08190784 RMS(Int)= 0.13097679 Iteration 41 RMS(Cart)= 0.08191007 RMS(Int)= 0.12777899 Iteration 42 RMS(Cart)= 0.08191071 RMS(Int)= 0.13097736 Iteration 43 RMS(Cart)= 0.08190944 RMS(Int)= 0.12777878 Iteration 44 RMS(Cart)= 0.08190908 RMS(Int)= 0.13097703 Iteration 45 RMS(Cart)= 0.08190980 RMS(Int)= 0.12777890 Iteration 46 RMS(Cart)= 0.08191001 RMS(Int)= 0.13097722 Iteration 47 RMS(Cart)= 0.08190960 RMS(Int)= 0.12777883 Iteration 48 RMS(Cart)= 0.08190948 RMS(Int)= 0.13097711 Iteration 49 RMS(Cart)= 0.08190971 RMS(Int)= 0.12777887 Iteration 50 RMS(Cart)= 0.08190978 RMS(Int)= 0.13097717 Iteration 51 RMS(Cart)= 0.08190965 RMS(Int)= 0.12777885 Iteration 52 RMS(Cart)= 0.08190961 RMS(Int)= 0.13097714 Iteration 53 RMS(Cart)= 0.08190968 RMS(Int)= 0.12777886 Iteration 54 RMS(Cart)= 0.08190971 RMS(Int)= 0.13097716 Iteration 55 RMS(Cart)= 0.08190966 RMS(Int)= 0.12777885 Iteration 56 RMS(Cart)= 0.08190965 RMS(Int)= 0.13097715 Iteration 57 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777886 Iteration 58 RMS(Cart)= 0.08190968 RMS(Int)= 0.13097715 Iteration 59 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 60 RMS(Cart)= 0.08190966 RMS(Int)= 0.13097715 Iteration 61 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 62 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 63 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 64 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 65 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 66 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 67 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 68 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 69 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 70 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 71 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 72 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 73 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 74 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 75 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 76 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 77 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 78 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 79 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 80 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 81 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 82 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 83 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 84 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 85 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 86 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 87 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 88 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 89 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 90 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 91 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 92 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 93 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 94 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 95 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 96 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 97 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration 98 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 Iteration 99 RMS(Cart)= 0.08190967 RMS(Int)= 0.12777885 Iteration100 RMS(Cart)= 0.08190967 RMS(Int)= 0.13097715 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 6.39D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.19539698 RMS(Int)= 0.38784482 Iteration 2 RMS(Cart)= 0.16509698 RMS(Int)= 0.27855190 Iteration 3 RMS(Cart)= 0.12669283 RMS(Int)= 0.18390815 Iteration 4 RMS(Cart)= 0.13221531 RMS(Int)= 0.12556304 Iteration 5 RMS(Cart)= 0.08073469 RMS(Int)= 0.10054753 Iteration 6 RMS(Cart)= 0.03983489 RMS(Int)= 0.09352285 Iteration 7 RMS(Cart)= 0.05168932 RMS(Int)= 0.09754078 Iteration 8 RMS(Cart)= 0.06667645 RMS(Int)= 0.09746001 Iteration 9 RMS(Cart)= 0.06204535 RMS(Int)= 0.09689424 Iteration 10 RMS(Cart)= 0.06508672 RMS(Int)= 0.09814174 Iteration 11 RMS(Cart)= 0.06731561 RMS(Int)= 0.09857825 Iteration 12 RMS(Cart)= 0.06964439 RMS(Int)= 0.09905066 Iteration 13 RMS(Cart)= 0.06685533 RMS(Int)= 0.09789038 Iteration 14 RMS(Cart)= 0.06801304 RMS(Int)= 0.09923305 Iteration 15 RMS(Cart)= 0.06976012 RMS(Int)= 0.09898642 Iteration 16 RMS(Cart)= 0.07107879 RMS(Int)= 0.09979895 Iteration 17 RMS(Cart)= 0.06935398 RMS(Int)= 0.09852815 Iteration 18 RMS(Cart)= 0.06998891 RMS(Int)= 0.09988170 Iteration 19 RMS(Cart)= 0.07107659 RMS(Int)= 0.09920891 Iteration 20 RMS(Cart)= 0.07191924 RMS(Int)= 0.10024833 Iteration 21 RMS(Cart)= 0.07089897 RMS(Int)= 0.09895406 Iteration 22 RMS(Cart)= 0.07132951 RMS(Int)= 0.10031483 Iteration 23 RMS(Cart)= 0.07194870 RMS(Int)= 0.09936840 Iteration 24 RMS(Cart)= 0.07252201 RMS(Int)= 0.10055813 Iteration 25 RMS(Cart)= 0.07193674 RMS(Int)= 0.09924718 Iteration 26 RMS(Cart)= 0.07226512 RMS(Int)= 0.10062382 Iteration 27 RMS(Cart)= 0.07259700 RMS(Int)= 0.09949991 Iteration 28 RMS(Cart)= 0.07300654 RMS(Int)= 0.10079045 Iteration 29 RMS(Cart)= 0.07267597 RMS(Int)= 0.09945590 Iteration 30 RMS(Cart)= 0.07294148 RMS(Int)= 0.10085508 Iteration 31 RMS(Cart)= 0.07310949 RMS(Int)= 0.09961360 Iteration 32 RMS(Cart)= 0.07341518 RMS(Int)= 0.10097390 Iteration 33 RMS(Cart)= 0.07322864 RMS(Int)= 0.09961041 Iteration 34 RMS(Cart)= 0.07344958 RMS(Int)= 0.10103503 Iteration 35 RMS(Cart)= 0.07352852 RMS(Int)= 0.09971296 Iteration 36 RMS(Cart)= 0.07376595 RMS(Int)= 0.10112362 Iteration 37 RMS(Cart)= 0.07365911 RMS(Int)= 0.09972943 Iteration 38 RMS(Cart)= 0.07384597 RMS(Int)= 0.10117966 Iteration 39 RMS(Cart)= 0.07387838 RMS(Int)= 0.09979988 Iteration 40 RMS(Cart)= 0.07404201 RMS(Int)= 0.10124489 Iteration 41 RMS(Cart)= 0.07393230 RMS(Int)= 0.09979365 Iteration 42 RMS(Cart)= 0.07403935 RMS(Int)= 0.10127486 Iteration 43 RMS(Cart)= 0.07407480 RMS(Int)= 0.09984254 Iteration 44 RMS(Cart)= 0.07417303 RMS(Int)= 0.10131577 Iteration 45 RMS(Cart)= 0.07409406 RMS(Int)= 0.09983238 Iteration 46 RMS(Cart)= 0.07415466 RMS(Int)= 0.10133111 Iteration 47 RMS(Cart)= 0.07418842 RMS(Int)= 0.09986690 Iteration 48 RMS(Cart)= 0.07424778 RMS(Int)= 0.10135709 Iteration 49 RMS(Cart)= 0.07419012 RMS(Int)= 0.09985586 Iteration 50 RMS(Cart)= 0.07422399 RMS(Int)= 0.10136433 Iteration 51 RMS(Cart)= 0.07425383 RMS(Int)= 0.09988061 Iteration 52 RMS(Cart)= 0.07428998 RMS(Int)= 0.10138109 Iteration 53 RMS(Cart)= 0.07424737 RMS(Int)= 0.09987018 Iteration 54 RMS(Cart)= 0.07426594 RMS(Int)= 0.10138398 Iteration 55 RMS(Cart)= 0.07429124 RMS(Int)= 0.09988818 Iteration 56 RMS(Cart)= 0.07431349 RMS(Int)= 0.10139498 Iteration 57 RMS(Cart)= 0.07428165 RMS(Int)= 0.09987899 Iteration 58 RMS(Cart)= 0.07429155 RMS(Int)= 0.10139562 Iteration 59 RMS(Cart)= 0.07431244 RMS(Int)= 0.09989226 Iteration 60 RMS(Cart)= 0.07432631 RMS(Int)= 0.10140299 Iteration 61 RMS(Cart)= 0.07430232 RMS(Int)= 0.09988447 Iteration 62 RMS(Cart)= 0.07430735 RMS(Int)= 0.10140255 Iteration 63 RMS(Cart)= 0.07432432 RMS(Int)= 0.09989436 Iteration 64 RMS(Cart)= 0.07433310 RMS(Int)= 0.10140758 Iteration 65 RMS(Cart)= 0.07431487 RMS(Int)= 0.09988792 Iteration 66 RMS(Cart)= 0.07431723 RMS(Int)= 0.10140668 Iteration 67 RMS(Cart)= 0.07433086 RMS(Int)= 0.09989537 Iteration 68 RMS(Cart)= 0.07433651 RMS(Int)= 0.10141019 Iteration 69 RMS(Cart)= 0.07432258 RMS(Int)= 0.09989014 Iteration 70 RMS(Cart)= 0.07432351 RMS(Int)= 0.10140917 Iteration 71 RMS(Cart)= 0.07433436 RMS(Int)= 0.09989579 Iteration 72 RMS(Cart)= 0.07433807 RMS(Int)= 0.10141166 Iteration 73 RMS(Cart)= 0.07432738 RMS(Int)= 0.09989159 Iteration 74 RMS(Cart)= 0.07432756 RMS(Int)= 0.10141067 Iteration 75 RMS(Cart)= 0.07433615 RMS(Int)= 0.09989590 Iteration 76 RMS(Cart)= 0.07433864 RMS(Int)= 0.10141248 Iteration 77 RMS(Cart)= 0.07433040 RMS(Int)= 0.09989255 Iteration 78 RMS(Cart)= 0.07433023 RMS(Int)= 0.10141160 Iteration 79 RMS(Cart)= 0.07433701 RMS(Int)= 0.09989586 Iteration 80 RMS(Cart)= 0.07433871 RMS(Int)= 0.10141292 Iteration 81 RMS(Cart)= 0.07433234 RMS(Int)= 0.09989321 Iteration 82 RMS(Cart)= 0.07433203 RMS(Int)= 0.10141217 Iteration 83 RMS(Cart)= 0.07433736 RMS(Int)= 0.09989576 Iteration 84 RMS(Cart)= 0.07433854 RMS(Int)= 0.10141315 Iteration 85 RMS(Cart)= 0.07433362 RMS(Int)= 0.09989367 Iteration 86 RMS(Cart)= 0.07433326 RMS(Int)= 0.10141252 Iteration 87 RMS(Cart)= 0.07433744 RMS(Int)= 0.09989563 Iteration 88 RMS(Cart)= 0.07433828 RMS(Int)= 0.10141326 Iteration 89 RMS(Cart)= 0.07433446 RMS(Int)= 0.09989399 Iteration 90 RMS(Cart)= 0.07433413 RMS(Int)= 0.10141275 Iteration 91 RMS(Cart)= 0.07433740 RMS(Int)= 0.09989551 Iteration 92 RMS(Cart)= 0.07433801 RMS(Int)= 0.10141331 Iteration 93 RMS(Cart)= 0.07433504 RMS(Int)= 0.09989422 Iteration 94 RMS(Cart)= 0.07433474 RMS(Int)= 0.10141290 Iteration 95 RMS(Cart)= 0.07433730 RMS(Int)= 0.09989540 Iteration 96 RMS(Cart)= 0.07433775 RMS(Int)= 0.10141332 Iteration 97 RMS(Cart)= 0.07433544 RMS(Int)= 0.09989439 Iteration 98 RMS(Cart)= 0.07433519 RMS(Int)= 0.10141300 Iteration 99 RMS(Cart)= 0.07433719 RMS(Int)= 0.09989531 Iteration100 RMS(Cart)= 0.07433752 RMS(Int)= 0.10141332 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 6.41D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18780300 RMS(Int)= 0.36486708 Iteration 2 RMS(Cart)= 0.16549197 RMS(Int)= 0.25299657 Iteration 3 RMS(Cart)= 0.12400112 RMS(Int)= 0.15626982 Iteration 4 RMS(Cart)= 0.12937650 RMS(Int)= 0.09839436 Iteration 5 RMS(Cart)= 0.07798392 RMS(Int)= 0.07076935 Iteration 6 RMS(Cart)= 0.02410402 RMS(Int)= 0.06892147 Iteration 7 RMS(Cart)= 0.02762650 RMS(Int)= 0.07046089 Iteration 8 RMS(Cart)= 0.04286052 RMS(Int)= 0.07217811 Iteration 9 RMS(Cart)= 0.04798891 RMS(Int)= 0.07308888 Iteration 10 RMS(Cart)= 0.05342073 RMS(Int)= 0.07394729 Iteration 11 RMS(Cart)= 0.05316677 RMS(Int)= 0.07274912 Iteration 12 RMS(Cart)= 0.05234994 RMS(Int)= 0.07368224 Iteration 13 RMS(Cart)= 0.05229792 RMS(Int)= 0.07270303 Iteration 14 RMS(Cart)= 0.05219860 RMS(Int)= 0.07364944 Iteration 15 RMS(Cart)= 0.05219687 RMS(Int)= 0.07270246 Iteration 16 RMS(Cart)= 0.05219640 RMS(Int)= 0.07364923 Iteration 17 RMS(Cart)= 0.05219669 RMS(Int)= 0.07270278 Iteration 18 RMS(Cart)= 0.05219743 RMS(Int)= 0.07364947 Iteration 19 RMS(Cart)= 0.05219746 RMS(Int)= 0.07270280 Iteration 20 RMS(Cart)= 0.05219752 RMS(Int)= 0.07364949 Iteration 21 RMS(Cart)= 0.05219752 RMS(Int)= 0.07270280 Iteration 22 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 23 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 24 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 25 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 26 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 27 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 28 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 29 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 30 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 31 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 32 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 33 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 34 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 35 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 36 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 37 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 38 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 39 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 40 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 41 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 42 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 43 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 44 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 45 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 46 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 47 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 48 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 49 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 50 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 51 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 52 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 53 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 54 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 55 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 56 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 57 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 58 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 59 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 60 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 61 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 62 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 63 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 64 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 65 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 66 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 67 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 68 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 69 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 70 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 71 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 72 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 73 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 74 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 75 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 76 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 77 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 78 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 79 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 80 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 81 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 82 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 83 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 84 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 85 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 86 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 87 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 88 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 89 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 90 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 91 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 92 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 93 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 94 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 95 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 96 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 97 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration 98 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 Iteration 99 RMS(Cart)= 0.05219751 RMS(Int)= 0.07270280 Iteration100 RMS(Cart)= 0.05219751 RMS(Int)= 0.07364949 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 6.46D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18280497 RMS(Int)= 0.34256191 Iteration 2 RMS(Cart)= 0.16594975 RMS(Int)= 0.22798993 Iteration 