Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2332. 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 07-Mar-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_ax+eq. 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -1.11455 0.47988 0. F -1.92955 -0.93175 0. F 0.51545 0.47988 0. F -1.11455 0.47988 -1.63 Cl -2.13455 2.24657 0. Cl -1.11455 0.47988 2.04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.63 estimate D2E/DX2 ! ! R2 R(1,3) 1.63 estimate D2E/DX2 ! ! R3 R(1,4) 1.63 estimate D2E/DX2 ! ! R4 R(1,5) 2.04 estimate D2E/DX2 ! ! R5 R(1,6) 2.04 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A7 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A10 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,6,3) 120.0 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -120.0 estimate D2E/DX2 ! ! D6 D(3,1,5,4) 90.0 estimate D2E/DX2 ! ! D7 D(3,1,6,5) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.114551 0.479876 0.000000 2 9 0 -1.929551 -0.931745 0.000000 3 9 0 0.515449 0.479876 0.000000 4 9 0 -1.114551 0.479876 -1.630000 5 17 0 -2.134551 2.246568 0.000000 6 17 0 -1.114551 0.479876 2.040000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.630000 0.000000 3 F 1.630000 2.823243 0.000000 4 F 1.630000 2.305168 2.305168 0.000000 5 Cl 2.040000 3.184918 3.184918 2.611226 0.000000 6 Cl 2.040000 2.611226 2.611226 3.670000 2.884996 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 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 15 0 -0.263289 -0.263289 0.000000 2 9 0 -0.263289 -1.078289 1.411621 3 9 0 -0.263289 -1.078289 -1.411621 4 9 0 -1.893289 -0.263289 0.000000 5 17 0 -0.263289 1.776711 0.000000 6 17 0 1.776711 -0.263289 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1738892 1.9065085 1.4600961 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.0795073489 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 102 RedAO= T EigKep= 3.75D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (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') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=20862888. 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) = -1561.34181653 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0040 ********************************************************************** 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') (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') (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 -- -101.59205-101.56358 -77.37557 -24.76469 -24.76468 Alpha occ. eigenvalues -- -24.73320 -9.51213 -9.48490 -7.27563 -7.26677 Alpha occ. eigenvalues -- -7.26496 -7.24795 -7.23882 -7.23867 -6.81037 Alpha occ. eigenvalues -- -4.97548 -4.97497 -4.97269 -1.28074 -1.24713 Alpha occ. eigenvalues -- -1.21466 -0.91933 -0.85650 -0.69087 -0.58739 Alpha occ. eigenvalues -- -0.56581 -0.55832 -0.50643 -0.48934 -0.48026 Alpha occ. eigenvalues -- -0.47327 -0.45251 -0.43110 -0.40189 -0.38441 Alpha occ. eigenvalues -- -0.37911 -0.34438 -0.32793 Alpha virt. eigenvalues -- -0.09366 0.00357 0.01061 0.09334 0.22805 Alpha virt. eigenvalues -- 0.24690 0.27205 0.29681 0.35430 0.40762 Alpha virt. eigenvalues -- 0.40980 0.44294 0.45132 0.47681 0.48695 Alpha virt. eigenvalues -- 0.49904 0.51396 0.54226 0.63585 0.66825 Alpha virt. eigenvalues -- 0.76647 0.82073 0.83551 0.83864 0.84977 Alpha virt. eigenvalues -- 0.88900 0.89678 0.91162 0.92856 1.11587 Alpha virt. eigenvalues -- 1.11625 1.14899 1.15003 1.16782 1.23817 Alpha virt. eigenvalues -- 1.25498 1.28802 1.35295 1.41823 1.43800 Alpha virt. eigenvalues -- 1.60238 1.73317 1.75509 1.75655 1.76742 Alpha virt. eigenvalues -- 1.77338 1.78793 1.82241 1.83988 1.89458 Alpha virt. eigenvalues -- 1.94538 1.96069 1.96359 2.00682 2.09917 Alpha virt. eigenvalues -- 2.49874 2.72932 2.74891 3.45479 4.05081 Alpha virt. eigenvalues -- 4.18433 4.20431 4.41257 4.55041 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59205-101.56358 -77.37557 -24.76469 -24.76468 1 1 P 1S 0.00000 0.00000 0.99626 0.00000 0.00001 2 2S -0.00001 -0.00001 0.01418 0.00000 0.00003 3 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00001 4 2PY -0.00001 0.00000 -0.00001 0.00000 0.00008 5 2PZ 0.00000 0.00000 0.00000 -0.00019 0.00000 6 3S 0.00007 0.00009 -0.02680 0.00000 0.00006 7 3PX 0.00002 0.00011 0.00003 0.00000 0.00007 8 3PY 0.00008 0.00002 -0.00001 0.00000 -0.00024 9 3PZ 0.00000 0.00000 0.00000 0.00081 0.00000 10 4S -0.00018 -0.00025 0.00333 0.00000 -0.00297 11 4PX 0.00005 -0.00009 0.00060 0.00000 -0.00030 12 4PY -0.00009 0.00002 0.00020 0.00000 0.00042 13 4PZ 0.00000 0.00000 0.00000 -0.00128 0.00000 14 5XX -0.00004 0.00003 0.00937 0.00000 0.00012 15 5YY 0.00005 -0.00004 0.00944 0.00000 0.00030 16 5ZZ -0.00002 -0.00005 0.00946 0.00000 0.00072 17 5XY 0.00000 0.00000 -0.00001 0.00000 0.00002 18 5XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00053 0.00000 20 2 F 1S 0.00001 -0.00001 0.00000 0.70211 0.70207 21 2S 0.00003 -0.00005 0.00001 0.01366 0.01338 22 2PX 0.00000 -0.00001 0.00001 0.00000 -0.00001 23 2PY 0.00001 -0.00001 -0.00003 0.00021 0.00024 24 2PZ 0.00000 0.00001 0.00008 -0.00042 -0.00036 25 3S -0.00007 0.00016 0.00032 0.01141 0.01234 26 3PX -0.00001 -0.00002 -0.00006 -0.00001 0.00002 27 3PY -0.00001 0.00001 0.00009 -0.00005 -0.00009 28 3PZ 0.00001 -0.00003 -0.00025 0.00035 -0.00005 29 4XX 0.00003 -0.00005 0.00005 -0.00584 -0.00602 30 4YY 0.00001 -0.00005 -0.00003 -0.00588 -0.00609 31 4ZZ 0.00003 -0.00004 -0.00016 -0.00608 -0.00613 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 -0.00001 0.00015 0.00014 0.00011 35 3 F 1S 0.00001 -0.00001 0.00000 -0.70211 0.70207 36 2S 0.00003 -0.00005 0.00001 -0.01366 0.01338 37 2PX 0.00000 -0.00001 0.00001 0.00000 -0.00001 38 2PY 0.00001 -0.00001 -0.00003 -0.00021 0.00024 39 2PZ 0.00000 -0.00001 -0.00008 -0.00042 0.00036 40 3S -0.00007 0.00016 0.00032 -0.01141 0.01234 41 3PX -0.00001 -0.00002 -0.00006 0.00001 0.00002 42 3PY -0.00001 0.00001 0.00009 0.00005 -0.00009 43 3PZ -0.00001 0.00003 0.00025 0.00035 0.00005 44 4XX 0.00003 -0.00005 0.00005 0.00584 -0.00602 45 4YY 0.00001 -0.00005 -0.00003 0.00588 -0.00609 46 4ZZ 0.00003 -0.00004 -0.00016 0.00608 -0.00613 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 0.00001 -0.00015 0.00014 -0.00011 50 4 F 1S -0.00001 0.00000 -0.00003 0.00000 -0.00001 51 2S -0.00007 -0.00002 -0.00019 0.00000 -0.00019 52 2PX -0.00002 -0.00001 -0.00008 0.00000 0.00001 53 2PY -0.00001 0.00000 0.00001 0.00000 -0.00001 54 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 3S 0.00021 0.00008 0.00099 0.00000 0.00091 56 3PX 0.00004 0.00003 0.00032 0.00000 0.00005 57 3PY -0.00002 -0.00001 -0.00003 0.00000 0.00002 58 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 59 4XX -0.00005 -0.00001 -0.00035 0.00000 -0.00019 60 4YY -0.00006 -0.00002 -0.00008 0.00000 -0.00014 61 4ZZ -0.00007 -0.00002 -0.00009 0.00000 -0.00021 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00007 63 4XZ 0.00000 0.00000 0.00000 -0.00014 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 65 5 Cl 1S 0.99600 0.00004 0.00000 0.00000 0.00000 66 2S 0.01517 0.00000 0.00000 0.00000 -0.00003 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00005 0.00000 0.00001 0.00000 0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 3S -0.02104 0.00003 0.00010 0.00000 -0.00012 71 3PX 0.00000 -0.00001 -0.00001 0.00000 -0.00001 72 3PY 0.00006 0.00002 -0.00017 0.00000 -0.00005 73 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 74 4S 0.00170 0.00000 -0.00020 0.00000 0.00065 75 4PX 0.00000 -0.00002 -0.00006 0.00000 0.00003 76 4PY -0.00008 -0.00002 -0.00010 0.00000 -0.00037 77 4PZ 0.00000 0.00000 