3 RMS(Cart)= 0.12120513 RMS(Int)= 0.12913279 Iteration 4 RMS(Cart)= 0.12593783 RMS(Int)= 0.07253447 Iteration 5 RMS(Cart)= 0.07435473 RMS(Int)= 0.04636866 Iteration 6 RMS(Cart)= 0.00334625 RMS(Int)= 0.04626193 Iteration 7 RMS(Cart)= 0.00146491 RMS(Int)= 0.04626502 Iteration 8 RMS(Cart)= 0.00191632 RMS(Int)= 0.04627012 Iteration 9 RMS(Cart)= 0.00253066 RMS(Int)= 0.04627934 Iteration 10 RMS(Cart)= 0.00328675 RMS(Int)= 0.04629389 Iteration 11 RMS(Cart)= 0.00433288 RMS(Int)= 0.04632069 Iteration 12 RMS(Cart)= 0.00554926 RMS(Int)= 0.04635979 Iteration 13 RMS(Cart)= 0.00725784 RMS(Int)= 0.04643251 Iteration 14 RMS(Cart)= 0.00904392 RMS(Int)= 0.04652378 Iteration 15 RMS(Cart)= 0.01154850 RMS(Int)= 0.04669073 Iteration 16 RMS(Cart)= 0.01370977 RMS(Int)= 0.04684728 Iteration 17 RMS(Cart)= 0.01663863 RMS(Int)= 0.04712937 Iteration 18 RMS(Cart)= 0.01851495 RMS(Int)= 0.04727304 Iteration 19 RMS(Cart)= 0.02095971 RMS(Int)= 0.04760858 Iteration 20 RMS(Cart)= 0.02207839 RMS(Int)= 0.04761686 Iteration 21 RMS(Cart)= 0.02353562 RMS(Int)= 0.04794384 Iteration 22 RMS(Cart)= 0.02406151 RMS(Int)= 0.04780933 Iteration 23 RMS(Cart)= 0.02475977 RMS(Int)= 0.04811749 Iteration 24 RMS(Cart)= 0.02498624 RMS(Int)= 0.04789937 Iteration 25 RMS(Cart)= 0.02529106 RMS(Int)= 0.04819589 Iteration 26 RMS(Cart)= 0.02538614 RMS(Int)= 0.04793856 Iteration 27 RMS(Cart)= 0.02551496 RMS(Int)= 0.04822950 Iteration 28 RMS(Cart)= 0.02555457 RMS(Int)= 0.04795514 Iteration 29 RMS(Cart)= 0.02560840 RMS(Int)= 0.04824362 Iteration 30 RMS(Cart)= 0.02562486 RMS(Int)= 0.04796207 Iteration 31 RMS(Cart)= 0.02564726 RMS(Int)= 0.04824951 Iteration 32 RMS(Cart)= 0.02565409 RMS(Int)= 0.04796496 Iteration 33 RMS(Cart)= 0.02566339 RMS(Int)= 0.04825196 Iteration 34 RMS(Cart)= 0.02566623 RMS(Int)= 0.04796616 Iteration 35 RMS(Cart)= 0.02567009 RMS(Int)= 0.04825298 Iteration 36 RMS(Cart)= 0.02567126 RMS(Int)= 0.04796665 Iteration 37 RMS(Cart)= 0.02567286 RMS(Int)= 0.04825340 Iteration 38 RMS(Cart)= 0.02567335 RMS(Int)= 0.04796686 Iteration 39 RMS(Cart)= 0.02567402 RMS(Int)= 0.04825358 Iteration 40 RMS(Cart)= 0.02567422 RMS(Int)= 0.04796695 Iteration 41 RMS(Cart)= 0.02567449 RMS(Int)= 0.04825365 Iteration 42 RMS(Cart)= 0.02567458 RMS(Int)= 0.04796698 Iteration 43 RMS(Cart)= 0.02567469 RMS(Int)= 0.04825368 Iteration 44 RMS(Cart)= 0.02567473 RMS(Int)= 0.04796700 Iteration 45 RMS(Cart)= 0.02567478 RMS(Int)= 0.04825369 Iteration 46 RMS(Cart)= 0.02567479 RMS(Int)= 0.04796700 Iteration 47 RMS(Cart)= 0.02567481 RMS(Int)= 0.04825370 Iteration 48 RMS(Cart)= 0.02567482 RMS(Int)= 0.04796700 Iteration 49 RMS(Cart)= 0.02567482 RMS(Int)= 0.04825370 Iteration 50 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 51 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 52 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 53 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 54 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 55 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 56 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 57 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 58 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 59 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 60 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 61 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 62 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 63 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 64 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 65 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 66 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 67 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 68 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 69 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 70 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 71 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 72 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 73 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 74 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 75 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 76 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 77 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 78 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 79 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 80 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 81 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 82 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 83 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 84 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 85 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 86 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 87 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 88 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 89 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 90 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 91 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 92 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 93 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 94 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 95 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 96 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 97 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration 98 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 Iteration 99 RMS(Cart)= 0.02567483 RMS(Int)= 0.04825370 Iteration100 RMS(Cart)= 0.02567483 RMS(Int)= 0.04796701 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 6.97D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18080050 RMS(Int)= 0.32093468 Iteration 2 RMS(Cart)= 0.16647119 RMS(Int)= 0.20354044 Iteration 3 RMS(Cart)= 0.11840725 RMS(Int)= 0.10259874 Iteration 4 RMS(Cart)= 0.11012556 RMS(Int)= 0.04037832 Iteration 5 RMS(Cart)= 0.03923406 RMS(Int)= 0.02746965 Iteration 6 RMS(Cart)= 0.00758952 RMS(Int)= 0.02723819 Iteration 7 RMS(Cart)= 0.00463999 RMS(Int)= 0.02716237 Iteration 8 RMS(Cart)= 0.00286137 RMS(Int)= 0.02713519 Iteration 9 RMS(Cart)= 0.00180691 RMS(Int)= 0.02712452 Iteration 10 RMS(Cart)= 0.00113691 RMS(Int)= 0.02712034 Iteration 11 RMS(Cart)= 0.00072005 RMS(Int)= 0.02711866 Iteration 12 RMS(Cart)= 0.00045490 RMS(Int)= 0.02711800 Iteration 13 RMS(Cart)= 0.00028802 RMS(Int)= 0.02711773 Iteration 14 RMS(Cart)= 0.00018216 RMS(Int)= 0.02711762 Iteration 15 RMS(Cart)= 0.00011530 RMS(Int)= 0.02711758 Iteration 16 RMS(Cart)= 0.00007295 RMS(Int)= 0.02711756 Iteration 17 RMS(Cart)= 0.00004617 RMS(Int)= 0.02711756 Iteration 18 RMS(Cart)= 0.00002921 RMS(Int)= 0.02711755 Iteration 19 RMS(Cart)= 0.00001849 RMS(Int)= 0.02711755 Iteration 20 RMS(Cart)= 0.00001170 RMS(Int)= 0.02711755 Iteration 21 RMS(Cart)= 0.00000740 RMS(Int)= 0.02711755 Iteration 22 RMS(Cart)= 0.00000468 RMS(Int)= 0.02711755 Iteration 23 RMS(Cart)= 0.00000296 RMS(Int)= 0.02711755 Iteration 24 RMS(Cart)= 0.00000188 RMS(Int)= 0.02711755 Iteration 25 RMS(Cart)= 0.00000119 RMS(Int)= 0.02711755 Iteration 26 RMS(Cart)= 0.00000075 RMS(Int)= 0.02711755 ITry= 5 IFail=0 DXMaxC= 6.58D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05578 0.07775 0.38221 -0.00728 0.37784 3.43362 R2 3.12994 0.05608 0.39506 -0.01904 0.38364 3.51358 R3 3.12905 0.01777 0.40737 -0.06037 0.37115 3.50020 A1 2.37644 0.05462 0.51339 0.37946 0.69962 3.07606 A2 1.48517 -0.03708 0.05772 -0.11735 0.02870 1.51387 A3 1.53769 -0.06221 0.17441 -0.31869 0.02458 1.56227 D1 -2.38498 -0.07046 -0.48008 -0.45185 -0.75329 -3.13827 Item Value Threshold Converged? Maximum Force 0.077753 0.000450 NO RMS Force 0.056945 0.000300 NO Maximum Displacement 0.658157 0.001800 NO RMS Displacement 0.494664 0.001200 NO Predicted change in Energy=-2.272235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.830066 -0.408609 0.411232 2 9 0 -0.805062 -1.951061 -0.548810 3 9 0 -0.817759 1.227973 1.293540 4 9 0 -0.343801 0.450567 -1.155962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.816993 0.000000 3 F 1.859306 3.674326 0.000000 4 F 1.852224 2.519765 2.613246 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.008056 0.403276 0.001567 2 9 0 1.808755 0.377773 -0.001548 3 9 0 -1.864903 0.307726 -0.001511 4 9 0 0.071365 -1.447244 0.000099 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1098982 3.9381771 2.8341710 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 176.8953897057 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= 8.30D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.010745 0.000456 0.005806 Ang= 1.40 deg. 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 canonical form, NReq=3083911. 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) = -759.442837881 A.U. after 18 cycles NFock= 18 Conv=0.19D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.014848750 0.030540858 -0.043697372 2 9 -0.000253848 0.028215437 0.016058515 3 9 0.000593461 -0.034138848 -0.022639209 4 9 -0.015188362 -0.024617447 0.050278065 ------------------------------------------------------------------- Cartesian Forces: Max 0.050278065 RMS 0.027628000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057947516 RMS 0.029685556 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.03D-02 DEPred=-2.27D-02 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.22D+00 DXNew= 2.4000D+00 3.6571D+00 Trust test= 1.77D+00 RLast= 1.22D+00 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.75247 R2 -0.52414 1.72132 R3 -0.50895 -0.52485 1.77483 A1 -0.09991 -0.10059 -0.11173 0.22277 A2 0.00603 -0.04303 -0.00165 -0.00790 0.39551 A3 -0.19969 -0.23101 -0.19370 -0.02995 0.04199 D1 0.11596 0.12395 0.14122 -0.03116 0.04065 A3 D1 A3 0.66643 D1 -0.24511 0.24795 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11180 0.14350 0.40078 1.09953 2.26154 Eigenvalues --- 2.27720 RFO step: Lambda=-7.08123897D-03 EMin= 1.11803333D-01 Quartic linear search produced a step of -0.30591. Iteration 1 RMS(Cart)= 0.19634961 RMS(Int)= 0.04645525 Iteration 2 RMS(Cart)= 0.03687571 RMS(Int)= 0.03707215 Iteration 3 RMS(Cart)= 0.00074509 RMS(Int)= 0.03706536 Iteration 4 RMS(Cart)= 0.00006870 RMS(Int)= 0.03706533 Iteration 5 RMS(Cart)= 0.00001372 RMS(Int)= 0.03706533 Iteration 6 RMS(Cart)= 0.00000274 RMS(Int)= 0.03706533 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.03706533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43362 -0.03244 -0.11559 -0.04336 -0.15895 3.27467 R2 3.51358 -0.04079 -0.11736 -0.05086 -0.16821 3.34536 R3 3.50020 -0.05795 -0.11354 -0.05741 -0.17095 3.32925 A1 3.07606 -0.00593 -0.21402 -0.10123 -0.25704 2.81901 A2 1.51387 0.00153 -0.00878 0.01449 -0.04777 1.46609 A3 1.56227 -0.00751 -0.00752 -0.12238 -0.18326 1.37901 D1 -3.13827 -0.00081 0.23044 -0.12890 0.12437 -3.01391 Item Value Threshold Converged? Maximum Force 0.057948 0.000450 NO RMS Force 0.029686 0.000300 NO Maximum Displacement 0.350528 0.001800 NO RMS Displacement 0.230047 0.001200 NO Predicted change in Energy=-9.592048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.924903 -0.451038 0.445274 2 9 0 -0.742972 -1.842483 -0.571419 3 9 0 -0.739120 1.179956 1.108049 4 9 0 -0.389691 0.432434 -0.981903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.732882 0.000000 3 F 1.770291 3.457711 0.000000 4 F 1.761763 2.338493 2.246950 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.035649 0.464007 0.055033 2 9 0 1.738605 0.165117 -0.061096 3 9 0 -1.718028 0.251447 -0.060577 4 9 0 -0.087913 -1.293021 0.017721 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2480372 4.4352042 3.2667420 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 188.2156235105 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= 7.96D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 0.005506 0.000171 0.031659 Ang= 3.68 deg. 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 canonical form, NReq=3083911. 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) = -759.455315703 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.028870450 0.039442607 -0.034254250 2 9 -0.008206314 0.002006398 0.006948171 3 9 -0.011839897 -0.017545965 0.007980249 4 9 -0.008824239 -0.023903041 0.019325831 ------------------------------------------------------------------- Cartesian Forces: Max 0.039442607 RMS 0.020849982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030322969 RMS 0.020346552 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.25D-02 DEPred=-9.59D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 4.0363D+00 1.3423D+00 Trust test= 1.30D+00 RLast= 4.47D-01 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.75115 R2 -0.52853 1.71337 R3 -0.53148 -0.55369 1.70978 A1 -0.07367 -0.07425 -0.08638 0.25987 A2 -0.01032 -0.06114 -0.02924 -0.01545 0.39094 A3 -0.20536 -0.24166 -0.23359 0.00752 0.01653 D1 0.12560 0.13583 0.16591 -0.03787 0.04998 A3 D1 A3 0.65221 D1 -0.22862 0.23876 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10715 0.17101 0.39068 1.05699 2.26084 Eigenvalues --- 2.26583 RFO step: Lambda=-2.93360518D-03 EMin= 1.07147768D-01 Quartic linear search produced a step of -0.10793. Iteration 1 RMS(Cart)= 0.05097461 RMS(Int)= 0.00231366 Iteration 2 RMS(Cart)= 0.00219954 RMS(Int)= 0.00104862 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00104861 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27467 -0.00655 0.01716 -0.01932 -0.00217 3.27250 R2 3.34536 -0.01442 0.01816 -0.02296 -0.00480 3.34056 R3 3.32925 -0.03032 0.01845 -0.03070 -0.01225 3.31700 A1 2.81901 0.02725 0.02774 0.02459 0.05064 2.86966 A2 1.46609 -0.00388 0.00516 0.00348 0.01004 1.47613 A3 1.37901 0.02994 0.01978 0.04047 0.06165 1.44067 D1 -3.01391 -0.00857 -0.01342 0.04006 0.02569 -2.98822 Item Value Threshold Converged? Maximum Force 0.030323 0.000450 NO RMS Force 0.020347 0.000300 NO Maximum Displacement 0.084407 0.001800 NO RMS Displacement 0.052134 0.001200 NO Predicted change in Energy=-1.737082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.927663 -0.426636 0.418361 2 9 0 -0.739416 -1.848673 -0.551834 3 9 0 -0.741775 1.170583 1.152715 4 9 0 -0.387833 0.423595 -1.019242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.731735 0.000000 3 F 1.767749 3.467189 0.000000 4 F 1.755281 2.346334 2.323933 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.018281 0.437299 0.067403 2 9 0 1.731814 0.229328 -0.072094 3 9 0 -1.735228 0.261187 -0.070891 4 9 0 -0.031117 -1.316524 0.015668 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9568263 4.4110200 3.2370463 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 187.7549807332 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= 7.75D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.003807 -0.000089 -0.011560 Ang= -1.39 deg. 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 canonical form, NReq=3083911. 