0.00000 0.00034 0.00000 78 5XX 0.00755 -0.00002 -0.00001 0.00000 -0.00005 79 5YY 0.00753 -0.00001 0.00009 0.00000 0.00005 80 5ZZ 0.00755 -0.00001 -0.00001 0.00000 -0.00004 81 5XY 0.00000 0.00001 0.00001 0.00000 0.00000 82 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 84 6 Cl 1S -0.00004 0.99600 0.00000 0.00000 0.00000 85 2S 0.00000 0.01517 0.00002 0.00000 0.00000 86 2PX 0.00000 -0.00005 0.00002 0.00000 0.00001 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 89 3S 0.00004 -0.02105 0.00013 0.00000 -0.00005 90 3PX 0.00002 0.00005 -0.00020 0.00000 -0.00008 91 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S -0.00004 0.00171 -0.00060 0.00000 0.00065 94 4PX 0.00000 -0.00009 0.00011 0.00000 -0.00027 95 4PY -0.00002 0.00000 -0.00001 0.00000 -0.00003 96 4PZ 0.00000 0.00000 0.00000 0.00004 0.00000 97 5XX -0.00001 0.00754 0.00013 0.00000 0.00004 98 5YY -0.00002 0.00756 0.00004 0.00000 0.00002 99 5ZZ -0.00001 0.00755 0.00003 0.00000 -0.00001 100 5XY 0.00001 0.00000 0.00000 0.00000 -0.00002 101 5XZ 0.00000 0.00000 0.00000 0.00005 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00004 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -24.73320 -9.51213 -9.48490 -7.27563 -7.26677 1 1 P 1S 0.00000 -0.00003 -0.00002 0.00002 0.00000 2 2S -0.00007 -0.00027 -0.00009 -0.00017 0.00000 3 2PX 0.00014 0.00003 0.00011 0.00001 0.00000 4 2PY 0.00000 0.00018 0.00001 -0.00038 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00007 6 3S -0.00051 -0.00132 -0.00034 -0.00154 0.00000 7 3PX -0.00053 -0.00024 -0.00018 -0.00005 0.00000 8 3PY -0.00002 -0.00074 -0.00005 0.00115 0.00000 9 3PZ 0.00000 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0.63170 97 5XX 0.01812 98 5YY -0.02060 99 5ZZ -0.02111 100 5XY 0.00364 101 5XZ 0.00344 102 5YZ 0.00030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.520613 0.286213 0.286213 0.275931 0.209162 0.239824 2 F 0.286213 9.083716 -0.003424 -0.029417 -0.012934 -0.046200 3 F 0.286213 -0.003424 9.083716 -0.029417 -0.012934 -0.046200 4 F 0.275931 -0.029417 -0.029417 9.145615 -0.041461 -0.000127 5 Cl 0.209162 -0.012934 -0.012934 -0.041461 17.071419 -0.098470 6 Cl 0.239824 -0.046200 -0.046200 -0.000127 -0.098470 17.141397 Mulliken charges: 1 1 P 1.182042 2 F -0.277955 3 F -0.277955 4 F -0.321125 5 Cl -0.114783 6 Cl -0.190226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.182042 2 F -0.277955 3 F -0.277955 4 F -0.321125 5 Cl -0.114783 6 Cl -0.190226 Electronic spatial extent (au): = 841.9965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0640 Y= 0.4766 Z= 0.0000 Tot= 0.4809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9705 YY= -51.1761 ZZ= -52.7875 XY= 0.1514 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9925 YY= 1.8019 ZZ= 0.1905 XY= 0.1514 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4040 YYY= -8.5403 ZZZ= 0.0000 XYY= -4.9015 XXY= -3.4967 XXZ= 0.0000 XZZ= -4.6383 YZZ= -1.9002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.7953 YYYY= -340.3937 ZZZZ= -162.5840 XXXY= 17.5190 XXXZ= 0.0000 YYYX= 18.1566 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -129.8147 XXZZ= -95.0748 YYZZ= -89.2964 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.4943 N-N= 5.350795073489D+02 E-N=-4.780803748649D+03 KE= 1.555166315550D+03 Symmetry A' KE= 1.327158324471D+03 Symmetry A" KE= 2.280079910797D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.592049 136.906625 2 O -101.563579 136.906442 3 O -77.375565 106.048302 4 O -24.764686 37.081282 5 O -24.764681 37.079963 6 O -24.733205 37.079187 7 O -9.512126 21.543459 8 O -9.484901 21.542111 9 O -7.275627 20.533882 10 O -7.266769 20.550823 11 O -7.264957 20.551446 12 O -7.247954 20.532419 13 O -7.238818 20.550516 14 O -7.238668 20.549967 15 O -6.810370 15.712386 16 O -4.975480 14.724033 17 O -4.974965 14.727798 18 O -4.972692 14.724726 19 O -1.280738 3.481197 20 O -1.247132 3.808740 21 O -1.214658 3.894097 22 O -0.919327 2.810486 23 O -0.856501 3.162127 24 O -0.690867 3.203747 25 O -0.587391 3.004204 26 O -0.565814 2.862318 27 O -0.558315 2.616463 28 O -0.506435 2.866105 29 O -0.489343 3.029835 30 O -0.480261 3.080328 31 O -0.473274 2.799759 32 O -0.452515 3.118597 33 O -0.431103 3.321133 34 O -0.401891 2.988277 35 O -0.384409 2.459801 36 O -0.379114 2.530891 37 O -0.344378 2.557029 38 O -0.327930 2.642656 39 V -0.093664 3.748348 40 V 0.003572 2.758843 41 V 0.010613 3.091194 42 V 0.093339 3.112496 43 V 0.228053 1.813169 44 V 0.246902 1.896816 45 V 0.272053 1.983542 46 V 0.296813 2.280332 47 V 0.354297 2.362702 48 V 0.407616 2.473243 49 V 0.409796 2.889340 50 V 0.442937 2.663273 51 V 0.451320 2.884933 52 V 0.476814 2.441683 53 V 0.486954 2.528986 54 V 0.499036 2.283509 55 V 0.513957 2.201296 56 V 0.542261 2.192878 57 V 0.635853 3.085524 58 V 0.668253 2.897686 59 V 0.766470 3.136614 60 V 0.820732 2.638581 61 V 0.835511 2.713912 62 V 0.838644 2.647082 63 V 0.849774 2.715715 64 V 0.889003 2.909398 65 V 0.896780 2.722774 66 V 0.911622 2.798392 67 V 0.928559 2.854297 68 V 1.115875 4.151466 69 V 1.116255 3.403948 70 V 1.148993 4.225666 71 V 1.150032 4.003495 72 V 1.167820 3.877798 73 V 1.238171 3.386487 74 V 1.254978 4.388479 75 V 1.288021 4.169510 76 V 1.352950 4.385944 77 V 1.418233 4.381535 78 V 1.438000 4.382507 79 V 1.602383 3.104783 80 V 1.733169 3.288246 81 V 1.755086 2.824128 82 V 1.756551 3.182212 83 V 1.767420 2.862375 84 V 1.773381 2.995239 85 V 1.787927 2.885096 86 V 1.822407 2.888231 87 V 1.839878 3.174443 88 V 1.894583 3.289466 89 V 1.945381 3.332983 90 V 1.960691 3.476886 91 V 1.963590 3.365601 92 V 2.006815 3.283494 93 V 2.099171 3.621650 94 V 2.498739 6.139911 95 V 2.729323 5.556749 96 V 2.748909 5.486219 97 V 3.454789 10.169598 98 V 4.050805 11.794968 99 V 4.184326 14.380929 100 V 4.204312 14.509342 101 V 4.412573 12.846342 102 V 4.550413 13.203614 Total kinetic energy from orbitals= 1.555166315550D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 31740 in NPA, 41977 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.24641 2 P 1 S Cor( 2S) 1.99972 -7.87535 3 P 1 S Val( 3S) 0.98790 -0.50901 4 P 1 S Ryd( 4S) 0.00195 0.41861 5 P 1 S Ryd( 5S) 0.00005 3.21778 6 P 1 px Cor( 2p) 1.99997 -4.96698 7 P 1 px Val( 3p) 0.61059 -0.15274 8 P 1 px Ryd( 4p) 0.01545 0.32432 9 P 1 py Cor( 2p) 1.99998 -4.97042 10 P 1 py Val( 3p) 0.63123 -0.20965 11 P 1 py Ryd( 4p) 0.01627 0.28786 12 P 1 pz Cor( 2p) 1.99999 -4.96956 13 P 1 pz Val( 3p) 0.49374 -0.15132 14 P 1 pz Ryd( 4p) 0.01209 0.31391 15 P 1 dxy Ryd( 3d) 0.01837 0.55382 16 P 1 dxz Ryd( 3d) 0.01849 0.57521 17 P 1 dyz Ryd( 3d) 0.01840 0.73244 18 P 1 dx2y2 Ryd( 3d) 0.04047 0.75092 19 P 1 dz2 Ryd( 3d) 0.02528 0.74689 20 F 2 S Cor( 1S) 1.99997 -24.53377 21 F 2 S Val( 2S) 1.91338 -1.36458 22 F 2 S Ryd( 3S) 0.00064 1.75764 23 F 2 S Ryd( 4S) 0.00009 3.97103 24 F 2 px Val( 2p) 1.96694 -0.46397 25 F 2 px Ryd( 3p) 0.00017 1.33564 26 F 2 py Val( 2p) 1.86774 -0.47542 27 F 2 py Ryd( 3p) 0.00009 1.42621 28 F 2 pz Val( 2p) 1.77097 -0.49706 29 F 2 pz Ryd( 3p) 0.00019 1.58871 30 F 2 dxy Ryd( 3d) 0.00047 1.80614 31 F 2 dxz Ryd( 3d) 0.00138 1.86095 32 F 2 dyz Ryd( 3d) 0.00199 2.11059 33 F 2 dx2y2 Ryd( 3d) 0.00059 1.84288 34 F 2 dz2 Ryd( 3d) 0.00226 2.03871 35 F 3 S Cor( 1S) 1.99997 -24.53377 36 F 3 S Val( 2S) 1.91338 -1.36458 37 F 3 S Ryd( 3S) 0.00064 1.75764 38 F 3 S Ryd( 4S) 0.00009 3.97103 39 F 3 px Val( 2p) 1.96694 -0.46397 40 F 3 px Ryd( 3p) 0.00017 1.33564 41 F 3 py Val( 2p) 1.86774 -0.47542 42 F 3 py Ryd( 3p) 0.00009 1.42621 43 F 3 pz Val( 2p) 1.77097 -0.49706 44 F 3 pz Ryd( 3p) 0.00019 1.58871 45 F 3 dxy Ryd( 3d) 0.00047 1.80614 46 F 3 dxz Ryd( 3d) 0.00138 1.86095 47 F 3 dyz Ryd( 3d) 