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) = -759.457792979 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.028958712 0.031215276 -0.027387657 2 9 -0.008897205 0.002509386 0.003677096 3 9 -0.010758292 -0.014926322 -0.001770548 4 9 -0.009303215 -0.018798340 0.025481109 ------------------------------------------------------------------- Cartesian Forces: Max 0.031215276 RMS 0.018468323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032836715 RMS 0.016692894 Search for a local minimum. Step number 7 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 5 6 7 DE= -2.48D-03 DEPred=-1.74D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 4.0363D+00 2.5639D-01 Trust test= 1.43D+00 RLast= 8.55D-02 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.73118 R2 -0.57825 1.61521 R3 -0.63302 -0.74433 1.34482 A1 -0.05128 -0.00963 0.04565 0.25963 A2 0.01546 -0.02193 0.04166 -0.05566 0.38233 A3 -0.12459 -0.04111 0.16945 -0.04241 -0.09217 D1 0.07340 0.06082 0.03351 0.04150 0.06359 A3 D1 A3 0.40203 D1 -0.01530 0.22028 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12360 0.18546 0.34215 0.48608 2.21812 Eigenvalues --- 2.26340 RFO step: Lambda=-6.19102758D-03 EMin= 1.23596484D-01 Quartic linear search produced a step of 0.93432. Iteration 1 RMS(Cart)= 0.06129916 RMS(Int)= 0.00323186 Iteration 2 RMS(Cart)= 0.00262706 RMS(Int)= 0.00196293 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00196293 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00196293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27250 -0.00509 -0.00203 -0.05435 -0.05637 3.21613 R2 3.34056 -0.01535 -0.00449 -0.06856 -0.07305 3.26752 R3 3.31700 -0.03284 -0.01144 -0.09132 -0.10277 3.21423 A1 2.86966 0.01661 0.04731 0.05635 0.10038 2.97003 A2 1.47613 -0.00041 0.00938 0.02839 0.04010 1.51623 A3 1.44067 0.01023 0.05760 0.00314 0.06307 1.50374 D1 -2.98822 -0.01517 0.02400 -0.05399 -0.03230 -3.02052 Item Value Threshold Converged? Maximum Force 0.032837 0.000450 NO RMS Force 0.016693 0.000300 NO Maximum Displacement 0.075266 0.001800 NO RMS Displacement 0.062051 0.001200 NO Predicted change in Energy=-3.754613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.888996 -0.396805 0.378532 2 9 0 -0.756983 -1.836670 -0.519152 3 9 0 -0.761731 1.135468 1.169554 4 9 0 -0.388978 0.416876 -1.028935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.701903 0.000000 3 F 1.729095 3.418384 0.000000 4 F 1.700899 2.339610 2.342791 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.008702 0.389225 0.053090 2 9 0 1.704021 0.284542 -0.053724 3 9 0 -1.714357 0.291223 -0.052914 4 9 0 -0.006100 -1.310968 0.006358 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2354744 4.5442539 3.3226208 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 191.1536484332 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= 6.95D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.004875 0.000062 -0.005141 Ang= -0.81 deg. 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 canonical form, NReq=3083911. 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) = -759.462785771 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.017153175 0.016486871 -0.006499976 2 9 -0.005741045 -0.007412505 -0.007528877 3 9 -0.006688916 0.000845283 -0.001350772 4 9 -0.004723214 -0.009919649 0.015379625 ------------------------------------------------------------------- Cartesian Forces: Max 0.017153175 RMS 0.009820932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018860656 RMS 0.011062243 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -4.99D-03 DEPred=-3.75D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 4.0363D+00 5.6746D-01 Trust test= 1.33D+00 RLast= 1.89D-01 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.79646 R2 -0.53715 1.62446 R3 -0.63162 -0.78826 1.22389 A1 -0.06059 -0.00964 0.06732 0.21224 A2 -0.00357 -0.03738 0.03100 -0.03427 0.38434 A3 -0.17362 -0.08094 0.15146 -0.08304 -0.05937 D1 0.01804 0.00158 -0.03285 0.04799 0.07611 A3 D1 A3 0.37929 D1 0.00148 0.23076 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10855 0.18200 0.29563 0.45043 2.22865 Eigenvalues --- 2.26352 RFO step: Lambda=-1.90608109D-03 EMin= 1.08549929D-01 Quartic linear search produced a step of 0.34578. Iteration 1 RMS(Cart)= 0.04822909 RMS(Int)= 0.00641020 Iteration 2 RMS(Cart)= 0.00686276 RMS(Int)= 0.00332476 Iteration 3 RMS(Cart)= 0.00008208 RMS(Int)= 0.00332422 Iteration 4 RMS(Cart)= 0.00000415 RMS(Int)= 0.00332422 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00332422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21613 0.00980 -0.01949 0.00567 -0.01382 3.20231 R2 3.26752 -0.00036 -0.02526 -0.00025 -0.02551 3.24201 R3 3.21423 -0.01886 -0.03553 -0.01010 -0.04564 3.16859 A1 2.97003 0.00626 0.03471 0.03769 0.06724 3.03727 A2 1.51623 -0.00593 0.01386 -0.00962 0.00916 1.52539 A3 1.50374 -0.00306 0.02181 -0.01374 0.01298 1.51672 D1 -3.02052 -0.01792 -0.01117 -0.07694 -0.08967 -3.11019 Item Value Threshold Converged? Maximum Force 0.018861 0.000450 NO RMS Force 0.011062 0.000300 NO Maximum Displacement 0.102159 0.001800 NO RMS Displacement 0.048686 0.001200 NO Predicted change in Energy=-1.475641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.834936 -0.394844 0.380024 2 9 0 -0.784269 -1.829034 -0.521177 3 9 0 -0.788941 1.131486 1.161988 4 9 0 -0.388542 0.411261 -1.020836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.694588 0.000000 3 F 1.715596 3.405546 0.000000 4 F 1.676748 2.329201 2.333188 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.006304 0.377552 0.013718 2 9 0 1.698465 0.291150 -0.013726 3 9 0 -1.707079 0.294820 -0.013563 4 9 0 -0.003293 -1.299123 0.001377 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5333228 4.5866336 3.3584325 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 192.6175388453 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= 6.67D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000480 0.000034 -0.000611 Ang= -0.09 deg. 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 canonical form, NReq=3083911. 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) = -759.464480496 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.005031859 0.010861360 -0.000887463 2 9 -0.001112002 -0.010951047 -0.008717130 3 9 -0.001519625 0.005357849 0.001661458 4 9 -0.002400233 -0.005268163 0.007943135 ------------------------------------------------------------------- Cartesian Forces: Max 0.010951047 RMS 0.006269044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013870731 RMS 0.007236792 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.69D-03 DEPred=-1.48D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.0363D+00 3.7636D-01 Trust test= 1.15D+00 RLast= 1.25D-01 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.82572 R2 -0.49527 1.65261 R3 -0.56586 -0.78167 1.13059 A1 -0.11673 -0.03926 0.08326 0.22027 A2 0.01779 -0.03261 0.00747 -0.02121 0.37393 A3 -0.17766 -0.08468 0.14893 -0.07435 -0.05847 D1 0.08146 0.02419 -0.08012 0.05754 0.05471 A3 D1 A3 0.38664 D1 -0.00250 0.19882 ITU= 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.09549 0.20991 0.26112 0.43683 2.17454 Eigenvalues --- 2.26337 RFO step: Lambda=-3.19126811D-04 EMin= 9.54856060D-02 Quartic linear search produced a step of 0.22361. Iteration 1 RMS(Cart)= 0.02146783 RMS(Int)= 0.00339205 Iteration 2 RMS(Cart)= 0.00305923 RMS(Int)= 0.00241081 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00241080 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00241080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20231 0.01387 -0.00309 0.01616 0.01307 3.21538 R2 3.24201 0.00548 -0.00570 0.01377 0.00806 3.25007 R3 3.16859 -0.00981 -0.01021 0.00895 -0.00126 3.16734 A1 3.03727 -0.00104 0.01504 0.00466 0.01601 3.05328 A2 1.52539 -0.00251 0.00205 -0.00442 0.00130 1.52670 A3 1.51672 -0.00059 0.00290 0.00354 0.01012 1.52683 D1 -3.11019 -0.00634 -0.02005 -0.01828 -0.03805 3.13495 Item Value Threshold Converged? Maximum Force 0.013871 0.000450 NO RMS Force 0.007237 0.000300 NO Maximum Displacement 0.042345 0.001800 NO RMS Displacement 0.021795 0.001200 NO Predicted change in Energy=-2.507490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.812528 -0.393525 0.381954 2 9 0 -0.796153 -1.833588 -0.524173 3 9 0 -0.801624 1.136082 1.168155 4 9 0 -0.386382 0.409900 -1.025937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.701504 0.000000 3 F 1.719863 3.418032 0.000000 4 F 1.676082 2.335148 2.348150 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003300 0.373639 -0.002914 2 9 0 1.703230 0.300700 0.002897 3 9 0 -1.714799 0.295978 0.002866 4 9 0 0.005335 -1.302440 -0.000259 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4811770 4.5537338 3.3364671 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 192.1155300445 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= 6.70D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000047 0.000002 -0.001788 Ang= -0.20 deg. 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 canonical form, NReq=3083911. 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) = -759.464742357 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001039311 0.009467780 -0.002354978 2 9 0.000815532 -0.008545290 -0.006732627 3 9 0.000793311 0.003743752 0.000360911 4 9 -0.002648155 -0.004666242 0.008726693 ------------------------------------------------------------------- Cartesian Forces: Max 0.009467780 RMS 0.005283601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010825396 RMS 0.005987579 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -2.62D-04 DEPred=-2.51D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 4.0363D+00 1.3568D-01 Trust test= 1.04D+00 RLast= 4.52D-02 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.49791 R2 -0.61664 1.60380 R3 -0.33050 -0.70540 0.93136 A1 -0.10137 -0.02681 0.09351 0.24386 A2 0.08779 -0.00788 -0.04652 -0.03294 0.36329 A3 -0.16134 -0.07457 0.15040 -0.06333 -0.06616 D1 0.23211 0.06795 -0.22744 -0.01086 0.04696 A3 D1 A3 0.39091 D1 -0.03827 0.29460 ITU= 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.15081 0.18846 0.23938 0.40667 1.72355 Eigenvalues --- 2.26326 RFO step: Lambda=-1.79116140D-04 EMin= 1.50812403D-01 Quartic linear search produced a step of 0.12338. Iteration 1 RMS(Cart)= 0.00793218 RMS(Int)= 0.00023580 Iteration 2 RMS(Cart)= 0.00003479 RMS(Int)= 0.00023278 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21538 0.01083 0.00161 0.00410 0.00571 3.22109 R2 3.25007 0.00350 0.00099 -0.00078 0.00022 3.25029 R3 3.16734 -0.01024 -0.00016 -0.00922 -0.00938 3.15796 A1 3.05328 -0.00302 0.00198 -0.01001 -0.00839 3.04489 A2 1.52670 -0.00114 0.00016 -0.00642 -0.00591 1.52079 A3 1.52683 -0.00200 0.00125 -0.00353 -0.00193 1.52491 D1 3.13495 0.00150 -0.00469 -0.00121 -0.00586 3.12909 Item Value Threshold Converged? Maximum Force 0.010825 0.000450 NO RMS Force 0.005988 0.000300 NO Maximum Displacement 0.010324 0.001800 NO RMS Displacement 0.007920 0.001200 NO Predicted change in Energy=-9.307100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.809777 -0.393766 0.385186 2 9 0 -0.796525 -1.831937 -0.529636 3 9 0 -0.802324 1.139233 1.165048 4 9 0 -0.388061 0.405338 -1.020599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.704527 0.000000 3 F 1.719979 3.420503 0.000000 4 F 1.671121 2.326648 2.342492 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001677 0.375382 -0.005485 2 9 0 1.704376 0.297238 0.005473 3 9 0 -1.716118 0.289424 0.005422 4 9 0 0.008574 -1.295717 -0.000535 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6047116 4.5470836 3.3417104 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 192.2734932692 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= 6.75D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000002 -0.000677 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=3083911. 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) = -759.464901583 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000182140 0.007765660 -0.002378291 2 9 0.000911258 -0.007963058 -0.005395961 3 9 0.001007609 0.003431022 0.000730208 4 9 -0.002101007 -0.003233625 0.007044044 ------------------------------------------------------------------- Cartesian Forces: Max 0.007963058 RMS 0.004445611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009621688 RMS 0.005094362 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= -1.59D-04 DEPred=-9.31D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 4.0363D+00 4.8740D-02 Trust test= 1.71D+00 RLast= 1.62D-02 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.91098 R2 -0.80924 1.54533 R3 0.20402 -0.51630 0.48530 A1 0.04028 0.02135 -0.02398 0.22091 A2 0.13464 0.01503 -0.06107 -0.02430 0.39095 A3 -0.05878 -0.04856 0.03522 -0.09168 -0.08544 D1 0.15207 0.04685 -0.13057 0.05363 0.10420 A3 D1 A3 0.38195 D1 -0.03151 0.37310 ITU= 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.14577 0.20614 0.21540 0.36067 0.76389 Eigenvalues --- 2.26338 RFO step: Lambda=-1.67628909D-04 EMin= 1.45768703D-01 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01564130 RMS(Int)= 0.00008010 Iteration 2 RMS(Cart)= 0.00005662 RMS(Int)= 0.00006552 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22109 0.00962 0.01143 0.01375 0.02517 3.24626 R2 3.25029 0.00339 0.00044 0.00937 0.00981 3.26010 R3 3.15796 -0.00800 -0.01875 0.00118 -0.01757 3.14039 A1 3.04489 -0.00163 -0.01679 0.00349 -0.01340 3.03149 A2 1.52079 0.00007 -0.01181 0.00202 -0.00969 1.51110 A3 1.52491 -0.00205 -0.00385 0.00058 -0.00317 1.52174 D1 3.12909 0.00259 -0.01171 0.00705 -0.00464 3.12445 Item Value Threshold Converged? Maximum Force 0.009622 0.000450 NO RMS Force 0.005094 0.000300 NO Maximum Displacement 0.023614 0.001800 NO RMS Displacement 0.015657 0.001200 NO Predicted change in Energy=-2.420243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.807945 -0.392968 0.390250 2 9 0 -0.795638 -1.835711 -0.542132 3 9 0 -0.801870 1.149668 1.162548 4 9 0 -0.391235 0.397879 -1.010666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.717846 0.000000 3 F 1.725169 3.437799 0.000000 4 F 1.661821 2.317756 2.335951 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.001571 0.378161 -0.007553 2 9 0 1.713973 0.290560 0.007577 3 9 0 -1.723805 0.278720 0.007541 4 9 0 0.012800 -1.283585 -0.000851 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8317568 4.5013440 3.3325448 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 192.0935704331 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= 6.90D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000008 -0.000893 Ang= -0.10 deg. 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 canonical form, NReq=3083911. 