0.00199 2.11059 48 F 3 dx2y2 Ryd( 3d) 0.00059 1.84288 49 F 3 dz2 Ryd( 3d) 0.00226 2.03871 50 F 4 S Cor( 1S) 1.99997 -24.50049 51 F 4 S Val( 2S) 1.90931 -1.33679 52 F 4 S Ryd( 3S) 0.00127 1.83908 53 F 4 S Ryd( 4S) 0.00017 3.42777 54 F 4 px Val( 2p) 1.73613 -0.48094 55 F 4 px Ryd( 3p) 0.00015 2.02809 56 F 4 py Val( 2p) 1.95314 -0.44116 57 F 4 py Ryd( 3p) 0.00017 1.28141 58 F 4 pz Val( 2p) 1.94401 -0.43982 59 F 4 pz Ryd( 3p) 0.00018 1.28216 60 F 4 dxy Ryd( 3d) 0.00187 1.90229 61 F 4 dxz Ryd( 3d) 0.00184 1.91016 62 F 4 dyz Ryd( 3d) 0.00005 1.81501 63 F 4 dx2y2 Ryd( 3d) 0.00210 2.21983 64 F 4 dz2 Ryd( 3d) 0.00076 1.95469 65 Cl 5 S Cor( 1S) 2.00000 -100.40753 66 Cl 5 S Cor( 2S) 1.99974 -10.43031 67 Cl 5 S Val( 3S) 1.90827 -1.05492 68 Cl 5 S Ryd( 4S) 0.00136 0.47847 69 Cl 5 S Ryd( 5S) 0.00002 4.16171 70 Cl 5 px Cor( 2p) 1.99999 -7.26304 71 Cl 5 px Val( 3p) 1.97304 -0.36792 72 Cl 5 px Ryd( 4p) 0.00030 0.51263 73 Cl 5 py Cor( 2p) 1.99992 -7.27295 74 Cl 5 py Val( 3p) 1.42429 -0.37791 75 Cl 5 py Ryd( 4p) 0.00121 0.65862 76 Cl 5 pz Cor( 2p) 1.99999 -7.26483 77 Cl 5 pz Val( 3p) 1.90751 -0.36965 78 Cl 5 pz Ryd( 4p) 0.00017 0.50172 79 Cl 5 dxy Ryd( 3d) 0.00204 0.85162 80 Cl 5 dxz Ryd( 3d) 0.00005 0.81925 81 Cl 5 dyz Ryd( 3d) 0.00233 0.84279 82 Cl 5 dx2y2 Ryd( 3d) 0.00530 0.95530 83 Cl 5 dz2 Ryd( 3d) 0.00141 0.86692 84 Cl 6 S Cor( 1S) 2.00000 -100.39175 85 Cl 6 S Cor( 2S) 1.99977 -10.38159 86 Cl 6 S Val( 3S) 1.90459 -1.03816 87 Cl 6 S Ryd( 4S) 0.00107 0.51988 88 Cl 6 S Ryd( 5S) 0.00001 4.19384 89 Cl 6 px Cor( 2p) 1.99992 -7.24509 90 Cl 6 px Val( 3p) 1.45502 -0.35645 91 Cl 6 px Ryd( 4p) 0.00064 0.75751 92 Cl 6 py Cor( 2p) 1.99999 -7.23658 93 Cl 6 py Val( 3p) 1.95888 -0.35084 94 Cl 6 py Ryd( 4p) 0.00040 0.49742 95 Cl 6 pz Cor( 2p) 1.99999 -7.23673 96 Cl 6 pz Val( 3p) 1.94692 -0.34970 97 Cl 6 pz Ryd( 4p) 0.00040 0.48464 98 Cl 6 dxy Ryd( 3d) 0.00190 0.85619 99 Cl 6 dxz Ryd( 3d) 0.00196 0.85473 100 Cl 6 dyz Ryd( 3d) 0.00012 0.84381 101 Cl 6 dx2y2 Ryd( 3d) 0.00500 0.97662 102 Cl 6 dz2 Ryd( 3d) 0.00171 0.89064 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.11007 9.99966 2.72346 0.16680 12.88993 F 2 -0.52687 1.99997 7.51903 0.00788 9.52687 F 3 -0.52687 1.99997 7.51903 0.00788 9.52687 F 4 -0.55112 1.99997 7.54258 0.00857 9.55112 Cl 5 -0.22693 9.99964 7.21311 0.01418 17.22693 Cl 6 -0.27827 9.99966 7.26542 0.01319 17.27827 ======================================================================= * Total * 0.00000 35.99887 39.78263 0.21850 76.00000 Natural Population -------------------------------------------------------- Core 35.99887 ( 99.9969% of 36) Valence 39.78263 ( 99.4566% of 40) Natural Minimal Basis 75.78150 ( 99.7125% of 76) Natural Rydberg Basis 0.21850 ( 0.2875% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.99)3p( 1.74)3d( 0.12)4p( 0.04) F 2 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 3 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 4 [core]2S( 1.91)2p( 5.63)3d( 0.01) Cl 5 [core]3S( 1.91)3p( 5.30)3d( 0.01) Cl 6 [core]3S( 1.90)3p( 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 74.98495 1.01505 18 5 0 15 1 5 0.08 2(2) 1.90 74.98495 1.01505 18 5 0 15 1 5 0.08 3(1) 1.80 74.98495 1.01505 18 5 0 15 0 5 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 35.99887 ( 99.997% of 36) Valence Lewis 38.98608 ( 97.465% of 40) ================== ============================ Total Lewis 74.98495 ( 98.664% of 76) ----------------------------------------------------- Valence non-Lewis 0.86004 ( 1.132% of 76) Rydberg non-Lewis 0.15501 ( 0.204% of 76) ================== ============================ Total non-Lewis 1.01505 ( 1.336% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95193) BD ( 1) P 1 - F 2 ( 16.96%) 0.4118* P 1 s( 20.63%)p 3.21( 66.21%)d 0.64( 13.16%) 0.0000 0.0000 0.4532 0.0285 0.0077 0.0000 0.0063 -0.0198 0.0000 -0.4117 -0.0151 0.0000 0.7006 0.0331 -0.0056 0.0066 -0.0893 -0.2716 0.2231 ( 83.04%) 0.9113* F 2 s( 22.10%)p 3.52( 77.73%)d 0.01( 0.16%) 0.0000 0.4701 0.0030 -0.0060 -0.0199 0.0014 0.4332 -0.0023 -0.7676 0.0051 -0.0001 0.0001 -0.0293 -0.0101 0.0259 2. (1.95193) BD ( 1) P 1 - F 3 ( 16.96%) 0.4118* P 1 s( 20.63%)p 3.21( 66.21%)d 0.64( 13.16%) 0.0000 0.0000 0.4532 0.0285 0.0077 0.0000 0.0063 -0.0198 0.0000 -0.4117 -0.0151 0.0000 -0.7006 -0.0331 -0.0056 -0.0066 0.0893 -0.2716 0.2231 ( 83.04%) 0.9113* F 3 s( 22.10%)p 3.52( 77.73%)d 0.01( 0.16%) 0.0000 0.4701 0.0030 -0.0060 -0.0199 0.0014 0.4332 -0.0023 0.7676 -0.0051 -0.0001 -0.0001 0.0293 -0.0101 0.0259 3. (1.92161) BD ( 1) P 1 - F 4 ( 14.69%) 0.3832* P 1 s( 18.82%)p 2.76( 52.02%)d 1.55( 29.16%) 0.0000 0.0000 0.4316 -0.0437 -0.0044 0.0000 -0.7209 -0.0113 0.0000 0.0062 -0.0176 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.4635 -0.2771 ( 85.31%) 0.9237* F 4 s( 23.47%)p 3.25( 76.37%)d 0.01( 0.15%) 0.0000 0.4844 0.0096 -0.0022 0.8735 -0.0065 -0.0264 0.0013 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0339 -0.0199 4. (1.91058) BD ( 1) P 1 -Cl 5 ( 31.91%) 0.5649* P 1 s( 21.18%)p 3.02( 63.97%)d 0.70( 14.86%) 0.0000 -0.0001 -0.4593 -0.0289 -0.0018 0.0000 -0.0068 0.0253 0.0000 -0.7960 -0.0729 0.0000 0.0000 0.0000 -0.0079 0.0000 0.0000 0.3781 -0.0747 ( 68.09%) 0.8252*Cl 5 s( 12.44%)p 7.00( 87.06%)d 0.04( 0.50%) 0.0000 0.0000 -0.3524 -0.0161 0.0008 0.0000 0.0232 -0.0023 0.0000 0.9326 -0.0159 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0626 0.0320 5. (1.85727) BD ( 1) P 1 -Cl 6 ( 27.58%) 0.5251* P 1 s( 19.32%)p 2.50( 48.25%)d 1.68( 32.42%) 0.0000 0.0000 -0.4380 0.0356 0.0107 0.0000 -0.6902 -0.0749 0.0000 -0.0064 0.0217 0.0000 0.0000 0.0000 -0.0079 0.0000 0.0000 -0.4882 0.2930 ( 72.42%) 0.8510*Cl 6 s( 13.34%)p 6.46( 86.18%)d 0.04( 0.48%) 0.0000 0.0000 -0.3650 -0.0123 -0.0013 0.0000 0.9277 -0.0175 0.0000 0.0290 -0.0020 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0601 0.0346 6. (2.00000) CR ( 1) P 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 7. (1.99972) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99997) CR ( 3) P 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 9. (1.99998) CR ( 4) P 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 10. (1.99999) CR ( 5) P 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 11. (1.99997) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99997) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 5 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 15. (1.99974) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 5)Cl 5 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 6 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 20. (1.99976) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99992) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 4)Cl 6 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 6 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98682) LP ( 1) F 2 s( 77.76%)p 0.29( 22.24%)d 0.00( 0.01%) -0.0001 0.8818 -0.0022 0.0024 0.0501 0.0001 -0.2402 0.0026 0.4027 -0.0045 0.0007 -0.0013 0.0064 0.0015 -0.0049 25. (1.96884) LP ( 2) F 2 s( 0.12%)p99.99( 99.79%)d 0.75( 0.09%) 0.0000 0.0350 -0.0011 0.0004 -0.9981 -0.0029 -0.0174 -0.0001 0.0373 0.0002 -0.0151 0.0262 0.0007 -0.0004 -0.0004 26. (1.91435) LP ( 3) F 2 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) 0.0000 0.0098 -0.0008 -0.0003 0.0037 0.0000 0.8678 0.0026 0.4957 0.0022 0.0004 0.0001 -0.0164 -0.0140 -0.0239 27. (1.98682) LP ( 1) F 3 s( 77.76%)p 0.29( 22.24%)d 0.00( 0.01%) -0.0001 0.8818 -0.0022 0.0024 0.0501 0.0001 -0.2402 0.0026 -0.4027 0.0045 0.0007 0.0013 -0.0064 0.0015 -0.0049 28. (1.96884) LP ( 2) F 3 s( 0.12%)p99.99( 99.79%)d 0.75( 0.09%) 0.0000 0.0350 -0.0011 0.0004 -0.9981 -0.0029 -0.0174 -0.0001 -0.0373 -0.0002 -0.0151 -0.0262 -0.0007 -0.0004 -0.0004 29. (1.91435) LP ( 3) F 3 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) 0.0000 0.0098 -0.0008 -0.0003 0.0037 0.0000 0.8678 0.0026 -0.4957 -0.0022 0.0004 -0.0001 0.0164 -0.0140 -0.0239 30. (1.98499) LP ( 1) F 4 s( 76.52%)p 0.31( 23.47%)d 0.00( 0.01%) -0.0001 0.8747 -0.0060 0.0005 -0.4839 0.0015 0.0237 0.0001 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0082 0.0046 31. (1.95520) LP ( 2) F 4 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0080 -0.0012 -0.0003 -0.0346 -0.0006 -0.9989 -0.0034 0.0000 0.0000 -0.0308 0.0000 0.0000 -0.0007 0.0003 32. (1.94584) LP ( 3) F 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0013 0.0000 0.0306 0.0014 0.0000 0.0000 33. (1.98785) LP ( 1)Cl 5 s( 87.54%)p 0.14( 12.45%)d 0.00( 0.01%) 0.0000 -0.0003 0.9356 -0.0054 0.0002 0.0000 0.0191 -0.0002 0.0002 0.3524 -0.0021 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0060 0.0041 34. (1.97445) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0000 0.0097 -0.0013 -0.0001 0.0001 -0.9993 -0.0035 0.0000 0.0285 0.0030 0.0000 0.0000 0.0000 0.0228 0.0000 0.0000 0.0001 0.0006 35. (1.90955) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9995 0.0055 0.0000 0.0006 -0.0322 0.0000 0.0000 36. (1.98586) LP ( 1)Cl 6 s( 86.63%)p 0.15( 13.36%)d 0.00( 0.01%) 0.0000 -0.0003 0.9308 -0.0046 -0.0003 0.0002 0.3655 -0.0024 0.0000 0.0011 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0073 0.0039 37. (1.96074) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 -0.0001 0.0096 0.0014 0.0002 0.0000 -0.0274 -0.0029 -0.0001 0.9992 0.0074 0.0000 0.0000 0.0000 -0.0251 0.0000 0.0000 0.0007 0.0003 38. (1.94827) LP ( 3)Cl 6 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 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0035 0.0000 -0.0259 0.0023 0.0000 0.0000 39. (0.04289) RY*( 1) P 1 s( 0.18%)p99.99( 39.35%)d99.99( 60.47%) 0.0000 0.0000 0.0118 0.0325 0.0246 0.0000 -0.0004 0.0019 0.0000 0.1613 -0.6062 0.0000 0.0000 0.0000 -0.0540 0.0000 0.0000 0.3728 0.6803 40. (0.03647) RY*( 2) P 1 s( 0.00%)p 1.00( 30.18%)d 2.31( 69.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1320 -0.5332 0.0000 -0.0604 0.8334 0.0000 0.0000 41. (0.01877) RY*( 3) P 1 s( 0.36%)p35.80( 12.78%)d99.99( 86.87%) 0.0000 0.0000 0.0008 0.0597 0.0009 0.0000 -0.0292 0.3559 0.0000 0.0008 0.0163 0.0000 0.0000 0.0000 0.9289 0.0000 0.0000 0.0200 0.0732 42. (0.01850) RY*( 4) P 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0430 0.0000 0.9941 0.0993 0.0000 0.0000 43. (0.01505) RY*( 5) P 1 s( 1.09%)p78.34( 85.58%)d12.20( 13.33%) 0.0000 0.0000 0.0009 0.1040 -0.0107 0.0000 -0.0531 0.9235 0.0000 0.0029 0.0086 0.0000 0.0000 0.0000 -0.3612 0.0000 0.0000 -0.0536 0.0005 44. (0.00602) RY*( 6) P 1 s( 0.00%)p 1.00( 71.24%)d 0.40( 28.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0285 0.8436 0.0000 -0.0894 0.5288 0.0000 0.0000 45. (0.00448) RY*( 7) P 1 s( 6.78%)p 8.71( 59.08%)d 5.03( 34.13%) 0.0000 0.0000 0.0042 0.2604 0.0063 0.0000 0.0032 -0.0403 0.0000 0.0324 0.7669 0.0000 0.0000 0.0000 -0.0593 0.0000 0.0000 0.3362 0.4741 46. (0.00134) RY*( 8) P 1 s( 91.15%)p 0.05( 4.94%)d 0.04( 3.92%) 0.0000 0.0000 -0.0065 0.9540 -0.0349 0.0000 -0.0012 -0.1080 0.0000 -0.0137 -0.1937 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0327 -0.1952 47. (0.00000) RY*( 9) P 1 s( 99.87%)p 0.00( 0.01%)d 0.00( 0.12%) 48. (0.00069) RY*( 1) F 2 s( 84.84%)p 0.14( 12.13%)d 0.04( 3.03%) 0.0000 0.0019 0.9161 0.0953 -0.0009 0.1031 0.0041 0.1547 -0.0049 -0.2944 -0.0103 0.0157 0.1388 0.0212 -0.1014 49. (0.00019) RY*( 2) F 2 s( 3.23%)p20.62( 66.68%)d 9.30( 30.09%) 0.0000 -0.0055 -0.1104 0.1418 -0.0113 0.7892 -0.0061 0.1243 0.0114 -0.1677 0.1363 -0.2764 -0.1446 -0.3146 0.2933 50. (0.00009) RY*( 3) F 2 s( 0.20%)p99.99( 45.88%)d99.99( 53.92%) 51. (0.00005) RY*( 4) F 2 s( 4.15%)p12.73( 52.89%)d10.34( 42.95%) 52. (0.00005) RY*( 5) F 2 s( 10.11%)p 4.95( 50.07%)d 3.94( 39.82%) 53. (0.00002) RY*( 6) F 2 s( 0.06%)p68.76( 4.07%)d99.99( 95.87%) 54. (0.00001) RY*( 7) F 2 s( 0.11%)p99.99( 13.88%)d99.99( 86.00%) 55. (0.00002) RY*( 8) F 2 s( 94.04%)p 0.05( 4.92%)d 0.01( 1.04%) 56. (0.00000) RY*( 9) F 2 s( 1.64%)p 7.00( 11.48%)d52.99( 86.89%) 57. (0.00001) RY*(10) F 2 s( 1.61%)p23.77( 38.36%)d37.20( 60.03%) 58. (0.00069) RY*( 1) F 3 s( 84.84%)p 0.14( 12.13%)d 0.04( 3.03%) 0.0000 0.0019 0.9161 0.0953 -0.0009 0.1031 0.0041 0.1547 0.0049 0.2944 -0.0103 -0.0157 -0.1388 0.0212 -0.1014 59. (0.00019) RY*( 2) F 3 s( 3.23%)p20.62( 66.68%)d 9.30( 30.09%) 0.0000 -0.0055 -0.1104 0.1418 -0.0113 0.7892 -0.0061 0.1243 -0.0114 0.1677 0.1363 0.2764 0.1446 -0.3146 0.2933 60. (0.00009) RY*( 3) F 3 s( 0.20%)p99.99( 45.88%)d99.99( 53.92%) 61. (0.00005) RY*( 4) F 3 s( 4.15%)p12.73( 52.89%)d10.34( 42.95%) 62. (0.00005) RY*( 5) F 3 s( 10.11%)p 4.95( 50.07%)d 3.94( 39.82%) 63. (0.00002) RY*( 6) F 3 s( 0.06%)p68.76( 4.07%)d99.99( 95.87%) 64. (0.00001) RY*( 7) F 3 s( 0.11%)p99.99( 13.88%)d99.99( 86.00%) 65. (0.00002) RY*( 8) F 3 s( 94.04%)p 0.05( 4.92%)d 0.01( 1.04%) 66. (0.00000) RY*( 9) F 3 s( 1.64%)p 7.00( 11.48%)d52.99( 86.89%) 67. (0.00001) RY*(10) F 3 s( 1.61%)p23.77( 38.36%)d37.20( 60.03%) 68. (0.00105) RY*( 1) F 4 s( 88.32%)p 0.02( 1.41%)d 0.12( 10.27%) 0.0000 0.0043 0.9388 0.0420 0.0025 0.1186 0.0001 -0.0054 0.0000 0.0000 -0.0350 0.0000 0.0000 -0.2619 0.1814 69. (0.00033) RY*( 2) F 4 s( 46.33%)p 1.01( 46.76%)d 0.15( 6.91%) 0.0000 -0.0012 -0.0140 0.6805 -0.0037 0.4647 -0.0025 0.5016 0.0000 0.0000 0.0106 0.0000 0.0000 0.0859 -0.2482 70. (0.00023) RY*( 3) F 4 s( 0.00%)p 1.00( 78.98%)d 0.27( 21.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 0.8887 0.0000 0.1758 -0.4234 0.0000 0.0000 71. (0.00012) RY*( 4) F 4 s( 12.82%)p 4.03( 51.60%)d 2.78( 35.59%) 0.0000 -0.0009 -0.0070 0.3579 -0.0041 0.3016 0.0031 -0.6519 0.0000 0.0000 -0.0405 0.0000 0.0000 0.4542 0.3846 72. (0.00004) RY*( 5) F 4 s( 14.41%)p 0.51( 7.34%)d 5.43( 78.24%) 73. (0.00002) RY*( 6) F 4 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 74. (0.00002) RY*( 7) F 4 s( 1.22%)p 2.09( 2.55%)d78.87( 96.23%) 75. (0.00000) RY*( 8) F 4 s( 0.00%)p 1.00( 21.02%)d 3.76( 78.98%) 76. (0.00000) RY*( 9) F 4 s( 35.56%)p 1.70( 60.36%)d 0.11( 4.08%) 77. (0.00001) RY*(10) F 4 s( 1.34%)p22.54( 30.24%)d50.99( 68.42%) 78. (0.00179) RY*( 1)Cl 5 s( 37.84%)p 1.19( 45.10%)d 0.45( 17.06%) 0.0000 0.0000 0.0065 0.6143 0.0326 0.0000 0.0045 -0.0067 0.0000 -0.0168 -0.6713 0.0000 0.0000 0.0000 0.3355 0.0000 0.0000 0.2224 0.0924 79. (0.00096) RY*( 2)Cl 5 s( 1.11%)p12.43( 13.85%)d76.32( 85.04%) 0.0000 0.0000 0.0033 0.1032 0.0219 0.0000 -0.0229 0.1973 0.0000 -0.0110 -0.3145 0.0000 0.0000 0.0000 -0.9124 0.0000 0.0000 0.1271 0.0419 80. (0.00037) RY*( 3)Cl 5 s( 0.00%)p 1.00( 6.05%)d15.52( 93.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0326 -0.2439 0.0000 -0.0475 0.9681 0.0000 0.0000 81. (0.00032) RY*( 4)Cl 5 s( 2.20%)p30.09( 66.06%)d14.46( 31.74%) 0.0000 0.0000 0.0013 0.1093 -0.1000 0.0000 0.0007 0.7891 0.0000 -0.0048 0.1948 0.0000 0.0000 0.0000 0.1258 0.0000 0.0000 -0.0909 0.5416 82. (0.00025) RY*( 5)Cl 5 s( 6.75%)p 3.44( 23.25%)d10.37( 70.00%) 0.0000 0.0000 0.0128 0.2149 -0.1456 0.0000 -0.0004 -0.1406 0.0000 -0.0434 0.4592 0.0000 0.0000 0.0000 -0.0466 0.0000 0.0000 0.8269 0.1187 83. (0.00009) RY*( 6)Cl 5 s( 0.00%)p 1.00( 93.07%)d 0.07( 6.93%) 84. (0.00006) RY*( 7)Cl 5 s( 54.66%)p 0.39( 21.54%)d 0.44( 23.80%) 85. (0.00005) RY*( 8)Cl 5 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 86. (0.00005) RY*( 9)Cl 5 s( 1.81%)p16.46( 29.76%)d37.86( 68.43%) 87. (0.00000) RY*(10)Cl 5 s( 95.63%)p 0.01( 0.99%)d 0.04( 3.37%) 88. (0.00117) RY*( 1)Cl 6 s( 46.33%)p 0.33( 15.30%)d 0.83( 38.36%) 0.0000 0.0000 0.0066 0.6806 -0.0097 0.0000 -0.0175 -0.3508 0.0000 0.0098 0.1720 0.0000 0.0000 0.0000 0.5370 0.0000 0.0000 -0.2307 0.2050 89. (0.00075) RY*( 2)Cl 6 s( 0.00%)p 1.00( 19.40%)d 4.15( 80.