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) = -759.465189174 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000650620 0.003929330 -0.003183395 2 9 0.000745689 -0.004093698 -0.001274565 3 9 0.001026667 0.000964598 0.000425010 4 9 -0.001121736 -0.000800230 0.004032950 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093698 RMS 0.002332101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004135184 RMS 0.002750170 Search for a local minimum. Step number 12 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 5 6 7 8 9 10 11 12 DE= -2.88D-04 DEPred=-2.42D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 4.0363D+00 1.0996D-01 Trust test= 1.19D+00 RLast= 3.67D-02 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.79863 R2 -0.85078 1.53001 R3 0.28422 -0.48792 0.42254 A1 0.02033 0.00296 -0.03189 0.24627 A2 0.07758 -0.01395 -0.03157 0.00959 0.42523 A3 -0.02687 -0.03523 0.01417 -0.09830 -0.09027 D1 0.07260 0.00771 -0.09221 0.10583 0.11714 A3 D1 A3 0.38253 D1 -0.01678 0.31997 ITU= 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.12072 0.19762 0.21518 0.35004 0.62879 Eigenvalues --- 2.26359 RFO step: Lambda=-5.85185267D-05 EMin= 1.20719150D-01 Quartic linear search produced a step of 0.51592. Iteration 1 RMS(Cart)= 0.00828795 RMS(Int)= 0.00001782 Iteration 2 RMS(Cart)= 0.00001442 RMS(Int)= 0.00001259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24626 0.00414 0.01299 0.00131 0.01430 3.26056 R2 3.26010 0.00106 0.00506 -0.00097 0.00409 3.26418 R3 3.14039 -0.00406 -0.00907 -0.00502 -0.01409 3.12630 A1 3.03149 0.00084 -0.00691 0.00456 -0.00237 3.02912 A2 1.51110 0.00220 -0.00500 0.00538 0.00040 1.51150 A3 1.52174 -0.00183 -0.00164 -0.00155 -0.00317 1.51857 D1 3.12445 0.00305 -0.00240 0.00498 0.00259 3.12704 Item Value Threshold Converged? Maximum Force 0.004135 0.000450 NO RMS Force 0.002750 0.000300 NO Maximum Displacement 0.013438 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-6.583725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.809230 -0.391704 0.389957 2 9 0 -0.794352 -1.840534 -0.546911 3 9 0 -0.799988 1.154206 1.160508 4 9 0 -0.393118 0.396901 -1.003555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.725414 0.000000 3 F 1.727331 3.447286 0.000000 4 F 1.654365 2.318541 2.328567 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.001565 0.377732 -0.006428 2 9 0 1.721310 0.285076 0.006451 3 9 0 -1.725968 0.278028 0.006441 4 9 0 0.007615 -1.276598 -0.000749 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9699366 4.4767229 3.3281519 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 192.0652948279 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= 6.97D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000021 -0.000007 0.001020 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=3083911. 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) = -759.465273756 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000955335 0.001342711 -0.002073327 2 9 0.000535230 -0.001679811 0.000399135 3 9 0.000722076 0.000028957 0.000560845 4 9 -0.000301971 0.000308142 0.001113346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073327 RMS 0.001022425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002466907 RMS 0.001463633 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -8.46D-05 DEPred=-6.58D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 4.0363D+00 6.3091D-02 Trust test= 1.28D+00 RLast= 2.10D-02 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.75830 R2 -0.85943 1.52885 R3 0.31597 -0.48101 0.40016 A1 -0.02435 -0.00905 0.01854 0.26770 A2 0.01433 -0.03517 0.02189 0.01428 0.40242 A3 -0.00114 -0.02193 0.00825 -0.09165 -0.07178 D1 -0.00418 -0.01334 -0.01872 0.08866 0.06810 A3 D1 A3 0.37160 D1 0.00388 0.24279 ITU= 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.12421 0.19773 0.23078 0.30470 0.50191 Eigenvalues --- 2.26366 RFO step: Lambda=-3.10410309D-05 EMin= 1.24208170D-01 Quartic linear search produced a step of 0.36769. Iteration 1 RMS(Cart)= 0.00536484 RMS(Int)= 0.00009586 Iteration 2 RMS(Cart)= 0.00010416 RMS(Int)= 0.00005141 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26056 0.00120 0.00526 0.00121 0.00647 3.26703 R2 3.26418 0.00028 0.00150 0.00121 0.00272 3.26690 R3 3.12630 -0.00087 -0.00518 0.00112 -0.00406 3.12224 A1 3.02912 0.00160 -0.00087 0.00541 0.00446 3.03358 A2 1.51150 0.00192 0.00015 0.00332 0.00354 1.51504 A3 1.51857 -0.00063 -0.00117 0.00130 0.00021 1.51877 D1 3.12704 0.00247 0.00095 0.00649 0.00745 3.13449 Item Value Threshold Converged? Maximum Force 0.002467 0.000450 NO RMS Force 0.001464 0.000300 NO Maximum Displacement 0.008191 0.001800 NO RMS Displacement 0.005391 0.001200 NO Predicted change in Energy=-2.213262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.812911 -0.390126 0.387282 2 9 0 -0.792599 -1.844869 -0.546628 3 9 0 -0.797795 1.155289 1.161944 4 9 0 -0.393382 0.398574 -1.002598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728837 0.000000 3 F 1.728768 3.452564 0.000000 4 F 1.652216 2.323858 2.328392 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.001024 0.376042 -0.003143 2 9 0 1.725385 0.284666 0.003146 3 9 0 -1.727177 0.281197 0.003146 4 9 0 0.003725 -1.276165 -0.000355 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9828089 4.4631665 3.3213958 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 191.9371582177 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= 6.99D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000002 0.000771 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=3083911. 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) = -759.465304505 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000438077 0.000383706 -0.001295843 2 9 0.000209227 -0.000291911 0.000728352 3 9 0.000308088 -0.000380934 0.000247704 4 9 -0.000079238 0.000289139 0.000319787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295843 RMS 0.000514082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229909 RMS 0.000773162 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -3.07D-05 DEPred=-2.21D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 4.0363D+00 3.7194D-02 Trust test= 1.39D+00 RLast= 1.24D-02 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.79405 R2 -0.83926 1.53906 R3 0.30772 -0.48783 0.39601 A1 -0.04829 -0.01295 0.04022 0.23615 A2 0.00264 -0.03284 0.03514 -0.03658 0.34206 A3 -0.00930 -0.02681 0.01301 -0.07561 -0.05568 D1 -0.00764 -0.00590 -0.01075 0.01237 -0.00731 A3 D1 A3 0.37131 D1 0.01821 0.16452 ITU= 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.12792 0.16609 0.22295 0.29362 0.41550 Eigenvalues --- 2.26325 RFO step: Lambda=-9.54058098D-06 EMin= 1.27921860D-01 Quartic linear search produced a step of 0.63187. Iteration 1 RMS(Cart)= 0.00504270 RMS(Int)= 0.00010724 Iteration 2 RMS(Cart)= 0.00009552 RMS(Int)= 0.00007710 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26703 -0.00015 0.00409 -0.00313 0.00095 3.26798 R2 3.26690 -0.00023 0.00172 -0.00182 -0.00010 3.26679 R3 3.12224 -0.00015 -0.00257 0.00046 -0.00211 3.12013 A1 3.03358 0.00111 0.00282 0.00334 0.00604 3.03962 A2 1.51504 0.00115 0.00224 0.00216 0.00451 1.51955 A3 1.51877 -0.00012 0.00013 0.00105 0.00129 1.52007 D1 3.13449 0.00123 0.00471 0.00220 0.00691 3.14139 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.006405 0.001800 NO RMS Displacement 0.005095 0.001200 NO Predicted change in Energy=-1.029414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.816107 -0.388575 0.383892 2 9 0 -0.791291 -1.847543 -0.544236 3 9 0 -0.796109 1.154188 1.163590 4 9 0 -0.393179 0.400800 -1.003247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.729342 0.000000 3 F 1.728713 3.453560 0.000000 4 F 1.651101 2.328997 2.329190 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000257 0.373775 -0.000088 2 9 0 1.726847 0.285826 0.000088 3 9 0 -1.726714 0.285482 0.000088 4 9 0 0.000353 -1.277327 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9645198 4.4606277 3.3187608 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 191.9074708607 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= 6.98D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 0.000673 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=3083911. 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) = -759.465316107 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000018060 -0.000151941 -0.000258635 2 9 -0.000035511 0.000181509 0.000305936 3 9 -0.000020888 -0.000143530 0.000059884 4 9 0.000038339 0.000113963 -0.000107185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305936 RMS 0.000149632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317827 RMS 0.000203119 Search for a local minimum. Step number 15 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 8 9 10 11 12 13 14 15 DE= -1.16D-05 DEPred=-1.03D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 4.0363D+00 3.1685D-02 Trust test= 1.13D+00 RLast= 1.06D-02 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.77313 R2 -0.85224 1.53416 R3 0.31960 -0.47549 0.40203 A1 -0.01882 -0.00067 0.02222 0.20861 A2 0.02302 -0.02369 0.02818 -0.05977 0.32759 A3 -0.00704 -0.02426 0.01270 -0.07638 -0.05843 D1 0.00554 -0.00169 -0.01318 -0.00374 -0.01127 A3 D1 A3 0.37237 D1 0.00980 0.17687 ITU= 1 1 1 1 1 1 1 1 Eigenvalues --- 0.13079 0.17238 0.22348 0.23844 0.41138 Eigenvalues --- 2.26361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.40647078D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14663 -0.14663 Iteration 1 RMS(Cart)= 0.00137462 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26798 -0.00032 0.00014 -0.00135 -0.00121 3.26677 R2 3.26679 -0.00010 -0.00002 -0.00054 -0.00056 3.26624 R3 3.12013 0.00015 -0.00031 0.00080 0.00049 3.12062 A1 3.03962 0.00031 0.00089 0.00104 0.00191 3.04153 A2 1.51955 0.00023 0.00066 0.00052 0.00119 1.52074 A3 1.52007 0.00008 0.00019 0.00052 0.00072 1.52079 D1 3.14139 0.00004 0.00101 -0.00066 0.00035 -3.14144 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000203 0.000300 YES Maximum Displacement 0.001958 0.001800 NO RMS Displacement 0.001375 0.001200 NO Predicted change in Energy=-7.224119D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.816106 -0.388324 0.383117 2 9 0 -0.791438 -1.847686 -0.543200 3 9 0 -0.796217 1.153449 1.164120 4 9 0 -0.392926 0.401430 -1.004037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728701 0.000000 3 F 1.728418 3.452793 0.000000 4 F 1.651360 2.330173 2.330039 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000067 0.373143 0.000066 2 9 0 1.726471 0.286689 -0.000066 3 9 0 -1.726322 0.286702 -0.000066 4 9 0 -0.000022 -1.278217 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9481190 4.4626110 3.3187821 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 191.9119016057 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= 6.97D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000077 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=3083911. 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) = -759.465316879 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000021828 -0.000080564 -0.000067912 2 9 -0.000011454 0.000049928 0.000039696 3 9 -0.000009809 0.000032403 0.000022755 4 9 -0.000000564 -0.000001767 0.000005462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080564 RMS 0.000038162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063581 RMS 0.000031400 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -7.71D-07 DEPred=-7.22D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.78D-03 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.75777 R2 -0.84750 1.54236 R3 0.32145 -0.48097 0.40547 A1 -0.00192 -0.00792 0.02209 0.20978 A2 0.03396 -0.03057 0.02966 -0.06103 0.32512 A3 -0.00200 -0.02511 0.01040 -0.07789 -0.05888 D1 -0.00193 -0.01014 -0.00442 -0.00204 -0.00939 A3 D1 A3 0.37043 D1 0.01230 0.18337 ITU= 0 1 1 1 1 1 1 1 Eigenvalues --- 0.13547 0.18092 0.21166 0.23614 0.41004 Eigenvalues --- 2.26493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11211 -0.13247 0.02035 Iteration 1 RMS(Cart)= 0.00012901 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26677 -0.00006 -0.00016 0.00000 -0.00016 3.26662 R2 3.26624 0.00004 -0.00006 0.00002 -0.00004 3.26619 R3 3.12062 -0.00001 0.00010 -0.00006 0.00004 3.12066 A1 3.04153 0.00002 0.00009 0.00003 0.00012 3.04165 A2 1.52074 0.00001 0.00004 0.00003 0.00007 1.52081 A3 1.52079 0.00001 0.00005 0.00000 0.00005 1.52085 D1 -3.14144 -0.00003 -0.00010 -0.00006 -0.00016 3.14159 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000191 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-7.805463D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7287 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.7284 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6514 -DE/DX = 0.0 ! ! A1 A(2,1,3) 174.2667 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.1318 -DE/DX = 0.0 ! ! A3 A(3,1,4) 87.1349 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.816106 -0.388324 0.383117 2 9 0 -0.791438 -1.847686 -0.543200 3 9 0 -0.796217 1.153449 1.164120 4 9 0 -0.392926 0.401430 -1.004037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728701 0.000000 3 F 1.728418 3.452793 0.000000 4 F 1.651360 2.330173 2.330039 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000067 0.373143 0.000066 2 9 0 1.726471 0.286689 -0.000066 3 9 0 -1.726322 0.286702 -0.000066 4 9 0 -0.000022 -1.278217 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9481190 4.4626110 3.3187821 ********************************************************************** 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 -- -101.79317 -24.77821 -24.69694 -24.69684 -9.68446 Alpha occ. eigenvalues -- -7.45029 -7.44826 -7.43166 -1.28163 -1.17369 Alpha occ. eigenvalues -- -1.17141 -0.89008 -0.59475 -0.58890 -0.53820 Alpha occ. eigenvalues -- -0.47544 -0.43667 -0.41263 -0.40893 -0.39200 Alpha occ. eigenvalues -- -0.37436 -0.33457 Alpha virt. eigenvalues -- -0.15082 -0.05196 0.28393 0.34769 0.38096 Alpha virt. eigenvalues -- 0.39096 0.59823 0.64045 0.65986 0.77365 Alpha virt. eigenvalues -- 0.80446 1.06258 1.12232 1.12576 1.16590 Alpha virt. eigenvalues -- 1.20775 1.23711 1.24928 1.25826 1.36171 Alpha virt. eigenvalues -- 1.47530 1.54908 1.78128 1.78296 1.78350 Alpha virt. eigenvalues -- 1.81984 1.82402 1.84524 1.84902 1.87467 Alpha virt. eigenvalues -- 1.89368 1.92735 1.94227 1.94988 1.99867 Alpha virt. eigenvalues -- 2.21563 2.32052 2.60839 3.64118 3.80993 Alpha virt. eigenvalues -- 4.20953 4.30366 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79317 -24.77821 -24.69694 -24.69684 -9.68446 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 0.00008 -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 -0.00055 -0.00054 0.06931 7 3PX 0.00000 0.00000 -0.00014 0.00014 0.00000 8 3PY 0.00001 -0.00028 -0.00003 -0.00003 -0.00170 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00149 -0.00067 -0.00042 -0.00041 -0.01071 11 4PX 0.00000 0.00000 0.00106 -0.00108 0.00000 12 4PY 0.00002 0.00046 0.00000 0.00000 0.00044 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00757 0.00020 0.00059 0.00058 -0.01404 15 5YY 0.00758 0.00067 0.00018 0.00018 -0.01444 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 0.00953 0.99294 -0.00008 21 2S 0.00008 0.00006 0.00062 0.01933 -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 -0.00006 -0.00128 0.01587 0.00117 26 3PX -0.00005 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 0.00016 -0.00823 -0.00126 30 4YY 0.00006 -0.00002 0.00025 -0.00818 -0.00001 31 4ZZ 0.00006 0.00007 0.00025 -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 0.99294 -0.00938 -0.00008 36 2S 0.00008 0.00006 0.01934 0.00025 -0.00014 37 2PX 0.00005 0.00002 0.00042 0.00006 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 -0.00005 0.01585 -0.00158 0.00117 41 3PX 0.00005 -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 0.00031 -0.00126 45 4YY 0.00006 -0.00002 -0.00817 0.00041 -0.00001 46 4ZZ 0.00006 0.00007 -0.00817 0.00041 -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 -0.00022 -0.00022 0.00124 56 3PX 0.00000 0.00000 0.00004 -0.00004 0.00000 57 3PY 0.00004 -0.00008 -0.00005 -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 0.00011 -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 -- -7.45029 -7.44826 -7.43166 -1.28163 -1.17369 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03203 0.01996 2 2S 0.00000 0.01263 0.00000 -0.14082 -0.08824 3 2PX 0.99067 0.00013 0.00000 0.00003 0.00199 4 2PY -0.00013 0.99077 -0.00008 0.04752 -0.02036 5 2PZ 0.00000 0.00008 0.99170 0.00000 0.00000 6 3S 0.00000 0.00032 0.00000 0.28351 0.18002 7 3PX 0.03012 0.00000 0.00000 -0.00006 -0.00437 8 3PY 0.00000 0.02955 0.00000 -0.10308 0.04283 9 3PZ 0.00000 0.00000 0.02632 -0.00001 -0.00001 10 4S 0.00000 -0.00208 0.00000 0.04022 0.04221 11 4PX -0.00622 0.00000 0.00000 0.00000 -0.00012 12 4PY 0.00000 -0.00629 0.00000 0.00737 0.00252 13 4PZ 0.00000 0.00000 -0.00687 0.00000 0.00000 14 5XX 0.00000 0.00076 0.00000 -0.00161 0.03629 15 5YY 0.00000 -0.00271 0.00000 0.02139 -0.02844 16 5ZZ 0.00000 0.00086 0.00000 -0.02117 -0.01103 17 5XY -0.00096 0.00000 0.00000 0.00000 0.00018 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 -0.05194 -0.13662 21 2S 0.00067 -0.00005 0.00000 0.11416 0.30168 22 2PX -0.00038 -0.00003 0.00000 -0.02923 -0.04051 23 2PY -0.00001 -0.00004 0.00000 -0.00340 0.00496 24 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 25 3S -0.00064 0.00030 0.00000 0.10756 0.30191 26 3PX 0.00294 -0.00011 0.00000 -0.01871 -0.03094 27 3PY -0.00008 0.00025 0.00000 -0.00317 0.00376 28 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 29 4XX -0.00188 0.00004 0.00000 0.00932 0.01706 30 4YY 0.00073 -0.00009 0.00000 0.00184 0.00258 31 4ZZ 0.00073 0.00002 0.00000 0.00100 0.00222 32 4XY 0.00011 0.00044 0.00000 0.00068 -0.00085 33 4XZ 0.00000 0.00000 0.00037 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 -0.05205 -0.14652 36 2S -0.00068 -0.00005 0.00000 0.11441 0.32334 37 2PX -0.00038 0.00003 0.00000 0.02928 0.04331 38 2PY 0.00001 -0.00004 0.00000 -0.00340 0.00508 39 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 40 3S 0.00065 0.00030 0.00000 0.10780 0.32419 41 3PX 0.00294 0.00012 0.00000 0.01874 0.03314 42 3PY 0.00008 0.00025 0.00000 -0.00317 0.00386 43 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 44 4XX 0.00189 0.00004 0.00000 0.00933 0.01820 45 4YY -0.00073 -0.00009 0.00000 0.00184 0.00270 46 4ZZ -0.00073 0.00002 0.00000 0.00100 0.00228 47 4XY 0.00011 -0.00044 0.00000 -0.00068 0.00087 48 4XZ 0.00000 0.00000 -0.00037 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 -0.19292 0.10891 51 2S 0.00000 -0.00126 0.00000 0.43078 -0.24589 52 2PX -0.00005 0.00000 0.00000 -0.00001 -0.00038 53 2PY 0.00000 -0.00041 0.00000 0.08265 -0.01369 54 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 55 3S 0.00000 0.00268 0.00000 0.41131 -0.24591 56 3PX 0.00013 0.00000 0.00000 -0.00001 -0.00029 57 3PY 0.00000 0.00405 0.00000 0.05663 -0.01543 58 3PZ 0.00000 0.00000 0.00015 0.00000 0.00000 59 4XX 0.00000 -0.00114 0.00000 0.00402 -0.00134 60 4YY 0.00000 0.00195 0.00000 0.03155 -0.01273 61 4ZZ 0.00000 -0.00114 0.00000 0.00360 -0.00299 62 4XY -0.00065 0.00000 0.00000 0.00000 -0.00007 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -1.17141 -0.89008 -0.59475 -0.58890 -0.53820 1 1 Cl 1S 0.00062 0.07638 0.01491 0.00003 0.00000 2 2S -0.00274 -0.33530 -0.06977 -0.00016 0.00000 3 2PX -0.06413 0.00000 0.00029 -0.19441 0.00000 4 2PY -0.00061 0.00044 -0.19662 -0.00030 0.00001 5 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.19857 6 3S 0.00560 0.74767 0.14651 0.00034 0.00001 7 3PX 0.14135 -0.00001 -0.00074 0.50235 0.00000 8 3PY 0.00128 -0.00640 0.50317 0.00077 -0.00002 9 3PZ 0.00000 0.00001 0.00002 0.00000 0.51418 10 4S 0.00132 0.20836 0.12277 0.00028 0.00001 11 4PX 0.00443 0.00000 -0.00012 0.08314 0.00000 12 4PY 0.00008 0.01634 0.11381 0.00019 -0.00001 13 4PZ 0.00000 0.00000 0.00001 0.00000 0.20884 14 5XX 0.00110 -0.01432 0.02340 -0.00001 0.00000 15 5YY -0.00086 -0.00092 -0.05618 -0.00007 0.00000 16 5ZZ -0.00034 -0.01214 0.01072 0.00003 0.00000 17 5XY -0.00593 0.00000 0.00002 -0.02778 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03670 20 2 F 1S -0.16574 0.07767 0.01006 0.05136 0.00000 21 2S 0.36267 -0.16386 -0.01934 -0.11178 0.00001 22 2PX -0.04627 -0.07883 -0.04745 -0.29805 0.00004 23 2PY 0.00200 0.00579 0.09522 -0.00399 0.00000 24 2PZ 0.00000 0.00001 0.00001 0.00003 0.15184 25 3S 0.37293 -0.22758 -0.04148 -0.17145 0.00002 26 3PX -0.03658 -0.03804 -0.02731 -0.19500 0.00003 27 3PY 0.00169 0.00305 0.06166 -0.00892 0.00000 28 3PZ 0.00000 0.00000 0.00001 0.00002 0.10000 29 4XX 0.01900 0.00905 0.00362 0.02112 0.00000 30 4YY 0.00213 0.00145 0.00146 -0.00114 0.00000 31 4ZZ 0.00116 0.00236 0.00063 -0.00226 0.00000 32 4XY -0.00029 -0.00091 -0.00793 0.00145 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01014 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00098 35 3 F 1S 0.15700 0.07769 0.01021 -0.05134 0.00000 36 2S -0.34339 -0.16392 -0.01967 0.11175 0.00001 37 2PX -0.04370 0.07890 0.04834 -0.29817 -0.00004 38 2PY -0.00170 0.00580 0.09536 0.00430 0.00000 39 2PZ 0.00000 0.00001 0.00001 -0.00003 0.15209 40 3S -0.35359 -0.22766 -0.04201 0.17138 0.00002 41 3PX -0.03462 0.03807 0.02789 -0.19509 -0.00003 42 3PY -0.00146 0.00305 0.06174 0.00912 0.00000 43 3PZ 0.00000 0.00000 0.00001 -0.00002 0.10018 44 4XX -0.01792 0.00905 0.00368 -0.02113 0.00000 45 4YY -0.00197 0.00145 0.00146 0.00114 0.00000 46 4ZZ -0.00103 0.00236 0.00063 0.00227 0.00000 47 4XY -0.00024 0.00091 0.00794 0.00147 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.01016 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00098 50 4 F 1S 0.00327 0.07638 -0.05273 -0.00007 0.00000 51 2S -0.00739 -0.16761 0.10902 0.00015 0.00000 52 2PX 0.01249 0.00000 -0.00022 0.19826 0.00000 53 2PY -0.00039 0.11941 -0.44680 -0.00061 -0.00001 54 2PZ 0.00000 0.00001 -0.00001 0.00000 0.39983 55 3S -0.00740 -0.21927 0.18803 0.00024 0.00000 56 3PX 0.00952 0.00000 -0.00015 0.13393 0.00000 57 3PY -0.00045 0.06303 -0.28718 -0.00039 -0.00001 58 3PZ 0.00000 0.00000 -0.00001 0.00000 0.26964 59 4XX -0.00004 -0.00177 -0.00041 0.00000 0.00000 60 4YY -0.00038 0.01060 -0.03206 -0.00004 0.00000 61 4ZZ -0.00009 -0.00010 0.00126 0.00000 0.00000 62 4XY 0.00222 0.00000 -0.00002 0.01528 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.02319 16 17 18 19 20 O O O O O Eigenvalues -- -0.47544 -0.43667 -0.41263 -0.40893 -0.39200 1 1 Cl 1S -0.00001 0.00000 0.00603 0.00000 0.00004 2 2S 0.00005 0.00001 -0.02813 0.00000 -0.00018 3 2PX 0.05232 0.00000 0.00001 0.00000 0.00946 4 2PY 0.00004 0.00000 -0.03964 0.00000 -0.00017 5 2PZ 0.00000 0.10958 0.00000 -0.00029 0.00000 6 3S -0.00011 -0.00002 0.06413 0.00000 0.00040 7 3PX -0.13883 0.00000 -0.00001 0.00000 -0.03270 8 3PY -0.00012 0.00000 0.09992 0.00000 0.00043 9 3PZ 0.00000 -0.29063 0.00001 0.00077 0.00000 10 4S -0.00011 -0.00001 0.04701 0.00000 0.00032 11 4PX -0.01454 0.00000 -0.00020 0.00003 0.06942 12 4PY -0.00001 0.00000 0.13949 0.00000 0.00035 13 4PZ 0.00000 -0.12804 0.00000 0.00034 0.00000 14 5XX 0.00002 0.00000 -0.07672 0.00000 -0.00026 15 5YY 0.00001 0.00000 0.05494 0.00000 0.00013 16 5ZZ -0.00001 0.00000 0.00821 0.00000 0.00005 17 5XY -0.05965 0.00000 -0.00008 0.00000 0.03644 18 5XZ 0.00000 0.00010 0.00000 0.06174 0.00000 19 5YZ 0.00000 -0.03034 0.00000 0.00004 0.00000 20 2 F 1S -0.00756 0.00000 -0.00665 0.00000 0.00248 21 2S 0.00443 0.00000 0.00887 0.00001 0.00397 22 2PX 0.12619 -0.00005 0.27019 0.00005 0.08008 23 2PY -0.19385 0.00002 0.33666 0.00000 0.42103 24 2PZ -0.00002 -0.26539 -0.00005 0.46439 -0.00001 25 3S 0.04736 -0.00001 0.02309 -0.00002 -0.03954 26 3PX 0.08513 -0.00003 0.19692 0.00004 0.07082 27 3PY -0.15541 0.00002 0.23297 0.00000 0.30213 28 3PZ -0.00001 -0.18261 -0.00003 0.34297 -0.00001 29 4XX -0.01493 0.00000 -0.01735 0.00000 -0.00292 30 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4YZ 0.00000 0.00000 0.00000 0.00153 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.98700 4 2PY 1.98761 5 2PZ 1.99464 6 3S 1.61554 7 3PX 0.78916 8 3PY 0.81271 9 3PZ 1.52676 10 4S 0.38575 11 4PX 0.07859 12 4PY 0.18006 13 4PZ 0.48726 14 5XX 0.03841 15 5YY 0.03145 16 5ZZ -0.01417 17 5XY 0.03084 18 5XZ 0.01966 19 5YZ 0.01259 20 2 F 1S 1.99332 21 2S 0.95162 22 2PX 0.89393 23 2PY 1.15607 24 2PZ 1.20619 25 3S 1.00764 26 3PX 0.60483 27 3PY 0.75825 28 3PZ 0.77658 29 4XX 0.03398 30 4YY 0.00392 31 4ZZ 0.00224 32 4XY 0.00278 33 4XZ 0.00288 34 4YZ 0.00006 35 3 F 1S 1.99332 36 2S 0.95163 37 2PX 0.89394 38 2PY 1.15607 39 2PZ 1.20620 40 3S 1.00759 41 3PX 0.60475 42 3PY 0.75822 43 3PZ 0.77656 44 4XX 0.03400 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 0.97289 52 2PX 1.21660 53 2PY 0.79002 54 2PZ 1.23281 55 3S 0.97706 56 3PX 0.74196 57 3PY 0.52101 58 3PZ 0.75043 59 4XX 0.00574 60 4YY 0.04390 61 4ZZ 0.00527 62 4XY 0.00401 63 4XZ 0.00013 64 4YZ 0.00429 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778186 0.039298 0.039213 0.095275 2 F 0.039298 9.374418 0.001112 -0.020539 3 F 0.039213 0.001112 9.374417 -0.020547 4 F 0.095275 -0.020539 -0.020547 9.205355 Mulliken charges: 1 1 Cl 1.048028 2 F -0.394290 3 F -0.394195 4 F -0.259544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048028 2 F -0.394290 3 F -0.394195 4 F -0.259544 Electronic spatial extent (au): = 318.8665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.8391 Z= 0.0004 Tot= 0.8391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8562 YY= -24.7908 ZZ= -25.4525 XY= -0.0005 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4897 YY= 2.5757 ZZ= 1.9140 XY= -0.0005 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0059 YYY= -1.7170 ZZZ= -0.0004 XYY= -0.0005 XXY= -2.7199 XXZ= 0.0002 XZZ= -0.0004 YZZ= -1.2129 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.8256 YYYY= -72.1695 ZZZZ= -18.4464 XXXY= -0.0015 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -44.7721 XXZZ= -34.8123 YYZZ= -15.9416 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.919119016057D+02 E-N=-2.190447519687D+03 KE= 7.561126539441D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793171 136.910369 2 O -24.778215 37.085292 3 O -24.696937 37.084138 4 O -24.696836 37.084061 5 O -9.684464 21.571917 6 O -7.450289 20.540501 7 O -7.448261 20.546519 8 O -7.431664 20.575532 9 O -1.281632 3.488800 10 O -1.173686 3.849070 11 O -1.171408 3.746323 12 O -0.890082 4.003823 13 O -0.594755 2.996181 14 O -0.588899 3.013131 15 O -0.538196 2.574021 16 O -0.475443 3.096282 17 O -0.436667 3.207400 18 O -0.412632 3.174920 19 O -0.408928 3.145173 20 O -0.392001 3.394042 21 O -0.374359 3.483115 22 O -0.334567 3.485717 23 V -0.150816 3.927667 24 V -0.051962 4.419168 25 V 0.283929 1.864853 26 V 0.347694 2.483235 27 V 0.380963 2.431875 28 V 0.390956 2.033740 29 V 0.598233 3.038939 30 V 0.640453 2.837330 31 V 0.659862 2.820035 32 V 0.773649 2.856089 33 V 0.804460 3.278530 34 V 1.062576 3.377201 35 V 1.122325 4.019751 36 V 1.125755 4.183167 37 V 1.165899 3.788127 38 V 1.207752 4.415785 39 V 1.237105 4.401155 40 V 1.249283 4.362322 41 V 1.258259 4.580028 42 V 1.361713 4.415466 43 V 1.475298 3.217217 44 V 1.549077 3.280865 45 V 1.781277 2.794316 46 V 1.782955 2.996703 47 V 1.783501 2.900045 48 V 1.819839 2.905006 49 V 1.824020 3.355246 50 V 1.845237 2.816944 51 V 1.849018 2.821603 52 V 1.874665 2.916871 53 V 1.893677 3.110015 54 V 1.927348 3.159254 55 V 1.942275 3.116527 56 V 1.949877 3.246492 57 V 1.998669 3.365453 58 V 2.215626 5.165375 59 V 2.320517 5.616610 60 V 2.608386 5.196769 61 V 3.641179 10.744348 62 V 3.809927 11.115911 63 V 4.209529 12.139767 64 V 4.303657 14.258359 Total kinetic energy from orbitals= 7.561126539441D+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: cg1417_clf3_optf_pop Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75524 2 Cl 1 S Cor( 2S) 1.99998 -10.65369 3 Cl 1 S Val( 3S) 1.89522 -0.93770 4 Cl 1 S Ryd( 4S) 0.01298 0.38908 5 Cl 1 S Ryd( 5S) 0.00001 4.15159 6 Cl 1 px Cor( 2p) 1.99998 -7.44715 7 Cl 1 px Val( 3p) 0.84460 -0.34294 8 Cl 1 px Ryd( 4p) 0.00510 0.50422 9 Cl 1 py Cor( 2p) 1.99998 -7.44580 10 Cl 1 py Val( 3p) 0.95303 -0.38550 11 Cl 1 py Ryd( 4p) 0.00756 0.41604 12 Cl 1 pz Cor( 2p) 2.00000 -7.43018 13 Cl 1 pz Val( 3p) 1.99694 -0.44421 14 Cl 1 pz Ryd( 4p) 0.00245 0.38482 15 Cl 1 dxy Ryd( 3d) 0.01165 0.71652 16 Cl 1 dxz Ryd( 3d) 0.00687 0.72589 17 Cl 1 dyz Ryd( 3d) 0.00397 0.71784 18 Cl 1 dx2y2 Ryd( 3d) 0.02709 0.85353 19 Cl 1 dz2 Ryd( 3d) 0.00802 0.78723 20 F 2 S Cor( 1S) 1.99999 -24.56091 21 F 2 S Val( 2S) 1.96193 -1.23780 22 F 2 S Ryd( 3S) 0.00059 1.58169 23 F 2 S Ryd( 4S) 0.00002 3.65345 24 F 2 px Val( 2p) 1.55652 -0.39974 25 F 2 px Ryd( 3p) 0.00018 1.61179 26 F 2 py Val( 2p) 1.93516 -0.39794 27 F 2 py Ryd( 3p) 0.00018 1.25886 28 F 2 pz Val( 2p) 1.99538 -0.39927 29 F 2 pz Ryd( 3p) 0.00009 1.23003 30 F 2 dxy Ryd( 3d) 0.00123 1.87285 31 F 2 dxz Ryd( 3d) 0.00113 1.86350 32 F 2 dyz Ryd( 3d) 0.00001 1.84079 33 F 2 dx2y2 Ryd( 3d) 0.00151 2.06175 34 F 2 dz2 Ryd( 3d) 0.00049 1.92520 35 F 3 S Cor( 1S) 1.99999 -24.56098 36 F 3 S Val( 2S) 1.96189 -1.23792 37 F 3 S Ryd( 3S) 0.00059 1.58186 38 F 3 S Ryd( 4S) 0.00002 3.65355 39 F 3 px Val( 2p) 1.55651 -0.39987 40 F 3 px Ryd( 3p) 0.00018 1.61186 41 F 3 py Val( 2p) 1.93514 -0.39804 42 F 3 py Ryd( 3p) 0.00018 1.25882 43 F 3 pz Val( 2p) 1.99537 -0.39938 44 F 3 pz Ryd( 3p) 0.00009 1.22999 45 F 3 dxy Ryd( 3d) 0.00124 1.87282 46 F 3 dxz Ryd( 3d) 0.00113 1.86347 47 F 3 dyz Ryd( 3d) 0.00001 1.84068 48 F 3 dx2y2 Ryd( 3d) 0.00151 2.06190 49 F 3 dz2 Ryd( 3d) 0.00049 1.92520 50 F 4 S Cor( 1S) 1.99998 -24.62898 51 F 4 S Val( 2S) 1.95238 -1.31289 52 F 4 S Ryd( 3S) 0.00024 1.66259 53 F 4 S Ryd( 4S) 0.00001 3.43072 54 F 4 px Val( 2p) 1.97084 -0.46358 55 F 4 px Ryd( 3p) 0.00063 1.25208 56 F 4 py Val( 2p) 1.39074 -0.46678 57 F 4 py Ryd( 3p) 0.00012 1.56708 58 F 4 pz Val( 2p) 1.99488 -0.46606 59 F 4 pz Ryd( 3p) 0.00005 1.19197 60 F 4 dxy Ryd( 3d) 0.00174 1.84440 61 F 4 dxz Ryd( 3d) 0.00003 1.78857 62 F 4 dyz Ryd( 3d) 0.00161 1.82726 63 F 4 dx2y2 Ryd( 3d) 0.00200 2.07679 64 F 4 dz2 Ryd( 3d) 0.00058 1.90482 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22459 9.99993 5.68979 0.08569 15.77541 F 2 -0.45441 1.99999 7.44898 0.00544 9.45441 F 3 -0.45434 1.99999 7.44891 0.00544 9.45434 F 4 -0.31583 1.99998 7.30884 0.00701 9.31583 ======================================================================= * Total * 0.00000 15.99990 27.89653 0.10357 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89653 ( 99.6304% of 28) Natural Minimal Basis 43.89643 ( 99.7646% of 44) Natural Rydberg Basis 0.10357 ( 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 42.87266 1.12734 8 1 0 13 0 2 0.65 10(2) 1.50 42.87266 1.12734 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 0.51267 ( 1.165% of 44) Rydberg non-Lewis 0.03662 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54929 ( 1.248% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85712) BD ( 1)Cl 1 - F 2 ( 20.01%) 0.4473*Cl 1 s( 6.79%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1046 0.2388 -0.0018 0.0000 -0.7052 0.0478 0.0000 0.2661 0.1726 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.5432 0.1908 ( 79.99%) 0.8944* F 2 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 -0.2741 -0.0089 0.0014 0.9603 