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0234 -0.4399 0.0000 0.8638 0.2446 0.0000 0.0000 90. (0.00056) RY*( 3)Cl 6 s( 13.17%)p 0.65( 8.61%)d 5.94( 78.23%) 0.0000 0.0000 0.0086 0.3573 -0.0629 0.0000 -0.0286 -0.1975 0.0000 -0.0186 -0.2142 0.0000 0.0000 0.0000 -0.7401 0.0000 0.0000 -0.4820 0.0469 91. (0.00035) RY*( 4)Cl 6 s( 0.00%)p 1.00( 63.94%)d 0.56( 36.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.7996 0.0000 0.5007 -0.3315 0.0000 0.0000 92. (0.00032) RY*( 5)Cl 6 s( 7.08%)p10.61( 75.07%)d 2.52( 17.85%) 0.0000 0.0000 -0.0011 0.2612 -0.0504 0.0000 0.0088 0.4087 0.0000 0.0098 -0.7639 0.0000 0.0000 0.0000 0.1333 0.0000 0.0000 0.2004 0.3473 93. (0.00011) RY*( 6)Cl 6 s( 10.23%)p 7.98( 81.71%)d 0.79( 8.05%) 0.0000 0.0000 -0.0010 0.2893 -0.1367 0.0000 0.0082 0.8063 0.0000 -0.0013 0.4085 0.0000 0.0000 0.0000 -0.0289 0.0000 0.0000 -0.2488 -0.1332 94. (0.00008) RY*( 7)Cl 6 s( 14.70%)p 0.75( 10.98%)d 5.06( 74.33%) 95. (0.00006) RY*( 8)Cl 6 s( 10.52%)p 0.71( 7.45%)d 7.80( 82.03%) 96. (0.00003) RY*( 9)Cl 6 s( 0.00%)p 1.00( 16.72%)d 4.98( 83.28%) 97. (0.00000) RY*(10)Cl 6 s( 97.99%)p 0.01( 1.41%)d 0.01( 0.59%) 98. (0.20555) BD*( 1) P 1 - F 2 ( 83.04%) 0.9113* P 1 s( 20.63%)p 3.21( 66.21%)d 0.64( 13.16%) 0.0000 0.0000 0.4532 0.0285 0.0077 0.0000 0.0063 -0.0198 0.0000 -0.4117 -0.0151 0.0000 0.7006 0.0331 -0.0056 0.0066 -0.0893 -0.2716 0.2231 ( 16.96%) -0.4118* F 2 s( 22.10%)p 3.52( 77.73%)d 0.01( 0.16%) 0.0000 0.4701 0.0030 -0.0060 -0.0199 0.0014 0.4332 -0.0023 -0.7676 0.0051 -0.0001 0.0001 -0.0293 -0.0101 0.0259 99. (0.20555) BD*( 1) P 1 - F 3 ( 83.04%) 0.9113* P 1 s( 20.63%)p 3.21( 66.21%)d 0.64( 13.16%) 0.0000 0.0000 0.4532 0.0285 0.0077 0.0000 0.0063 -0.0198 0.0000 -0.4117 -0.0151 0.0000 -0.7006 -0.0331 -0.0056 -0.0066 0.0893 -0.2716 0.2231 ( 16.96%) -0.4118* F 3 s( 22.10%)p 3.52( 77.73%)d 0.01( 0.16%) 0.0000 0.4701 0.0030 -0.0060 -0.0199 0.0014 0.4332 -0.0023 0.7676 -0.0051 -0.0001 -0.0001 0.0293 -0.0101 0.0259 100. (0.16272) BD*( 1) P 1 - F 4 ( 85.31%) 0.9237* P 1 s( 18.82%)p 2.76( 52.02%)d 1.55( 29.16%) 0.0000 0.0000 0.4316 -0.0437 -0.0044 0.0000 -0.7209 -0.0113 0.0000 0.0062 -0.0176 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.4635 -0.2771 ( 14.69%) -0.3832* F 4 s( 23.47%)p 3.25( 76.37%)d 0.01( 0.15%) 0.0000 0.4844 0.0096 -0.0022 0.8735 -0.0065 -0.0264 0.0013 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0339 -0.0199 101. (0.15856) BD*( 1) P 1 -Cl 5 ( 68.09%) 0.8252* P 1 s( 21.18%)p 3.02( 63.97%)d 0.70( 14.86%) 0.0000 -0.0001 -0.4593 -0.0289 -0.0018 0.0000 -0.0068 0.0253 0.0000 -0.7960 -0.0729 0.0000 0.0000 0.0000 -0.0079 0.0000 0.0000 0.3781 -0.0747 ( 31.91%) -0.5649*Cl 5 s( 12.44%)p 7.00( 87.06%)d 0.04( 0.50%) 0.0000 0.0000 -0.3524 -0.0161 0.0008 0.0000 0.0232 -0.0023 0.0000 0.9326 -0.0159 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0626 0.0320 102. (0.12765) BD*( 1) P 1 -Cl 6 ( 72.42%) 0.8510* P 1 s( 19.32%)p 2.50( 48.25%)d 1.68( 32.42%) 0.0000 0.0000 -0.4380 0.0356 0.0107 0.0000 -0.6902 -0.0749 0.0000 -0.0064 0.0217 0.0000 0.0000 0.0000 -0.0079 0.0000 0.0000 -0.4882 0.2930 ( 27.58%) -0.5251*Cl 6 s( 13.34%)p 6.46( 86.18%)d 0.04( 0.48%) 0.0000 0.0000 -0.3650 -0.0123 -0.0013 0.0000 0.9277 -0.0175 0.0000 0.0290 -0.0020 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0601 0.0346 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) P 1 - F 2 30.0 270.0 -- -- -- 150.5 92.4 1.3 2. BD ( 1) P 1 - F 3 150.0 270.0 -- -- -- 29.5 92.4 1.3 3. BD ( 1) P 1 - F 4 90.0 180.0 -- -- -- 90.0 358.3 1.7 4. BD ( 1) P 1 -Cl 5 90.0 90.0 90.0 91.2 1.2 90.0 268.7 1.3 5. BD ( 1) P 1 -Cl 6 90.0 0.0 90.0 358.9 1.1 90.0 181.7 1.7 25. LP ( 2) F 2 -- -- 87.9 181.0 -- -- -- -- 26. LP ( 3) F 2 -- -- 60.2 89.8 -- -- -- -- 28. LP ( 2) F 3 -- -- 92.1 181.0 -- -- -- -- 29. LP ( 3) F 3 -- -- 119.8 89.8 -- -- -- -- 31. LP ( 2) F 4 -- -- 90.0 268.0 -- -- -- -- 32. LP ( 3) F 4 -- -- 0.0 0.0 -- -- -- -- 34. LP ( 2)Cl 5 -- -- 90.0 178.2 -- -- -- -- 35. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 37. LP ( 2)Cl 6 -- -- 90.0 91.7 -- -- -- -- 38. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 98. BD*( 1) P 1 - F 2 30.0 270.0 -- -- -- 150.5 92.4 1.3 99. BD*( 1) P 1 - F 3 150.0 270.0 -- -- -- 29.5 92.4 1.3 100. BD*( 1) P 1 - F 4 90.0 180.0 -- -- -- 90.0 358.3 1.7 101. BD*( 1) P 1 -Cl 5 90.0 90.0 90.0 91.2 1.2 90.0 268.7 1.3 102. BD*( 1) P 1 -Cl 6 90.0 0.0 90.0 358.9 1.1 90.0 181.7 1.7 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) P 1 - F 2 /100. BD*( 1) P 1 - F 4 22.89 1.20 0.153 1. BD ( 1) P 1 - F 2 /101. BD*( 1) P 1 -Cl 5 0.63 0.96 0.023 1. BD ( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 16.74 1.10 0.124 2. BD ( 1) P 1 - F 3 /100. BD*( 1) P 1 - F 4 22.89 1.20 0.153 2. BD ( 1) P 1 - F 3 /101. BD*( 1) P 1 -Cl 5 0.63 0.96 0.023 2. BD ( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 16.74 1.10 0.124 3. BD ( 1) P 1 - F 4 / 43. RY*( 5) P 1 1.12 1.22 0.033 3. BD ( 1) P 1 - F 4 / 98. BD*( 1) P 1 - F 2 22.22 0.98 0.136 3. BD ( 1) P 1 - F 4 / 99. BD*( 1) P 1 - F 3 22.22 0.98 0.136 3. BD ( 1) P 1 - F 4 /100. BD*( 1) P 1 - F 4 0.60 1.17 0.024 3. BD ( 1) P 1 - F 4 /101. BD*( 1) P 1 -Cl 5 15.16 0.92 0.108 3. BD ( 1) P 1 - F 4 /102. BD*( 1) P 1 -Cl 6 18.51 1.06 0.127 4. BD ( 1) P 1 -Cl 5 / 68. RY*( 1) F 4 0.64 2.50 0.037 4. BD ( 1) P 1 -Cl 5 / 95. RY*( 8)Cl 6 0.57 1.57 0.027 4. BD ( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 0.97 0.78 0.025 4. BD ( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 0.97 0.78 0.025 4. BD ( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 38.24 0.97 0.175 4. BD ( 1) P 1 -Cl 5 /102. BD*( 1) P 1 -Cl 6 29.78 0.86 0.145 5. BD ( 1) P 1 -Cl 6 / 98. BD*( 1) P 1 - F 2 38.66 0.72 0.152 5. BD ( 1) P 1 -Cl 6 / 99. BD*( 1) P 1 - F 3 38.66 0.72 0.152 5. BD ( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 34.60 0.91 0.159 5. BD ( 1) P 1 -Cl 6 /101. BD*( 1) P 1 -Cl 5 28.07 0.67 0.123 5. BD ( 1) P 1 -Cl 6 /102. BD*( 1) P 1 -Cl 6 3.39 0.81 0.047 7. CR ( 2) P 1 / 98. BD*( 1) P 1 - F 2 1.85 7.99 0.115 7. CR ( 2) P 1 / 99. BD*( 1) P 1 - F 3 1.85 7.99 0.115 7. CR ( 2) P 1 /100. BD*( 1) P 1 - F 4 1.89 8.17 0.116 11. CR ( 1) F 2 / 40. RY*( 2) P 1 0.69 25.09 0.119 12. CR ( 1) F 3 / 40. RY*( 2) P 1 0.69 25.09 0.119 13. CR ( 1) F 4 / 43. RY*( 5) P 1 1.32 24.85 0.162 13. CR ( 1) F 4 /102. BD*( 1) P 1 -Cl 6 2.16 24.70 0.213 15. CR ( 2)Cl 5 / 39. RY*( 1) P 1 2.27 10.87 0.142 15. CR ( 2)Cl 5 / 98. BD*( 1) P 1 - F 2 0.75 10.54 0.084 15. CR ( 2)Cl 5 / 99. BD*( 1) P 1 - F 3 0.75 10.54 0.084 19. CR ( 1)Cl 6 /100. BD*( 1) P 1 - F 4 0.63 100.69 0.235 20. CR ( 2)Cl 6 / 43. RY*( 5) P 1 1.91 10.73 0.128 20. CR ( 2)Cl 6 /100. BD*( 1) P 1 - F 4 4.68 10.68 0.208 24. LP ( 1) F 2 / 39. RY*( 1) P 1 0.66 1.58 0.029 24. LP ( 1) F 2 / 40. RY*( 2) P 1 1.06 1.70 0.038 24. LP ( 1) F 2 / 44. RY*( 6) P 1 2.38 1.58 0.055 24. LP ( 1) F 2 / 45. RY*( 7) P 1 0.94 1.61 0.035 24. LP ( 1) F 2 / 99. BD*( 1) P 1 - F 3 1.22 1.26 0.037 24. LP ( 1) F 2 /100. BD*( 1) P 1 - F 4 0.74 1.44 0.030 24. LP ( 1) F 2 /101. BD*( 1) P 1 -Cl 5 1.32 1.20 0.037 25. LP ( 2) F 2 / 41. RY*( 3) P 1 1.42 0.99 0.034 25. LP ( 2) F 2 / 42. RY*( 4) P 1 2.71 1.04 0.048 25. LP ( 2) F 2 /100. BD*( 1) P 1 - F 4 4.81 0.77 0.056 25. LP ( 2) F 2 /102. BD*( 1) P 1 -Cl 6 3.00 0.66 0.041 26. LP ( 3) F 2 / 39. RY*( 1) P 1 4.93 0.90 0.060 26. LP ( 3) F 2 / 40. RY*( 2) P 1 1.10 1.03 0.030 26. LP ( 3) F 2 / 99. BD*( 