0.0036 0.0351 -0.0016 -0.0001 0.0000 -0.0007 0.0000 0.0000 -0.0315 0.0180 2. (1.85713) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1047 -0.2388 0.0018 0.0000 -0.7052 0.0481 0.0000 -0.2660 -0.1726 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.5432 -0.1908 ( 79.99%) 0.8944* F 3 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 0.9603 0.0036 -0.0351 0.0016 0.0001 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 3. (1.90748) BD ( 1)Cl 1 - F 4 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.21( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0482 -0.0011 0.0000 0.0000 -0.0001 0.0000 -0.8682 0.1635 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.3834 0.0533 ( 68.08%) 0.8251* F 4 s( 7.14%)p12.98( 92.67%)d 0.03( 0.19%) 0.0000 0.2672 0.0016 -0.0017 0.0000 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 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 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 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( 90.97%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0001 0.0000 0.0000 0.2989 0.0157 0.0000 -0.0023 -0.0001 0.0000 0.0000 0.0000 -0.0210 0.0169 14. (1.99937) LP ( 1) F 2 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 0.2765 -0.0037 -0.1381 0.0003 0.0000 0.0000 0.0035 0.0000 0.0000 0.0006 -0.0010 15. (1.99633) 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 0.0001 0.0000 -0.0001 0.0000 0.9998 -0.0012 0.0000 -0.0218 0.0011 0.0000 0.0000 16. (1.93560) LP ( 3) F 2 s( 2.03%)p48.22( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 0.0044 0.0005 0.9895 -0.0012 0.0001 0.0000 -0.0239 0.0000 0.0000 -0.0012 -0.0016 17. (1.99937) LP ( 1) F 3 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.2766 0.0037 -0.1381 0.0003 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0006 -0.0010 18. (1.99633) 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 -0.0001 0.0000 -0.0001 0.0000 0.9998 -0.0012 0.0000 0.0218 0.0011 0.0000 0.0000 19. (1.93558) LP ( 3) F 3 s( 2.03%)p48.26( 97.91%)d 0.03( 0.06%) 0.0000 0.1424 -0.0007 -0.0004 -0.0045 -0.0005 0.9895 -0.0012 0.0001 0.0000 0.0239 0.0000 0.0000 -0.0012 -0.0016 20. (1.99938) LP ( 1) F 4 s( 92.84%)p 0.08( 7.16%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 0.0000 0.0000 -0.2675 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0010 21. (1.99622) 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 0.0259 0.0000 0.0000 22. (1.97236) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 0.0000 0.0000 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.59%)d62.03( 98.41%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0346 0.1211 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9920 0.0001 0.0000 0.0000 0.0002 24. (0.00813) RY*( 2)Cl 1 s( 21.50%)p 2.30( 49.38%)d 1.35( 29.12%) 0.0000 0.0000 0.0331 0.4625 0.0010 0.0000 0.0000 -0.0002 0.0000 -0.1104 -0.6940 0.0000 0.0000 -0.0001 -0.0002 0.0000 0.0001 0.1080 0.5287 25. (0.00687) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 1.0000 0.0000 0.0000 0.0000 26. (0.00375) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0079 0.0943 0.0000 0.0000 0.9955 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0640 0.9903 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.1231 -0.0002 0.0000 -0.0002 0.0003 28. (0.00045) RY*( 6)Cl 1 s( 17.46%)p 0.79( 13.85%)d 3.93( 68.69%) 0.0000 0.0000 0.0092 0.4064 0.0967 0.0000 0.0000 0.0002 0.0000 0.0035 -0.3721 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 -0.2206 -0.7989 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0334 -0.9950 0.0000 0.0002 0.0940 0.0000 -0.0006 30. (0.00015) RY*( 8)Cl 1 s( 50.15%)p 0.59( 29.64%)d 0.40( 20.21%) 0.0000 0.0000 0.0094 0.7048 0.0683 0.0000 0.0000 0.0002 0.0000 -0.0552 0.5416 0.0000 0.0000 0.0002 -0.0001 0.0000 0.0000 0.4494 -0.0097 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00063) RY*( 1) F 2 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0243 -0.0023 -0.3931 0.0071 -0.0901 0.0000 0.0000 0.2762 0.0000 0.0000 -0.2785 0.1254 33. (0.00021) RY*( 2) F 2 s( 4.10%)p19.42( 79.52%)d 4.00( 16.39%) 0.0000 -0.0017 0.1343 0.1514 0.0045 -0.2110 -0.0067 0.8664 0.0000 -0.0004 -0.3588 -0.0009 0.0001 0.1296 0.1355 34. (0.00020) RY*( 3) F 2 s( 0.00%)p 1.00( 14.26%)d 6.01( 85.74%) 0.0000 0.0000 0.0002 0.0002 0.0000 -0.0003 0.0000 0.0009 0.0207 0.3770 -0.0004 0.9220 -0.0861 0.0002 0.0000 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 84.17%)d 0.19( 15.83%) 36. (0.00004) RY*( 5) F 2 s( 8.91%)p 4.02( 35.84%)d 6.20( 55.25%) 37. (0.00004) RY*( 6) F 2 s( 7.29%)p 1.03( 7.50%)d11.69( 85.22%) 38. (0.00002) RY*( 7) F 2 s( 66.07%)p 0.05( 3.34%)d 0.46( 30.60%) 39. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 1.62%)d60.89( 98.38%) 40. (0.00000) RY*( 9) F 2 s( 42.92%)p 1.25( 53.45%)d 0.08( 3.64%) 41. (0.00000) RY*(10) F 2 s( 3.95%)p 1.08( 4.28%)d23.22( 91.77%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.26%)d 0.25( 16.95%) 0.0000 0.0013 0.8168 0.0244 0.0023 0.3931 0.0071 -0.0899 0.0000 0.0000 -0.2760 0.0000 0.0000 -0.2786 0.1254 43. (0.00021) RY*( 2) F 3 s( 4.09%)p19.43( 79.52%)d 4.00( 16.38%) 0.0000 -0.0017 0.1341 0.1515 -0.0045 0.2109 -0.0068 0.8664 0.0000 -0.0004 0.3587 0.0009 0.0001 0.1299 0.1354 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.27%)d 6.01( 85.73%) 0.0000 0.0000 0.0002 0.0002 0.0000 0.0003 0.0000 0.0009 0.0207 0.3772 0.0004 -0.9219 -0.0861 0.0002 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.16%)d 0.19( 15.84%) 46. (0.00004) RY*( 5) F 3 s( 8.88%)p 4.03( 35.81%)d 6.23( 55.31%) 47. (0.00004) RY*( 6) F 3 s( 7.28%)p 1.03( 7.50%)d11.71( 85.22%) 48. (0.00002) RY*( 7) F 3 s( 66.10%)p 0.05( 3.35%)d 0.46( 30.55%) 49. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 1.62%)d60.91( 98.38%) 50. (0.00000) RY*( 9) F 3 s( 42.92%)p 1.25( 53.45%)d 0.08( 3.63%) 51. (0.00000) RY*(10) F 3 s( 3.96%)p 1.08( 4.28%)d23.17( 91.76%) 52. (0.00077) RY*( 1) F 4 s( 0.00%)p 1.00( 78.02%)d 0.28( 21.98%) 0.0000 0.0000 0.0003 0.0000 0.0115 -0.8832 0.0000 0.0001 0.0000 0.0000 -0.4688 0.0000 0.0000 0.0000 0.0001 53. (0.00034) RY*( 2) F 4 s( 66.57%)p 0.41( 27.25%)d 0.09( 6.18%) 0.0000 -0.0013 0.8149 0.0419 0.0000 0.0003 -0.0018 0.5220 0.0001 0.0014 0.0001 0.0000 -0.0033 -0.1256 0.2144 54. (0.00032) RY*( 3) F 4 s( 0.00%)p 1.00( 13.53%)d 6.39( 86.47%) 0.0000 0.0000 0.0029 0.0002 0.0000 0.0000 0.0000 0.0019 -0.0239 -0.3670 0.0000 0.0000 0.9299 -0.0005 0.0008 55. (0.00008) RY*( 4) F 4 s( 0.00%)p 1.00( 22.06%)d 3.53( 77.94%) 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( 5.64%)p 0.16( 0.90%)d16.57( 93.46%) 58. (0.00002) RY*( 7) F 4 s( 11.00%)p 1.26( 13.86%)d 6.83( 75.14%) 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( 85.38%)p 0.00( 0.38%)d 0.17( 14.24%) 61. (0.00000) RY*(10) F 4 s( 31.43%)p 1.84( 57.77%)d 0.34( 10.80%) 62. (0.18173) BD*( 1)Cl 1 - F 2 ( 79.99%) 0.8944*Cl 1 s( 6.79%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1046 0.2388 -0.0018 0.0000 -0.7052 0.0478 0.0000 0.2661 0.1726 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.5432 0.1908 ( 20.01%) -0.4473* F 2 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 -0.2741 -0.0089 0.0014 0.9603 0.0036 0.0351 -0.0016 -0.0001 0.0000 -0.0007 0.0000 0.0000 -0.0315 0.0180 63. (0.18170) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1047 -0.2388 0.0018 0.0000 -0.7052 0.0481 0.0000 -0.2660 -0.1726 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.5432 -0.1908 ( 20.01%) -0.4473* F 3 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 0.9603 0.0036 -0.0351 0.0016 0.0001 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 64. (0.14924) BD*( 1)Cl 1 - F 4 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.21( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0482 -0.0011 0.0000 0.0000 -0.0001 0.0000 -0.8682 0.1635 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.3834 0.0533 ( 31.92%) -0.5650* F 4 s( 7.14%)p12.98( 92.67%)d 0.03( 0.19%) 0.0000 0.2672 0.0016 -0.0017 0.0000 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 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 90.0 182.0 4.9 2. BD ( 1)Cl 1 - F 3 90.0 182.9 90.0 33.7 149.1 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 90.0 182.0 4.9 63. BD*( 1)Cl 1 - F 3 90.0 182.9 90.0 33.7 149.1 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 1.08 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 6.87 0.73 0.064 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 86.65 0.73 0.227 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 32.23 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 86.66 0.73 0.227 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.87 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 32.23 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 44.89 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 44.88 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 3.20 0.73 0.044 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.46 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 0.027 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 5.41 1.31 0.079 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.38 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 2.34 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 2.38 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 2.77 1.18 0.051 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 2.70 0.63 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 0.70 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 0.097 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 2.22 0.43 0.098 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 64. BD*( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 48.79 0.17 0.198 64. BD*( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 48.75 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 1.85712 -0.56978 63(g),64(g),62(g),30(g) 47(v) 2. BD ( 1)Cl 1 - F 3 1.85713 -0.57007 62(g),64(g),63(g),30(g) 37(v) 3. BD ( 1)Cl 1 - F 4 1.90748 -0.73329 62(g),63(g),64(g),30(g) 4. CR ( 1)Cl 1 2.00000 -100.75524 5. CR ( 2)Cl 1 1.99998 -10.65367 6. CR ( 3)Cl 1 1.99998 -7.44715 7. CR ( 4)Cl 1 1.99998 -7.44580 8. CR ( 5)Cl 1 2.00000 -7.43017 9. CR ( 1) F 2 1.99999 -24.56095 63(v) 10. CR ( 1) F 3 1.99999 -24.56102 62(v) 11. CR ( 1) F 4 1.99998 -24.62899 62(v),63(v) 12. LP ( 1)Cl 1 1.99930 -0.44535 13. LP ( 2)Cl 1 1.99924 -0.90489 64(g) 14. LP ( 1) F 2 1.99937 -1.14686 63(v),27(v) 15. LP ( 2) F 2 1.99633 -0.40010 25(v) 16. LP ( 3) F 2 1.93560 -0.41601 64(v),63(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14692 62(v),27(v) 18. LP ( 2) F 3 1.99633 -0.40021 25(v) 19. LP ( 3) F 3 1.93558 -0.41611 64(v),62(v),23(v) 20. LP ( 1) F 4 1.99938 -1.23969 62(v),63(v) 21. LP ( 2) F 4 1.99622 -0.46720 26(v) 22. LP ( 3) F 4 1.97236 -0.46474 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70250 24. RY*( 2)Cl 1 0.00813 0.42647 25. RY*( 3)Cl 1 0.00687 0.72589 26. RY*( 4)Cl 1 0.00375 0.70984 27. RY*( 5)Cl 1 0.00167 0.51648 28. RY*( 6)Cl 1 0.00045 0.83132 29. RY*( 7)Cl 1 0.00030 0.39396 30. RY*( 8)Cl 1 0.00015 0.51501 31. RY*( 9)Cl 1 0.00000 4.12444 32. RY*( 1) F 2 0.00063 1.68628 33. RY*( 2) F 2 0.00021 1.48734 34. RY*( 3) F 2 0.00020 1.74580 35. RY*( 4) F 2 0.00007 1.35841 36. RY*( 5) F 2 0.00004 1.70993 37. RY*( 6) F 2 0.00004 2.16235 38. RY*( 7) F 2 0.00002 2.54024 39. RY*( 8) F 2 0.00001 1.83092 40. RY*( 9) F 2 0.00000 2.50220 41. RY*( 10) F 2 0.00000 1.87897 42. RY*( 1) F 3 0.00063 1.68637 43. RY*( 2) F 3 0.00021 1.48735 44. RY*( 3) F 3 0.00020 1.74566 45. RY*( 4) F 3 0.00007 1.35848 46. RY*( 5) F 3 0.00004 1.70984 47. RY*( 6) F 3 0.00004 2.16275 48. RY*( 7) F 3 0.00002 2.53968 49. RY*( 8) F 3 0.00001 1.83082 50. RY*( 9) F 3 0.00000 2.50280 51. RY*( 10) F 3 0.00000 1.87895 52. RY*( 1) F 4 0.00077 1.45601 53. RY*( 2) F 4 0.00034 1.86138 54. RY*( 3) F 4 0.00032 1.70294 55. RY*( 4) F 4 0.00008 1.64163 56. RY*( 5) F 4 0.00003 1.78857 57. RY*( 6) F 4 0.00004 2.00084 58. RY*( 7) F 4 0.00002 1.87194 59. RY*( 8) F 4 0.00000 1.31743 60. RY*( 9) F 4 0.00000 3.30267 61. RY*( 10) F 4 0.00000 1.60613 62. BD*( 1)Cl 1 - F 2 0.18173 0.16338 63(g),64(g),30(g),37(g) 42(v),24(g),47(v) 63. BD*( 1)Cl 1 - F 3 0.18170 0.16349 62(g),64(g),30(g),47(g) 32(v),24(g),37(v) 64. BD*( 1)Cl 1 - F 4 0.14924 -0.00272 62(g),63(g),30(g),24(g) ------------------------------- Total Lewis 43.45071 ( 98.7516%) Valence non-Lewis 0.51267 ( 1.1652%) Rydberg non-Lewis 0.03662 ( 0.0832%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|CG1417|22- Feb-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||cg1417_clf3_optf_pop||0,1|Cl,-0.8161059088 ,-0.3883242842,0.3831166835|F,-0.7914383781,-1.8476860743,-0.543199675 7|F,-0.7962167627,1.1534494613,1.1641202734|F,-0.3929263288,0.40143006 26,-1.0040372812||Version=EM64W-G09RevD.01|State=1-A|HF=-759.4653169|R MSD=3.546e-009|RMSF=3.816e-005|Dipole=-0.0847266,-0.1572732,0.2776058| Quadrupole=1.4554017,-2.061701,0.6062992,0.066007,-0.1028179,-2.243643 6|PG=C01 [X(Cl1F3)]||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 11 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:51:06 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" -------------------- cg1417_clf3_optf_pop -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-0.8161059088,-0.3883242842,0.3831166835 F,0,-0.7914383781,-1.8476860743,-0.5431996757 F,0,-0.7962167627,1.1534494613,1.1641202734 F,0,-0.3929263288,0.4014300626,-1.0040372812 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7287 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7284 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6514 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 174.2667 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.1318 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 87.1349 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -179.9914 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.816106 -0.388324 0.383117 2 9 0 -0.791438 -1.847686 -0.543200 3 9 0 -0.796217 1.153449 1.164120 4 9 0 -0.392926 0.401430 -1.004037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728701 0.000000 3 F 1.728418 3.452793 0.000000 4 F 1.651360 2.330173 2.330039 0.000000 Stoichiometry ClF3 Framework group C1[X(ClF3)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000067 0.373143 0.000066 2 9 0 1.726471 0.286689 -0.000066 3 9 0 -1.726322 0.286702 -0.000066 4 9 0 -0.000022 -1.278217 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9481190 4.4626110 3.3187821 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 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 191.9119016057 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= 6.97D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_clf3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3083911. 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) = -759.465316879 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -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 canonical form, NReq=3050645. 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= 4.92D+01 5.30D+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= 1.99D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 6.16D-15 6.67D-09 XBig12= 9.63D-06 8.56D-04. 