1) P 1 - F 3 8.84 0.58 0.066 26. LP ( 3) F 2 /101. BD*( 1) P 1 -Cl 5 6.67 0.52 0.054 27. LP ( 1) F 3 / 39. RY*( 1) P 1 0.66 1.58 0.029 27. LP ( 1) F 3 / 40. RY*( 2) P 1 1.06 1.70 0.038 27. LP ( 1) F 3 / 44. RY*( 6) P 1 2.38 1.58 0.055 27. LP ( 1) F 3 / 45. RY*( 7) P 1 0.94 1.61 0.035 27. LP ( 1) F 3 / 98. BD*( 1) P 1 - F 2 1.22 1.26 0.037 27. LP ( 1) F 3 /100. BD*( 1) P 1 - F 4 0.74 1.44 0.030 27. LP ( 1) F 3 /101. BD*( 1) P 1 -Cl 5 1.32 1.20 0.037 28. LP ( 2) F 3 / 41. RY*( 3) P 1 1.42 0.99 0.034 28. LP ( 2) F 3 / 42. RY*( 4) P 1 2.71 1.04 0.048 28. LP ( 2) F 3 /100. BD*( 1) P 1 - F 4 4.81 0.77 0.056 28. LP ( 2) F 3 /102. BD*( 1) P 1 -Cl 6 3.00 0.66 0.041 29. LP ( 3) F 3 / 39. RY*( 1) P 1 4.93 0.90 0.060 29. LP ( 3) F 3 / 40. RY*( 2) P 1 1.10 1.03 0.030 29. LP ( 3) F 3 / 98. BD*( 1) P 1 - F 2 8.84 0.58 0.066 29. LP ( 3) F 3 /101. BD*( 1) P 1 -Cl 5 6.67 0.52 0.054 30. LP ( 1) F 4 / 41. RY*( 3) P 1 0.90 1.63 0.034 30. LP ( 1) F 4 / 43. RY*( 5) P 1 5.62 1.46 0.081 30. LP ( 1) F 4 / 98. BD*( 1) P 1 - F 2 0.76 1.22 0.029 30. LP ( 1) F 4 / 99. BD*( 1) P 1 - F 3 0.76 1.22 0.029 30. LP ( 1) F 4 /102. BD*( 1) P 1 -Cl 6 7.00 1.31 0.088 31. LP ( 2) F 4 / 39. RY*( 1) P 1 0.78 0.88 0.023 31. LP ( 2) F 4 / 41. RY*( 3) P 1 4.18 0.97 0.057 31. LP ( 2) F 4 / 43. RY*( 5) P 1 0.67 0.79 0.021 31. LP ( 2) F 4 / 98. BD*( 1) P 1 - F 2 1.83 0.56 0.030 31. LP ( 2) F 4 / 99. BD*( 1) P 1 - F 3 1.83 0.56 0.030 31. LP ( 2) F 4 /101. BD*( 1) P 1 -Cl 5 5.09 0.50 0.046 32. LP ( 3) F 4 / 42. RY*( 4) P 1 4.33 1.02 0.060 32. LP ( 3) F 4 / 98. BD*( 1) P 1 - F 2 5.75 0.55 0.052 32. LP ( 3) F 4 / 99. BD*( 1) P 1 - F 3 5.75 0.55 0.052 33. LP ( 1)Cl 5 / 39. RY*( 1) P 1 2.01 1.41 0.048 33. LP ( 1)Cl 5 / 45. RY*( 7) P 1 1.49 1.44 0.041 33. LP ( 1)Cl 5 / 46. RY*( 8) P 1 0.60 1.48 0.027 33. LP ( 1)Cl 5 / 98. BD*( 1) P 1 - F 2 1.62 1.09 0.040 33. LP ( 1)Cl 5 / 99. BD*( 1) P 1 - F 3 1.62 1.09 0.040 33. LP ( 1)Cl 5 /100. BD*( 1) P 1 - F 4 0.78 1.28 0.029 34. LP ( 2)Cl 5 / 41. RY*( 3) P 1 1.50 0.90 0.033 34. LP ( 2)Cl 5 / 43. RY*( 5) P 1 1.11 0.72 0.025 34. LP ( 2)Cl 5 /100. BD*( 1) P 1 - F 4 3.76 0.67 0.046 34. LP ( 2)Cl 5 /102. BD*( 1) P 1 -Cl 6 2.13 0.57 0.032 35. LP ( 3)Cl 5 / 40. RY*( 2) P 1 2.44 0.93 0.043 35. LP ( 3)Cl 5 / 98. BD*( 1) P 1 - F 2 7.34 0.48 0.055 35. LP ( 3)Cl 5 / 99. BD*( 1) P 1 - F 3 7.34 0.48 0.055 36. LP ( 1)Cl 6 / 41. RY*( 3) P 1 0.57 1.48 0.026 36. LP ( 1)Cl 6 / 43. RY*( 5) P 1 3.42 1.31 0.060 36. LP ( 1)Cl 6 / 98. BD*( 1) P 1 - F 2 0.85 1.07 0.028 36. LP ( 1)Cl 6 / 99. BD*( 1) P 1 - F 3 0.85 1.07 0.028 36. LP ( 1)Cl 6 /100. BD*( 1) P 1 - F 4 9.61 1.26 0.102 37. LP ( 2)Cl 6 / 41. RY*( 3) P 1 2.26 0.88 0.040 37. LP ( 2)Cl 6 / 43. RY*( 5) P 1 0.51 0.70 0.017 37. LP ( 2)Cl 6 / 98. BD*( 1) P 1 - F 2 1.47 0.46 0.024 37. LP ( 2)Cl 6 / 99. BD*( 1) P 1 - F 3 1.47 0.46 0.024 37. LP ( 2)Cl 6 /101. BD*( 1) P 1 -Cl 5 3.76 0.41 0.036 38. LP ( 3)Cl 6 / 42. RY*( 4) P 1 2.33 0.93 0.042 38. LP ( 3)Cl 6 / 98. BD*( 1) P 1 - F 2 4.75 0.46 0.044 38. LP ( 3)Cl 6 / 99. BD*( 1) P 1 - F 3 4.75 0.46 0.044 98. BD*( 1) P 1 - F 2 / 39. RY*( 1) P 1 4.27 0.32 0.094 98. BD*( 1) P 1 - F 2 / 40. RY*( 2) P 1 9.55 0.45 0.168 98. BD*( 1) P 1 - F 2 / 44. RY*( 6) P 1 1.49 0.32 0.060 98. BD*( 1) P 1 - F 2 / 46. RY*( 8) P 1 1.19 0.39 0.060 98. BD*( 1) P 1 - F 2 / 48. RY*( 1) F 2 1.00 1.74 0.116 98. BD*( 1) P 1 - F 2 /100. BD*( 1) P 1 - F 4 31.66 0.19 0.160 98. BD*( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 58.77 0.08 0.154 99. BD*( 1) P 1 - F 3 / 39. RY*( 1) P 1 4.27 0.32 0.094 99. BD*( 1) P 1 - F 3 / 40. RY*( 2) P 1 9.55 0.45 0.168 99. BD*( 1) P 1 - F 3 / 44. RY*( 6) P 1 1.49 0.32 0.060 99. BD*( 1) P 1 - F 3 / 46. RY*( 8) P 1 1.19 0.39 0.060 99. BD*( 1) P 1 - F 3 / 58. RY*( 1) F 3 1.00 1.74 0.116 99. BD*( 1) P 1 - F 3 /100. BD*( 1) P 1 - F 4 31.66 0.19 0.160 99. BD*( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 58.77 0.08 0.154 100. BD*( 1) P 1 - F 4 / 43. RY*( 5) P 1 8.23 0.05 0.061 100. BD*( 1) P 1 - F 4 / 46. RY*( 8) P 1 0.73 0.20 0.038 100. BD*( 1) P 1 - F 4 / 94. RY*( 7)Cl 6 0.52 0.58 0.055 100. BD*( 1) P 1 - F 4 / 95. RY*( 8)Cl 6 0.62 0.60 0.061 101. BD*( 1) P 1 -Cl 5 / 39. RY*( 1) P 1 4.32 0.38 0.114 101. BD*( 1) P 1 -Cl 5 / 45. RY*( 7) P 1 1.60 0.41 0.080 101. BD*( 1) P 1 -Cl 5 / 78. RY*( 1)Cl 5 1.64 0.58 0.097 101. BD*( 1) P 1 -Cl 5 / 82. RY*( 5)Cl 5 1.08 0.93 0.101 101. BD*( 1) P 1 -Cl 5 / 84. RY*( 7)Cl 5 1.92 0.48 0.096 101. BD*( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 3.08 0.06 0.028 101. BD*( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 3.08 0.06 0.028 101. BD*( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 18.91 0.24 0.151 101. BD*( 1) P 1 -Cl 5 /102. BD*( 1) P 1 -Cl 6 28.21 0.14 0.149 102. BD*( 1) P 1 -Cl 6 / 46. RY*( 8) P 1 0.59 0.30 0.047 102. BD*( 1) P 1 -Cl 6 / 88. RY*( 1)Cl 6 1.60 0.50 0.099 102. BD*( 1) P 1 -Cl 6 / 90. RY*( 3)Cl 6 1.79 0.59 0.115 102. BD*( 1) P 1 -Cl 6 / 94. RY*( 7)Cl 6 1.53 0.69 0.115 102. BD*( 1) P 1 -Cl 6 / 95. RY*( 8)Cl 6 1.74 0.71 0.124 102. BD*( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 30.43 0.10 0.130 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3PCl2) 1. BD ( 1) P 1 - F 2 1.95193 -0.90540 100(g),102(g),101(g) 2. BD ( 1) P 1 - F 3 1.95193 -0.90540 100(g),102(g),101(g) 3. BD ( 1) P 1 - F 4 1.92161 -0.86723 98(g),99(g),102(g),101(g) 43(g),100(g) 4. BD ( 1) P 1 -Cl 5 1.91058 -0.66664 100(g),102(g),98(g),99(g) 68(v),95(v) 5. BD ( 1) P 1 -Cl 6 1.85727 -0.61075 98(g),99(g),100(g),101(g) 102(g) 6. CR ( 1) P 1 2.00000 -76.24642 7. CR ( 2) P 1 1.99972 -7.87530 98(g),99(g),100(g) 8. CR ( 3) P 1 1.99997 -4.96698 9. CR ( 4) P 1 1.99998 -4.97042 10. CR ( 5) P 1 1.99999 -4.96956 11. CR ( 1) F 2 1.99997 -24.53423 40(v) 12. CR ( 1) F 3 1.99997 -24.53423 40(v) 13. CR ( 1) F 4 1.99997 -24.50091 102(v),43(v) 14. CR ( 1)Cl 5 2.00000 -100.40754 15. CR ( 2)Cl 5 1.99974 -10.43130 39(v),98(v),99(v) 16. CR ( 3)Cl 5 1.99999 -7.26306 17. CR ( 4)Cl 5 1.99992 -7.27292 18. CR ( 5)Cl 5 1.99999 -7.26485 19. CR ( 1)Cl 6 2.00000 -100.39176 100(v) 20. CR ( 2)Cl 6 1.99976 -10.38259 100(v),43(v),98(v),99(v) 21. CR ( 3)Cl 6 1.99992 -7.24507 22. CR ( 4)Cl 6 1.99999 -7.23659 23. CR ( 5)Cl 6 1.99999 -7.23675 24. LP ( 1) F 2 1.98682 -1.14436 44(v),101(v),99(v),40(v) 45(v),100(v),39(v) 25. LP ( 2) F 2 1.96884 -0.46653 100(v),102(v),42(v),41(v) 26. LP ( 3) F 2 1.91435 -0.46583 99(v),101(v),39(v),40(v) 27. LP ( 1) F 3 1.98682 -1.14436 44(v),101(v),98(v),40(v) 45(v),100(v),39(v) 28. LP ( 2) F 3 1.96884 -0.46653 100(v),102(v),42(v),41(v) 29. LP ( 3) F 3 1.91435 -0.46583 98(v),101(v),39(v),40(v) 30. LP ( 1) F 4 1.98499 -1.10797 102(v),43(v),41(v),98(v) 99(v) 31. LP ( 2) F 4 1.95520 -0.44279 101(v),41(v),98(v),99(v) 39(v),43(v) 32. LP ( 3) F 4 1.94584 -0.44126 98(v),99(v),42(v) 33. LP ( 1)Cl 5 1.98785 -0.97903 39(v),98(v),99(v),45(v) 100(v),46(v) 34. LP ( 2)Cl 5 1.97445 -0.36831 100(v),102(v),41(v),43(v) 35. LP ( 3)Cl 5 1.90955 -0.36977 98(v),99(v),40(v) 36. LP ( 1)Cl 6 1.98586 -0.95695 100(v),43(v),98(v),99(v) 41(v) 37. LP ( 2)Cl 6 1.96074 -0.35127 101(v),41(v),98(v),99(v) 43(v) 38. LP ( 3)Cl 6 1.94827 -0.34988 98(v),99(v),42(v) 39. RY*( 1) P 1 0.04289 0.43387 40. RY*( 2) P 1 0.03647 0.56041 41. RY*( 3) P 1 0.01877 0.52699 42. RY*( 4) P 1 0.01850 0.57689 43. RY*( 5) P 1 0.01505 0.35025 44. RY*( 6) P 1 0.00602 0.43388 45. RY*( 7) P 1 0.00448 0.46135 46. RY*( 8) P 1 0.00134 0.50196 47. RY*( 9) P 1 0.00000 3.18091 48. RY*( 1) F 2 0.00069 1.85332 49. RY*( 2) F 2 0.00019 1.64285 50. RY*( 3) F 2 0.00009 2.10013 51. RY*( 4) F 2 0.00005 1.70643 52. RY*( 5) F 2 0.00005 1.49026 53. RY*( 6) F 2 0.00002 1.78550 54. RY*( 7) F 2 0.00001 1.73994 