12 vectors produced by pass 5 Test12= 6.16D-15 6.67D-09 XBig12= 1.35D-08 3.10D-05. 6 vectors produced by pass 6 Test12= 6.16D-15 6.67D-09 XBig12= 2.02D-11 1.33D-06. 2 vectors produced by pass 7 Test12= 6.16D-15 6.67D-09 XBig12= 1.19D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -- -101.79317 -24.77821 -24.69694 -24.69684 -9.68446 Alpha occ. eigenvalues -- -7.45029 -7.44826 -7.43166 -1.28163 -1.17369 Alpha occ. eigenvalues -- -1.17141 -0.89008 -0.59475 -0.58890 -0.53820 Alpha occ. eigenvalues -- -0.47544 -0.43667 -0.41263 -0.40893 -0.39200 Alpha occ. eigenvalues -- -0.37436 -0.33457 Alpha virt. eigenvalues -- -0.15082 -0.05196 0.28393 0.34769 0.38096 Alpha virt. eigenvalues -- 0.39096 0.59823 0.64045 0.65986 0.77365 Alpha virt. eigenvalues -- 0.80446 1.06258 1.12232 1.12576 1.16590 Alpha virt. eigenvalues -- 1.20775 1.23711 1.24928 1.25826 1.36171 Alpha virt. eigenvalues -- 1.47530 1.54908 1.78128 1.78296 1.78350 Alpha virt. eigenvalues -- 1.81984 1.82402 1.84524 1.84902 1.87467 Alpha virt. eigenvalues -- 1.89368 1.92735 1.94227 1.94988 1.99867 Alpha virt. eigenvalues -- 2.21563 2.32052 2.60839 3.64118 3.80993 Alpha virt. eigenvalues -- 4.20953 4.30366 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79317 -24.77821 -24.69694 -24.69684 -9.68446 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 0.00008 -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 -0.00055 -0.00054 0.06931 7 3PX 0.00000 0.00000 -0.00014 0.00014 0.00000 8 3PY 0.00001 -0.00028 -0.00003 -0.00003 -0.00170 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00149 -0.00067 -0.00042 -0.00041 -0.01071 11 4PX 0.00000 0.00000 0.00106 -0.00108 0.00000 12 4PY 0.00002 0.00046 0.00000 0.00000 0.00044 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00757 0.00020 0.00059 0.00058 -0.01404 15 5YY 0.00758 0.00067 0.00018 0.00018 -0.01444 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 0.00953 0.99294 -0.00008 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-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 0.00031 -0.00126 45 4YY 0.00006 -0.00002 -0.00817 0.00041 -0.00001 46 4ZZ 0.00006 0.00007 -0.00817 0.00041 -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 -0.00022 -0.00022 0.00124 56 3PX 0.00000 0.00000 0.00004 -0.00004 0.00000 57 3PY 0.00004 -0.00008 -0.00005 -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 0.00011 -0.00004 62 4XY 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0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00001 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 0.00000 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 0.00000 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 0.55164 37 2PX 0.00000 0.63632 38 2PY 0.00000 0.00000 0.84669 39 2PZ 0.00000 0.00000 0.00000 0.88669 40 3S 0.45236 0.00000 0.00000 0.00000 0.66097 41 3PX 0.00000 0.22866 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.30313 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 0.00056 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 0.33203 42 3PY 0.00000 0.43579 43 3PZ 0.00000 0.00000 0.46617 44 4XX 0.00000 0.00000 0.00000 0.00419 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 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00087 -0.00294 0.00000 -0.00009 0.00000 56 3PX -0.00362 0.00111 0.00000 -0.00027 0.00006 57 3PY -0.00476 -0.00477 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 -0.00015 -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 0.57388 52 2PX 0.00000 0.90465 53 2PY 0.00000 0.00000 0.55417 54 2PZ 0.00000 0.00000 0.00000 0.91611 55 3S 0.45288 0.00000 0.00000 0.00000 0.63392 56 3PX 0.00000 0.30836 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.18428 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 0.00239 60 4YY 0.01046 0.00000 0.00000 0.00000 0.01236 61 4ZZ 0.00206 0.00000 0.00000 0.00000 0.00340 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 0.42380 57 3PY 0.00000 0.24797 58 3PZ 0.00000 0.00000 0.44848 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 0.00162 63 4XZ 0.00000 0.00000 0.00004 64 4YZ 0.00000 0.00000 0.00000 0.00153 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.98700 4 2PY 1.98761 5 2PZ 1.99464 6 3S 1.61554 7 3PX 0.78916 8 3PY 0.81271 9 3PZ 1.52676 10 4S 0.38575 11 4PX 0.07859 12 4PY 0.18006 13 4PZ 0.48726 14 5XX 0.03841 15 5YY 0.03145 16 5ZZ -0.01417 17 5XY 0.03084 18 5XZ 0.01966 19 5YZ 0.01259 20 2 F 1S 1.99332 21 2S 0.95162 22 2PX 0.89393 23 2PY 1.15607 24 2PZ 1.20619 25 3S 1.00764 26 3PX 0.60483 27 3PY 0.75825 28 3PZ 0.77658 29 4XX 0.03398 30 4YY 0.00392 31 4ZZ 0.00224 32 4XY 0.00278 33 4XZ 0.00288 34 4YZ 0.00006 35 3 F 1S 1.99332 36 2S 0.95163 37 2PX 0.89394 38 2PY 1.15607 39 2PZ 1.20620 40 3S 1.00759 41 3PX 0.60475 42 3PY 0.75822 43 3PZ 0.77656 44 4XX 0.03400 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 0.97289 52 2PX 1.21660 53 2PY 0.79002 54 2PZ 1.23281 55 3S 0.97706 56 3PX 0.74196 57 3PY 0.52101 58 3PZ 0.75043 59 4XX 0.00574 60 4YY 0.04390 61 4ZZ 0.00527 62 4XY 0.00401 63 4XZ 0.00013 64 4YZ 0.00429 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778186 0.039298 0.039213 0.095275 2 F 0.039298 9.374418 0.001112 -0.020539 3 F 0.039213 0.001112 9.374417 -0.020547 4 F 0.095275 -0.020539 -0.020547 9.205355 Mulliken charges: 1 1 Cl 1.048028 2 F -0.394289 3 F -0.394195 4 F -0.259544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048028 2 F -0.394289 3 F -0.394195 4 F -0.259544 APT charges: 1 1 Cl 1.482148 2 F -0.594793 3 F -0.594816 4 F -0.292540 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.482148 2 F -0.594793 3 F -0.594816 4 F -0.292540 Electronic spatial extent (au): = 318.8665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.8391 Z= 0.0004 Tot= 0.8391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8562 YY= -24.7908 ZZ= -25.4525 XY= -0.0005 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4897 YY= 2.5757 ZZ= 1.9140 XY= -0.0005 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0059 YYY= -1.7170 ZZZ= -0.0004 XYY= -0.0005 XXY= -2.7199 XXZ= 0.0002 XZZ= -0.0004 YZZ= -1.2129 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.8256 YYYY= -72.1695 ZZZZ= -18.4464 XXXY= -0.0015 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -44.7721 XXZZ= -34.8123 YYZZ= -15.9416 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.919119016057D+02 E-N=-2.190447520629D+03 KE= 7.561126542466D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793171 136.910369 2 O -24.778215 37.085292 3 O -24.696937 37.084138 4 O -24.696836 37.084061 5 O -9.684464 21.571917 6 O -7.450289 20.540501 7 O -7.448261 20.546519 8 O -7.431664 20.575532 9 O -1.281632 3.488800 10 O -1.173686 3.849070 11 O -1.171408 3.746323 12 O -0.890082 4.003823 13 O -0.594755 2.996181 14 O -0.588899 3.013131 15 O -0.538196 2.574021 16 O -0.475443 3.096282 17 O -0.436667 3.207400 18 O -0.412632 3.174920 19 O -0.408928 3.145173 20 O -0.392001 3.394042 21 O -0.374359 3.483115 22 O -0.334567 3.485717 23 V -0.150816 3.927667 24 V -0.051962 4.419168 25 V 0.283929 1.864853 26 V 0.347694 2.483235 27 V 0.380963 2.431875 28 V 0.390956 2.033740 29 V 0.598233 3.038939 30 V 0.640453 2.837330 31 V 0.659862 2.820035 32 V 0.773649 2.856089 33 V 0.804460 3.278530 34 V 1.062576 3.377201 35 V 1.122325 4.019751 36 V 1.125755 4.183167 37 V 1.165899 3.788127 38 V 1.207752 4.415785 39 V 1.237105 4.401155 40 V 1.249283 4.362322 41 V 1.258259 4.580028 42 V 1.361713 4.415466 43 V 1.475298 3.217217 44 V 1.549077 3.280865 45 V 1.781277 2.794316 46 V 1.782955 2.996703 47 V 1.783501 2.900045 48 V 1.819839 2.905006 49 V 1.824020 3.355246 50 V 1.845237 2.816944 51 V 1.849018 2.821603 52 V 1.874665 2.916871 53 V 1.893677 3.110015 54 V 1.927348 3.159254 55 V 1.942275 3.116527 56 V 1.949877 3.246492 57 V 1.998669 3.365453 58 V 2.215626 5.165375 59 V 2.320517 5.616610 60 V 2.608386 5.196769 61 V 3.641179 10.744348 62 V 3.809927 11.115911 63 V 4.209529 12.139767 64 V 4.303657 14.258359 Total kinetic energy from orbitals= 7.561126542466D+02 Exact polarizability: 32.979 0.000 18.646 0.000 0.000 10.598 Approx polarizability: 68.952 -0.001 31.798 0.000 0.000 14.159 ******************************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: cg1417_clf3_optf_pop Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75524 2 Cl 1 S Cor( 2S) 1.99998 -10.65369 3 Cl 1 S Val( 3S) 1.89522 -0.93770 4 Cl 1 S Ryd( 4S) 0.01298 0.38908 5 Cl 1 S Ryd( 5S) 0.00001 4.15159 6 Cl 1 px Cor( 2p) 1.99998 -7.44715 7 Cl 1 px Val( 3p) 0.84460 -0.34294 8 Cl 1 px Ryd( 4p) 0.00510 0.50422 9 Cl 1 py Cor( 2p) 1.99998 -7.44580 10 Cl 1 py Val( 3p) 0.95303 -0.38550 11 Cl 1 py Ryd( 4p) 0.00756 0.41604 12 Cl 1 pz Cor( 2p) 2.00000 -7.43018 13 Cl 1 pz Val( 3p) 1.99694 -0.44421 14 Cl 1 pz Ryd( 4p) 0.00245 0.38482 15 Cl 1 dxy Ryd( 3d) 0.01165 0.71652 16 Cl 1 dxz Ryd( 3d) 0.00687 0.72589 17 Cl 1 dyz Ryd( 3d) 0.00397 0.71784 18 Cl 1 dx2y2 Ryd( 3d) 0.02709 0.85353 19 Cl 1 dz2 Ryd( 3d) 0.00802 0.78723 20 F 2 S Cor( 1S) 1.99999 -24.56091 21 F 2 S Val( 2S) 1.96193 -1.23780 22 F 2 S Ryd( 3S) 0.00059 1.58169 23 F 2 S Ryd( 4S) 0.00002 3.65345 24 F 2 px Val( 2p) 1.55652 -0.39974 25 F 2 px Ryd( 3p) 0.00018 1.61179 26 F 2 py Val( 2p) 1.93516 -0.39794 27 F 2 py Ryd( 3p) 0.00018 1.25886 28 F 2 pz Val( 2p) 1.99538 -0.39927 29 F 2 pz Ryd( 3p) 0.00009 1.23003 30 F 2 dxy Ryd( 3d) 0.00123 1.87285 31 F 2 dxz Ryd( 3d) 0.00113 1.86350 32 F 2 dyz Ryd( 3d) 0.00001 1.84079 33 F 2 dx2y2 Ryd( 3d) 0.00151 2.06175 34 F 2 dz2 Ryd( 3d) 0.00049 1.92520 35 F 3 S Cor( 1S) 1.99999 -24.56098 36 F 3 S Val( 2S) 1.96189 -1.23792 37 F 3 S Ryd( 3S) 0.00059 1.58186 38 F 3 S Ryd( 4S) 0.00002 3.65355 39 F 3 px Val( 2p) 1.55651 -0.39987 40 F 3 px Ryd( 3p) 0.00018 1.61186 41 F 3 py Val( 2p) 1.93514 -0.39804 42 F 3 py Ryd( 3p) 0.00018 1.25882 43 F 3 pz Val( 2p) 1.99537 -0.39938 44 F 3 pz Ryd( 3p) 0.00009 1.22999 45 F 3 dxy Ryd( 3d) 0.00124 1.87282 46 F 3 dxz Ryd( 3d) 0.00113 1.86347 47 F 3 dyz Ryd( 3d) 0.00001 1.84068 48 F 3 dx2y2 Ryd( 3d) 0.00151 2.06190 49 F 3 dz2 Ryd( 3d) 0.00049 1.92520 50 F 4 S Cor( 1S) 1.99998 -24.62898 51 F 4 S Val( 2S) 1.95238 -1.31289 52 F 4 S Ryd( 3S) 0.00024 1.66259 53 F 4 S Ryd( 4S) 0.00001 3.43072 54 F 4 px Val( 2p) 1.97084 -0.46358 55 F 4 px Ryd( 3p) 0.00063 1.25208 56 F 4 py Val( 2p) 1.39074 -0.46678 57 F 4 py Ryd( 3p) 0.00012 1.56708 58 F 4 pz Val( 2p) 1.99488 -0.46606 59 F 4 pz Ryd( 3p) 0.00005 1.19197 60 F 4 dxy Ryd( 3d) 0.00174 1.84440 61 F 4 dxz Ryd( 3d) 0.00003 1.78857 62 F 4 dyz Ryd( 3d) 0.00161 1.82726 63 F 4 dx2y2 Ryd( 3d) 0.00200 2.07679 64 F 4 dz2 Ryd( 3d) 0.00058 1.90482 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22459 9.99993 5.68979 0.08569 15.77541 F 2 -0.45441 1.99999 7.44898 0.00544 9.45441 F 3 -0.45434 1.99999 7.44891 0.00544 9.45434 F 4 -0.31583 1.99998 7.30884 0.00701 9.31583 ======================================================================= * Total * 0.00000 15.99990 27.89653 0.10357 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89653 ( 99.6304% of 28) Natural Minimal Basis 43.89643 ( 99.7646% of 44) Natural Rydberg Basis 0.10357 ( 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 42.87266 1.12734 8 1 0 13 0 2 0.65 10(2) 1.50 42.87266 1.12734 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 0.51267 ( 1.165% of 44) Rydberg non-Lewis 0.03662 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54929 ( 1.248% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85712) BD ( 1)Cl 1 - F 2 ( 20.01%) 0.4473*Cl 1 s( 6.79%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1046 0.2388 -0.0018 0.0000 -0.7052 0.0478 0.0000 0.2661 0.1726 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.5432 0.1908 ( 79.99%) 0.8944* F 2 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 -0.2741 -0.0089 0.0014 0.9603 0.0036 0.0351 -0.0016 -0.0001 0.0000 -0.0007 0.0000 0.0000 -0.0315 0.0180 2. (1.85713) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1047 -0.2388 0.0018 0.0000 -0.7052 0.0481 0.0000 -0.2660 -0.1726 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.5432 -0.1908 ( 79.99%) 0.8944* F 3 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 0.9603 0.0036 -0.0351 0.0016 0.0001 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 3. (1.90748) BD ( 1)Cl 1 - F 4 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.21( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0482 -0.0011 0.0000 0.0000 -0.0001 0.0000 -0.8682 0.1635 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.3834 0.0533 ( 68.08%) 0.8251* F 4 s( 7.14%)p12.98( 92.67%)d 0.03( 0.19%) 0.0000 0.2672 0.0016 -0.0017 0.0000 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 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 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 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( 90.97%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0001 0.0000 0.0000 0.2989 0.0157 0.0000 -0.0023 -0.0001 0.0000 0.0000 0.0000 -0.0210 0.0169 14. (1.99937) LP ( 1) F 2 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 0.2765 -0.0037 -0.1381 0.0003 0.0000 0.0000 0.0035 0.0000 0.0000 0.0006 -0.0010 15. (1.99633) 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 0.0001 0.0000 -0.0001 0.0000 0.9998 -0.0012 0.0000 -0.0218 0.0011 0.0000 0.0000 16. (1.93560) LP ( 3) F 2 s( 2.03%)p48.22( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 0.0044 0.0005 0.9895 -0.0012 0.0001 0.0000 -0.0239 0.0000 0.0000 -0.0012 -0.0016 17. (1.99937) LP ( 1) F 3 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.2766 0.0037 -0.1381 0.0003 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0006 -0.0010 18. (1.99633) 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 -0.0001 0.0000 -0.0001 0.0000 0.9998 -0.0012 0.0000 0.0218 0.0011 0.0000 0.0000 19. (1.93558) LP ( 3) F 3 s( 2.03%)p48.26( 97.91%)d 0.03( 0.06%) 0.0000 0.1424 -0.0007 -0.0004 -0.0045 -0.0005 0.9895 -0.0012 0.0001 0.0000 0.0239 0.0000 0.0000 -0.0012 -0.0016 20. (1.99938) LP ( 1) F 4 s( 92.84%)p 0.08( 7.16%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 0.0000 0.0000 -0.2675 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0010 21. (1.99622) 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 0.0259 0.0000 0.0000 22. (1.97236) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 0.0000 0.0000 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.59%)d62.03( 98.41%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0346 0.1211 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9920 0.0001 0.0000 0.0000 0.0002 24. (0.00813) RY*( 2)Cl 1 s( 21.50%)p 2.30( 49.38%)d 1.35( 29.12%) 0.0000 0.0000 0.0331 0.4625 0.0010 0.0000 0.0000 -0.0002 0.0000 -0.1104 -0.6940 0.0000 0.0000 -0.0001 -0.0002 0.0000 0.0001 0.1080 0.5287 25. (0.00687) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 1.0000 0.0000 0.0000 0.0000 26. (0.00375) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0079 0.0943 0.0000 0.0000 0.9955 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0640 0.9903 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.1231 -0.0002 0.0000 -0.0002 0.0003 28. (0.00045) RY*( 6)Cl 1 s( 17.46%)p 0.79( 13.85%)d 3.93( 68.69%) 0.0000 0.0000 0.0092 0.4064 0.0967 0.0000 0.0000 0.0002 0.0000 0.0035 -0.3721 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 -0.2206 -0.7989 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0334 -0.9950 0.0000 0.0002 0.0940 0.0000 -0.0006 30. (0.00015) RY*( 8)Cl 1 s( 50.15%)p 0.59( 29.64%)d 0.40( 20.21%) 0.0000 0.0000 0.0094 0.7048 0.0683 0.0000 0.0000 0.0002 0.0000 -0.0552 0.5416 0.0000 0.0000 0.0002 -0.0001 0.0000 0.0000 0.4494 -0.0097 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00063) RY*( 1) F 2 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0243 -0.0023 -0.3931 0.0071 -0.0901 0.0000 0.0000 0.2762 0.0000 0.0000 -0.2785 0.1254 33. (0.00021) RY*( 2) F 2 s( 4.10%)p19.42( 79.52%)d 4.00( 16.39%) 0.0000 -0.0017 0.1343 0.1514 0.0045 -0.2110 -0.0067 0.8664 0.0000 -0.0004 -0.3588 -0.0009 0.0001 0.1296 0.1355 34. (0.00020) RY*( 3) F 2 s( 0.00%)p 1.00( 14.26%)d 6.01( 85.74%) 0.0000 0.0000 0.0002 0.0002 0.0000 -0.0003 0.0000 0.0009 0.0207 0.3770 -0.0004 0.9220 -0.0861 0.0002 0.0000 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 84.17%)d 0.19( 15.83%) 36. (0.00004) RY*( 5) F 2 s( 8.91%)p 4.02( 35.84%)d 6.20( 55.25%) 37. (0.00004) RY*( 6) F 2 s( 7.29%)p 1.03( 7.50%)d11.69( 85.22%) 38. (0.00002) RY*( 7) F 2 s( 66.07%)p 0.05( 3.34%)d 0.46( 30.60%) 39. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 1.62%)d60.89( 98.38%) 40. (0.00000) RY*( 9) F 2 s( 42.92%)p 1.25( 53.45%)d 0.08( 3.64%) 41. (0.00000) RY*(10) F 2 s( 3.95%)p 1.08( 4.28%)d23.22( 91.77%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.26%)d 0.25( 16.95%) 0.0000 0.0013 0.8168 0.0244 0.0023 0.3931 0.0071 -0.0899 0.0000 0.0000 -0.2760 0.0000 0.0000 -0.2786 0.1254 43. (0.00021) RY*( 2) F 3 s( 4.09%)p19.43( 79.52%)d 4.00( 16.38%) 0.0000 -0.0017 0.1341 0.1515 -0.0045 0.2109 -0.0068 0.8664 0.0000 -0.0004 0.3587 0.0009 0.0001 0.1299 0.1354 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.27%)d 6.01( 85.73%) 0.0000 0.0000 0.0002 0.0002 0.0000 0.0003 0.0000 0.0009 0.0207 0.3772 0.0004 -0.9219 -0.0861 0.0002 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.16%)d 0.19( 15.84%) 46. (0.00004) RY*( 5) F 3 s( 8.88%)p 4.03( 35.81%)d 6.23( 55.31%) 47. (0.00004) RY*( 6) F 3 s( 7.28%)p 1.03( 7.50%)d11.71( 85.22%) 48. (0.00002) RY*( 7) F 3 s( 66.10%)p 0.05( 3.35%)d 0.46( 30.55%) 49. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 1.62%)d60.91( 98.38%) 50. (0.00000) RY*( 9) F 3 s( 42.92%)p 1.25( 53.45%)d 0.08( 3.63%) 51. (0.00000) RY*(10) F 3 s( 3.96%)p 1.08( 4.28%)d23.17( 91.76%) 52. (0.00077) RY*( 1) F 4 s( 0.00%)p 1.00( 78.02%)d 0.28( 21.98%) 0.0000 0.0000 0.0003 0.0000 0.0115 -0.8832 0.0000 0.0001 0.0000 0.0000 -0.4688 0.0000 0.0000 0.0000 0.0001 53. (0.00034) RY*( 2) F 4 s( 66.57%)p 0.41( 27.25%)d 0.09( 6.18%) 0.0000 -0.0013 0.8149 0.0419 0.0000 0.0003 -0.0018 0.5220 0.0001 0.0014 0.0001 0.0000 -0.0033 -0.1256 0.2144 54. (0.00032) RY*( 3) F 4 s( 0.00%)p 1.00( 13.53%)d 6.39( 86.47%) 0.0000 0.0000 0.0029 0.0002 0.0000 0.0000 0.0000 0.0019 -0.0239 -0.3670 0.0000 0.0000 0.9299 -0.0005 0.0008 55. (0.00008) RY*( 4) F 4 s( 0.00%)p 1.00( 22.06%)d 3.53( 77.94%) 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( 5.64%)p 0.16( 0.90%)d16.57( 93.46%) 58. (0.00002) RY*( 7) F 4 s( 11.00%)p 1.26( 13.86%)d 6.83( 75.14%) 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( 85.38%)p 0.00( 0.38%)d 0.17( 14.24%) 61. (0.00000) RY*(10) F 4 s( 31.43%)p 1.84( 57.77%)d 0.34( 10.80%) 62. (0.18173) BD*( 1)Cl 1 - F 2 ( 79.99%) 0.8944*Cl 1 s( 6.79%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1046 0.2388 -0.0018 0.0000 -0.7052 0.0478 0.0000 0.2661 0.1726 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.5432 0.1908 ( 20.01%) -0.4473* F 2 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 -0.2741 -0.0089 0.0014 0.9603 0.0036 0.0351 -0.0016 -0.0001 0.0000 -0.0007 0.0000 0.0000 -0.0315 0.0180 63. (0.18170) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1047 -0.2388 0.0018 0.0000 -0.7052 0.0481 0.0000 -0.2660 -0.1726 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.5432 -0.1908 ( 20.01%) -0.4473* F 3 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 0.9603 0.0036 -0.0351 0.0016 0.0001 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 64. (0.14924) BD*( 1)Cl 1 - F 4 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.21( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0482 -0.0011 0.0000 0.0000 -0.0001 0.0000 -0.8682 0.1635 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.3834 0.0533 ( 31.92%) -0.5650* F 4 s( 7.14%)p12.98( 92.67%)d 0.03( 0.19%) 0.0000 0.2672 0.0016 -0.0017 0.0000 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 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 90.0 182.0 4.9 2. BD ( 1)Cl 1 - F 3 90.0 182.9 90.0 33.7 149.1 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 90.0 182.0 4.9 63. BD*( 1)Cl 1 - F 3 90.0 182.9 90.0 33.7 149.1 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 1.08 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 6.87 0.73 0.064 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 86.65 0.73 0.227 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 32.23 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 86.66 0.73 0.227 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.87 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 32.23 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 44.89 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 44.88 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 3.20 0.73 0.044 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.46 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 0.027 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 5.41 1.31 0.079 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.38 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 2.34 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 2.38 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 2.77 1.18 0.051 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 2.70 0.63 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 0.70 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 0.097 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 2.22 0.43 0.098 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 64. BD*( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 48.79 0.17 0.198 64. BD*( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 48.75 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 1.85712 -0.56978 63(g),64(g),62(g),30(g) 47(v) 2. BD ( 1)Cl 1 - F 3 1.85713 -0.57007 62(g),64(g),63(g),30(g) 37(v) 3. BD ( 1)Cl 1 - F 4 1.90748 -0.73329 62(g),63(g),64(g),30(g) 4. CR ( 1)Cl 1 2.00000 -100.75524 5. CR ( 2)Cl 1 1.99998 -10.65367 6. CR ( 3)Cl 1 1.99998 -7.44715 7. CR ( 4)Cl 1 1.99998 -7.44580 8. CR ( 5)Cl 1 2.00000 -7.43017 9. CR ( 1) F 2 1.99999 -24.56095 63(v) 10. CR ( 1) F 3 1.99999 -24.56102 62(v) 11. CR ( 1) F 4 1.99998 -24.62899 62(v),63(v) 12. LP ( 1)Cl 1 1.99930 -0.44535 13. LP ( 2)Cl 1 1.99924 -0.90489 64(g) 14. LP ( 1) F 2 1.99937 -1.14686 63(v),27(v) 15. LP ( 2) F 2 1.99633 -0.40010 25(v) 16. LP ( 3) F 2 1.93560 -0.41601 64(v),63(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14692 62(v),27(v) 18. LP ( 2) F 3 1.99633 -0.40021 25(v) 19. LP ( 3) F 3 1.93558 -0.41611 64(v),62(v),23(v) 20. LP ( 1) F 4 1.99938 -1.23969 62(v),63(v) 21. LP ( 2) F 4 1.99622 -0.46720 26(v) 22. LP ( 3) F 4 1.97236 -0.46474 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70250 24. RY*( 2)Cl 1 0.00813 0.42647 25. RY*( 3)Cl 1 0.00687 0.72589 26. RY*( 4)Cl 1 0.00375 0.70984 27. RY*( 5)Cl 1 0.00167 0.51648 28. RY*( 6)Cl 1 0.00045 0.83132 29. RY*( 7)Cl 1 0.00030 0.39396 30. RY*( 8)Cl 1 0.00015 0.51501 31. RY*( 9)Cl 1 0.00000 4.12444 32. RY*( 1) F 2 0.00063 1.68628 33. RY*( 2) F 2 0.00021 1.48734 34. RY*( 3) F 2 0.00020 1.74580 35. RY*( 4) F 2 0.00007 1.35841 36. RY*( 5) F 2 0.00004 1.70993 37. RY*( 6) F 2 0.00004 2.16235 38. RY*( 7) F 2 0.00002 2.54024 39. RY*( 8) F 2 0.00001 1.83092 40. RY*( 9) F 2 0.00000 2.50220 41. RY*( 10) F 2 0.00000 1.87897 42. RY*( 1) F 3 0.00063 1.68637 43. RY*( 2) F 3 0.00021 1.48735 44. RY*( 3) F 3 0.00020 1.74566 45. RY*( 4) F 3 0.00007 1.35848 46. RY*( 5) F 3 0.00004 1.70984 47. RY*( 6) F 3 0.00004 2.16275 48. RY*( 7) F 3 0.00002 2.53968 49. RY*( 8) F 3 0.00001 1.83082 50. RY*( 9) F 3 0.00000 2.50280 51. RY*( 10) F 3 0.00000 1.87895 52. RY*( 1) F 4 0.00077 1.45601 53. RY*( 2) F 4 0.00034 1.86138 54. RY*( 3) F 4 0.00032 1.70294 55. RY*( 4) F 4 0.00008 1.64163 56. RY*( 5) F 4 0.00003 1.78857 57. RY*( 6) F 4 0.00004 2.00084 58. RY*( 7) F 4 0.00002 1.87194 59. RY*( 8) F 4 0.00000 1.31743 60. RY*( 9) F 4 0.00000 3.30267 61. RY*( 10) F 4 0.00000 1.60613 62. BD*( 1)Cl 1 - F 2 0.18173 0.16338 63(g),64(g),30(g),37(g) 42(v),24(g),47(v) 63. BD*( 1)Cl 1 - F 3 0.18170 0.16349 62(g),64(g),30(g),47(g) 32(v),24(g),37(v) 64. BD*( 1)Cl 1 - F 4 0.14924 -0.00272 62(g),63(g),30(g),24(g) ------------------------------- Total Lewis 43.45071 ( 98.7516%) Valence non-Lewis 0.51267 ( 1.1652%) Rydberg non-Lewis 0.03662 ( 0.0832%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0809 -0.0051 -0.0042 -0.0040 5.6226 7.4864 Low frequencies --- 304.9140 309.0357 401.2032 Diagonal vibrational polarizability: 17.7666337 6.0504874 5.0969502 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 -- 304.9139 309.0357 401.2032 Red. masses -- 21.4777 24.5119 19.3610 Frc consts -- 1.1765 1.3793 1.8361 IR Inten -- 13.5086 18.0881 0.9518 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 -- 540.8716 735.9948 752.3621 Red. masses -- 19.0522 22.7468 25.3117 Frc consts -- 3.2839 7.2597 8.4416 IR Inten -- 2.7350 38.0231 370.3507 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 -0.05 0.00 -0.17 -0.03 0.00 -0.55 -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 -- 139.38250 404.41374 543.79624 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62141 0.21417 0.15928 Rotational constants (GHZ): 12.94812 4.46261 3.31878 Zero-point vibrational energy 18209.4 (Joules/Mol) 4.35216 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 438.70 444.63 577.24 778.19 1058.93 (Kelvin) 1082.48 Zero-point correction= 0.006936 (Hartree/Particle) Thermal correction to Energy= 0.011287 Thermal correction to Enthalpy= 0.012231 Thermal correction to Gibbs Free Energy= -0.020645 Sum of electronic and zero-point Energies= -759.458381 Sum of electronic and thermal Energies= -759.454030 Sum of electronic and thermal Enthalpies= -759.453085 Sum of electronic and thermal Free Energies= -759.485962 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.083 13.404 69.194 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 24.931 Vibrational 5.305 7.442 4.795 Vibration 1 0.696 1.664 1.390 Vibration 2 0.698 1.657 1.367 Vibration 3 0.767 1.468 0.958 Vibration 4 0.896 1.160 0.563 Q Log10(Q) Ln(Q) Total Bot 0.313306D+10 9.495968 21.865275 Total V=0 0.485424D+13 12.686121 29.210873 Vib (Bot) 0.144213D-02 -2.840996 -6.541635 Vib (Bot) 1 0.621971D+00 -0.206230 -0.474862 Vib (Bot) 2 0.612223D+00 -0.213091 -0.490659 Vib (Bot) 3 0.443863D+00 -0.352751 -0.812239 Vib (Bot) 4 0.292684D+00 -0.533601 -1.228662 Vib (V=0) 0.223438D+01 0.349157 0.803963 Vib (V=0) 1 0.129803D+01 0.113284 0.260846 Vib (V=0) 2 0.129045D+01 0.110742 0.254994 Vib (V=0) 3 0.116859D+01 0.067663 0.155799 Vib (V=0) 4 0.107937D+01 0.033168 0.076373 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.626732D+05 4.797082 11.045689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000021829 -0.000080584 -0.000067920 2 9 -0.000011455 0.000049931 0.000039700 3 9 -0.000009809 0.000032414 0.000022762 4 9 -0.000000564 -0.000001761 0.000005458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080584 RMS 0.000038169 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063586 RMS 0.000031405 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 0.20618 R2 0.01169 0.20645 R3 0.01634 0.01635 0.25034 A1 -0.00461 -0.00462 0.02308 0.09382 A2 0.01139 -0.01600 0.01153 0.04689 0.19237 A3 -0.01600 0.01139 0.01155 0.04693 -0.14548 D1 -0.00002 -0.00002 0.00003 0.00006 0.00017 A3 D1 A3 0.19240 D1 0.00017 0.18417 ITU= 0 Eigenvalues --- 0.13176 0.18417 0.18957 0.21108 0.26623 Eigenvalues --- 0.34292 Angle between quadratic step and forces= 7.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014213 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26677 -0.00006 0.00000 -0.00032 -0.00032 3.26645 R2 3.26624 0.00004 0.00000 0.00022 0.00022 3.26645 R3 3.12062 -0.00001 0.00000 -0.00003 -0.00003 3.12058 A1 3.04153 0.00002 0.00000 0.00014 0.00014 3.04166 A2 1.52074 0.00001 0.00000 0.00010 0.00010 1.52083 A3 1.52079 0.00001 0.00000 0.00004 0.00004 1.52083 D1 -3.14144 -0.00003 0.00000 -0.00015 -0.00015 3.14159 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000191 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.849329D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7287 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.7284 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6514 -DE/DX = 0.0 ! ! A1 A(2,1,3) 174.2667 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.1318 -DE/DX = 0.0 ! ! A3 A(3,1,4) 87.1349 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d,p)|Cl1F3|CG1417|22- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||cg1417_clf3_optf_pop||0,1|Cl,-0.8161059088,-0.3883242842 ,0.3831166835|F,-0.7914383781,-1.8476860743,-0.5431996757|F,-0.7962167 627,1.1534494613,1.1641202734|F,-0.3929263288,0.4014300626,-1.00403728 12||Version=EM64W-G09RevD.01|State=1-A|HF=-759.4653169|RMSD=1.480e-009 |RMSF=3.817e-005|ZeroPoint=0.0069356|Thermal=0.0112873|Dipole=-0.08472 66,-0.1572734,0.2776056|DipoleDeriv=0.6539576,0.0528699,-0.0986571,0.0 527935,2.3307328,0.7304996,-0.0986633,0.7302376,1.4617546,-0.2743128,0 .0334706,0.0217629,-0.0146611,-0.9609908,-0.3227915,-0.0052889,-0.5308 227,-0.5490743,-0.274092,-0.033648,-0.016208,0.0145345,-1.0319139,-0.4 891691,0.0108697,-0.2809231,-0.478441,-0.1055528,-0.0526925,0.0931022, -0.0526668,-0.3378282,0.081461,0.0930825,0.0815082,-0.4342394|Polar=11 .1268974,0.9593801,29.3475386,-1.7476632,6.3858165,21.7493725|PG=C01 [ X(Cl1F3)]|NImag=0||0.07732203,0.02775746,0.38348416,-0.04972744,0.0604 4154,0.31136444,-0.03272854,0.00767327,0.00379121,0.01857838,0.0071055 7,-0.12097452,-0.08025025,0.00059412,0.15870477,0.00347156,-0.08267905 ,-0.09433483,-0.00493619,0.07683238,0.08188673,-0.03265835,-0.00678343 ,-0.00452206,0.01648902,-0.00300648,0.00192531,0.01854427,-0.00621470, -0.17311104,-0.05196414,-0.00004354,-0.00700405,-0.01350455,0.00348556 ,0.16967183,-0.00420295,-0.04953299,-0.04249239,0.00359044,-0.00065021 ,0.00141966,-0.00327588,0.07055940,0.07118545,-0.01193513,-0.02864731, 0.05045828,-0.00233887,-0.00469322,-0.00046068,-0.00237493,0.00277268, 0.00388839,0.01664893,-0.02864833,-0.08939859,0.07177284,-0.00822385,- 0.03072621,0.01935122,0.00630434,0.01044326,-0.02037619,0.03056785,0.1 0968154,0.05045883,0.07177049,-0.17453723,-0.00244545,0.00406808,0.011 02843,0.00587262,-0.00509070,-0.03011273,-0.05388600,-0.07074787,0.193 62152||-0.00002183,0.00008058,0.00006792,0.00001146,-0.00004993,-0.000 03970,0.00000981,-0.00003241,-0.00002276,0.00000056,0.00000176,-0.0000 0546|||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:52:01 2018.