55. RY*( 8) F 2 0.00002 3.83728 56. RY*( 9) F 2 0.00000 1.86986 57. RY*( 10) F 2 0.00001 1.71903 58. RY*( 1) F 3 0.00069 1.85332 59. RY*( 2) F 3 0.00019 1.64285 60. RY*( 3) F 3 0.00009 2.10013 61. RY*( 4) F 3 0.00005 1.70643 62. RY*( 5) F 3 0.00005 1.49026 63. RY*( 6) F 3 0.00002 1.78550 64. RY*( 7) F 3 0.00001 1.73994 65. RY*( 8) F 3 0.00002 3.83728 66. RY*( 9) F 3 0.00000 1.86986 67. RY*( 10) F 3 0.00001 1.71903 68. RY*( 1) F 4 0.00105 1.83136 69. RY*( 2) F 4 0.00033 2.25884 70. RY*( 3) F 4 0.00023 1.43238 71. RY*( 4) F 4 0.00012 1.79378 72. RY*( 5) F 4 0.00004 2.13538 73. RY*( 6) F 4 0.00002 1.89345 74. RY*( 7) F 4 0.00002 1.95394 75. RY*( 8) F 4 0.00000 1.68295 76. RY*( 9) F 4 0.00000 2.98631 77. RY*( 10) F 4 0.00001 1.69884 78. RY*( 1)Cl 5 0.00179 0.63157 79. RY*( 2)Cl 5 0.00096 0.83323 80. RY*( 3)Cl 5 0.00037 0.86741 81. RY*( 4)Cl 5 0.00032 0.62294 82. RY*( 5)Cl 5 0.00025 0.98516 83. RY*( 6)Cl 5 0.00009 0.48171 84. RY*( 7)Cl 5 0.00006 0.53122 85. RY*( 8)Cl 5 0.00005 0.81477 86. RY*( 9)Cl 5 0.00005 0.77431 87. RY*( 10)Cl 5 0.00000 4.10079 88. RY*( 1)Cl 6 0.00117 0.69487 89. RY*( 2)Cl 6 0.00075 0.83550 90. RY*( 3)Cl 6 0.00056 0.78784 91. RY*( 4)Cl 6 0.00035 0.56545 92. RY*( 5)Cl 6 0.00032 0.57595 93. RY*( 6)Cl 6 0.00011 0.68018 94. RY*( 7)Cl 6 0.00008 0.88304 95. RY*( 8)Cl 6 0.00006 0.90362 96. RY*( 9)Cl 6 0.00003 0.78243 97. RY*( 10)Cl 6 0.00000 4.16015 98. BD*( 1) P 1 - F 2 0.20555 0.11299 99(g),102(g),100(g),40(g) 39(g),101(g),44(g),46(g) 48(g) 99. BD*( 1) P 1 - F 3 0.20555 0.11299 98(g),102(g),100(g),40(g) 39(g),101(g),44(g),46(g) 58(g) 100. BD*( 1) P 1 - F 4 0.16272 0.29944 102(g),98(g),99(g),101(g) 43(g),46(g),95(v),94(v) 101. BD*( 1) P 1 -Cl 5 0.15856 0.05583 102(g),100(g),39(g),84(g) 78(g),45(g),98(g),99(g) 82(g) 102. BD*( 1) P 1 -Cl 6 0.12765 0.19758 98(g),99(g),100(g),101(g) 90(g),95(g),88(g),94(g) 46(g) ------------------------------- Total Lewis 74.98495 ( 98.6644%) Valence non-Lewis 0.86004 ( 1.1316%) Rydberg non-Lewis 0.15501 ( 0.2040%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.008006965 -0.013868469 -0.023021886 2 9 0.017451873 0.024431623 -0.006239405 3 9 -0.029884343 -0.002897955 -0.006239405 4 9 0.002758766 -0.004778322 0.020066121 5 17 -0.003211666 0.005562769 -0.010341522 6 17 0.004878406 -0.008449646 0.025776097 ------------------------------------------------------------------- Cartesian Forces: Max 0.029884343 RMS 0.014922315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029884388 RMS 0.012748117 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.06925 0.08257 0.10401 0.11229 0.12950 Eigenvalues --- 0.18232 0.25000 0.30384 0.30384 0.45828 Eigenvalues --- 0.45828 0.45828 RFO step: Lambda=-1.40029758D-02 EMin= 6.92549914D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07818376 RMS(Int)= 0.00293720 Iteration 2 RMS(Cart)= 0.00288903 RMS(Int)= 0.00134347 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00134347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134347 ClnCor: largest displacement from symmetrization is 9.49D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08025 -0.02988 0.00000 -0.06328 -0.06299 3.01726 R2 3.08025 -0.02988 0.00000 -0.06328 -0.06299 3.01726 R3 3.08025 -0.02007 0.00000 -0.04249 -0.04249 3.03777 R4 3.85504 0.00642 0.00000 0.02021 0.02021 3.87525 R5 3.85504 0.02578 0.00000 0.08110 0.08110 3.93614 A1 2.09440 -0.00223 0.00000 -0.01891 -0.02111 2.07328 A2 1.57080 -0.00372 0.00000 -0.05705 -0.05704 1.51376 A3 2.09440 0.00112 0.00000 0.00945 0.00662 2.10101 A4 1.57080 -0.00408 0.00000 -0.00473 -0.00556 1.56523 A5 1.57080 -0.00372 0.00000 -0.05705 -0.05704 1.51376 A6 2.09440 0.00112 0.00000 0.00945 0.00662 2.10101 A7 1.57080 -0.00408 0.00000 -0.00473 -0.00556 1.56523 A8 1.57080 -0.00234 0.00000 -0.00347 -0.00331 1.56748 A9 1.57080 0.01794 0.00000 0.12701 0.12645 1.69725 A10 3.14159 -0.00780 0.00000 -0.06177 -0.06260 3.07899 A11 3.14159 -0.01351 0.00000 -0.10700 -0.10609 3.03550 D1 -2.09440 0.00223 0.00000 0.01891 0.01559 -2.07881 D2 3.14159 0.01130 0.00000 0.13575 0.13615 -3.00544 D3 2.09440 -0.00223 0.00000 -0.01891 -0.02106 2.07334 D4 -1.57080 0.00565 0.00000 0.06787 0.06808 -1.50272 D5 -2.09440 -0.00112 0.00000 -0.00945 -0.01053 -2.10492 D6 1.57080 -0.00565 0.00000 -0.06787 -0.06808 1.50272 D7 2.09440 0.00112 0.00000 0.00945 0.01053 2.10492 Item Value Threshold Converged? Maximum Force 0.029884 0.000450 NO RMS Force 0.012748 0.000300 NO Maximum Displacement 0.180497 0.001800 NO RMS Displacement 0.078707 0.001200 NO Predicted change in Energy=-7.600750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.132612 0.511158 0.024788 2 9 0 -1.917023 -0.878702 -0.023488 3 9 0 0.463248 0.495548 -0.023488 4 9 0 -1.090202 0.437703 -1.580489 5 17 0 -2.156346 2.284318 -0.090196 6 17 0 -1.059405 0.384361 2.102550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.596666 0.000000 3 F 1.596666 2.748500 0.000000 4 F 1.607517 2.200184 2.200184 0.000000 5 Cl 2.050694 3.172762 3.172762 2.601466 0.000000 6 Cl 2.082914 2.617418 2.617418 3.683555 3.101814 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 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 15 0 -0.302526 0.120917 0.000000 2 9 0 -1.058258 -0.178498 1.374250 3 9 0 -1.058258 -0.178498 -1.374250 4 9 0 -1.058258 1.539712 0.000000 5 17 0 1.504215 1.090986 0.000000 6 17 0 0.443483 -1.823821 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2554350 1.8262111 1.4144815 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 534.3798919693 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 102 RedAO= T EigKep= 3.54D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_ax+eq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.843056 0.000000 0.000000 0.537825 Ang= 65.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20862888. 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) = -1561.34644012 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0039 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 15 0.008710181 -0.015086476 -0.020227401 2 9 0.000749305 0.006468646 0.006876442 3 9 -0.005976664 0.002585406 0.006876442 4 9 -0.003295874 0.005708621 -0.004510207 5 17 0.002486095 -0.004306042 0.005915406 6 17 -0.002673042 0.004629845 0.005069319 ------------------------------------------------------------------- Cartesian Forces: Max 0.020227401 RMS 0.007709243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010543474 RMS 0.005018499 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.62D-03 DEPred=-7.60D-03 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6802D-01 Trust test= 6.08D-01 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08063 0.08195 0.10439 0.12603 0.17155 Eigenvalues --- 0.18418 0.24723 0.27133 0.31117 0.40055 Eigenvalues --- 0.45828 0.46723 RFO step: Lambda=-1.99665586D-03 EMin= 8.06257465D-02 Quartic linear search produced a step of -0.24913. Iteration 1 RMS(Cart)= 0.02844103 RMS(Int)= 0.00057059 Iteration 2 RMS(Cart)= 0.00057245 RMS(Int)= 0.00016677 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016677 ClnCor: largest displacement from symmetrization is 1.93D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01726 -0.00621 0.01569 -0.03621 -0.02044 2.99682 R2 3.01726 -0.00621 0.01569 -0.03621 -0.02044 2.99682 R3 3.03777 0.00416 0.01058 -0.01075 -0.00017 3.03760 R4 3.87525 -0.00530 -0.00503 -0.00466 -0.00970 3.86555 R5 3.93614 0.00468 -0.02020 0.04499 0.02479 3.96093 A1 2.07328 0.00190 0.00526 0.00551 0.01050 2.08378 A2 1.51376 0.00538 0.01421 0.02313 0.03725 1.55101 A3 2.10101 -0.00044 -0.00165 -0.00053 -0.00218 2.09884 A4 1.56523 0.00090 0.00139 -0.00782 -0.00646 1.55877 A5 1.51376 0.00541 0.01421 0.02300 0.03725 1.55101 A6 2.10101 -0.00044 -0.00165 -0.00053 -0.00218 2.09884 A7 1.56523 0.00095 0.00139 -0.00799 -0.00646 1.55877 A8 1.56748 -0.00305 0.00083 -0.01270 -0.01192 1.55556 A9 1.69725 -0.00921 -0.03150 -0.01670 -0.04816 1.64908 A10 3.07899 0.00628 0.01560 0.01530 0.03079 3.10978 A11 3.03550 0.01054 0.02643 0.02517 0.05165 3.08715 D1 -2.07881 -0.00087 -0.00388 -0.00106 -0.00565 -2.08445 D2 -3.00544 -0.00896 -0.03392 -0.03862 -0.07256 -3.07800 D3 2.07334 0.00189 0.00525 0.00566 0.01069 2.08403 D4 -1.50272 -0.00446 -0.01696 -0.01938 -0.03628 -1.53900 D5 -2.10492 0.00094 0.00262 0.00282 0.00535 -2.09958 D6 1.50272 0.00450 0.01696 0.01924 0.03628 1.53900 D7 2.10492 -0.00094 -0.00262 -0.00284 -0.00535 2.09958 Item Value Threshold Converged? Maximum Force 0.010543 0.000450 NO RMS Force 0.005018 0.000300 NO Maximum Displacement 0.057566 0.001800 NO RMS Displacement 0.028548 0.001200 NO Predicted change in Energy=-1.506374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.121899 0.492603 0.004254 2 9 0 -1.907597 -0.884846 -0.010970 3 9 0 0.463856 0.484313 -0.010970 4 9 0 -1.105672 0.464497 -1.602845 5 17 0 -2.144038 2.263000 -0.068195 6 17 0 -1.076993 0.414824 2.098361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.585849 0.000000 3 F 1.585849 2.738318 0.000000 4 F 1.607427 2.235593 2.235593 0.000000 5 Cl 2.045562 3.157231 3.157231 2.582240 0.000000 6 Cl 2.096032 2.613106 2.613106 3.701651 3.041103 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 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 15 0 -0.331838 0.126741 0.000000 2 9 0 -1.059099 -0.207043 1.369159 3 9 0 -1.059099 -0.207043 -1.369159 4 9 0 -1.059099 1.560238 0.000000 5 17 0 1.478075 1.079914 0.000000 6 17 0 0.496822 -1.798531 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2603764 1.8478352 1.4251190 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.6549756393 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 102 RedAO= T EigKep= 3.48D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_ax+eq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 -0.007079 Ang= -0.81 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20862888. 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) = -1561.34822497 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0039 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 15 0.001267277 -0.002194989 -0.008030613 2 9 0.001535266 0.002118976 -0.000220515 3 9 -0.002602720 -0.000270091 -0.000220515 4 9 0.000566149 -0.000980599 0.000542311 5 17 0.000077951 -0.000135015 0.002677413 6 17 -0.000843923 0.001461718 0.005251920 ------------------------------------------------------------------- Cartesian Forces: Max 0.008030613 RMS 0.002623682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005174794 RMS 0.001944535 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.78D-03 DEPred=-1.51D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1026D-01 Trust test= 1.18D+00 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07542 0.08222 0.10337 0.12819 0.13861 Eigenvalues --- 0.18301 0.24414 0.27506 0.31611 0.40000 Eigenvalues --- 0.45828 0.46810 RFO step: Lambda=-4.06181532D-04 EMin= 7.54197469D-02 Quartic linear search produced a step of 0.19854. Iteration 1 RMS(Cart)= 0.01530758 RMS(Int)= 0.00016708 Iteration 2 RMS(Cart)= 0.00015402 RMS(Int)= 0.00010663 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010663 ClnCor: largest displacement from symmetrization is 7.07D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99682 -0.00260 -0.00406 -0.01075 -0.01483 2.98199 R2 2.99682 -0.00260 -0.00406 -0.01075 -0.01483 2.98199 R3 3.03760 -0.00052 -0.00003 -0.00465 -0.00468 3.03291 R4 3.86555 -0.00025 -0.00193 0.00105 -0.00088 3.86467 R5 3.96093 0.00517 0.00492 0.02611 0.03103 3.99196 A1 2.08378 -0.00023 0.00208 -0.00440 -0.00255 2.08124 A2 1.55101 -0.00118 0.00740 -0.00565 0.00176 1.55277 A3 2.09884 0.00015 -0.00043 0.00245 0.00180 2.10063 A4 1.55877 0.00177 -0.00128 0.00575 0.00449 1.56326 A5 1.55101 -0.00118 0.00740 -0.00560 0.00176 1.55277 A6 2.09884 0.00015 -0.00043 0.00245 0.00180 2.10063 A7 1.55877 0.00176 -0.00128 0.00582 0.00449 1.56326 A8 1.55556 0.00345 -0.00237 0.01909 0.01671 1.57227 A9 1.64908 -0.00462 -0.00956 -0.01966 -0.02922 1.61987 A10 3.10978 0.00058 0.00611 0.00011 0.00625 3.11604 A11 3.08715 0.00101 0.01025 0.00059 0.01083 3.09798 D1 -2.08445 0.00015 -0.00112 0.00402 0.00266 -2.08179 D2 -3.07800 -0.00128 -0.01441 -0.00911 -0.02355 -3.10155 D3 2.08403 -0.00031 0.00212 -0.00464 -0.00270 2.08133 D4 -1.53900 -0.00064 -0.00720 -0.00453 -0.01177 -1.55077 D5 -2.09958 -0.00015 0.00106 -0.00232 -0.00135 -2.10093 D6 1.53900 0.00064 0.00720 0.00458 0.01177 1.55077 D7 2.09958 0.00015 -0.00106 0.00232 0.00135 2.10093 Item Value Threshold Converged? Maximum Force 0.005175 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.043116 0.001800 NO RMS Displacement 0.015394 0.001200 NO Predicted change in Energy=-2.543532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.119326 0.488146 -0.005670 2 9 0 -1.899360 -0.883529 -0.017442 3 9 0 0.458597 0.477838 -0.017442 4 9 0 -1.102560 0.459107 -1.610267 5 17 0 -2.141682 2.258918 -0.045379 6 17 0 -1.088012 0.433908 2.105854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.578001 0.000000 3 F 1.578001 2.722735 0.000000 4 F 1.604948 2.230393 2.230393 0.000000 5 Cl 2.045097 3.151901 3.151901 2.601532 0.000000 6 Cl 2.112452 2.627226 2.627226 3.716235 3.011426 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 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 15 0 -0.342850 0.135647 0.000000 2 9 0 -1.067294 -0.198937 1.361368 3 9 0 -1.067294 -0.198937 -1.361368 4 9 0 -1.067294 1.567792 0.000000 5 17 0 1.483414 1.056071 0.000000 6 17 0 0.514214 -1.795128 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2460139 1.8646620 1.4227983 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.7962374621 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 102 RedAO= T EigKep= 3.43D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_ax+eq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000882 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20862888. 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) = -1561.34842408 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0039 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 15 -0.001417697 0.002455524 -0.002007557 2 9 -0.000429225 -0.001928872 0.000771790 3 9 0.001885064 -0.000592716 0.000771790 4 9 -0.000532095 0.000921615 -0.000260811 5 17 -0.000019726 0.000034167 -0.001224615 6 17 0.000513679 -0.000889718 0.001949403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455524 RMS 0.001261129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002443790 RMS 0.001115076 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.99D-04 DEPred=-2.54D-04 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 8.4853D-01 1.8060D-01 Trust test= 7.83D-01 RLast= 6.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06970 0.08217 0.09941 0.12906 0.13557 Eigenvalues --- 0.18224 0.22498 0.31069 0.34911 0.45705 Eigenvalues --- 0.45828 0.47143 RFO step: Lambda=-5.71196934D-05 EMin= 6.97038747D-02 Quartic linear search produced a step of -0.17754. Iteration 1 RMS(Cart)= 0.00467697 RMS(Int)= 0.00001269 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000969 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000969 ClnCor: largest displacement from symmetrization is 1.27D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98199 0.00188 0.00263 -0.00008 0.00255 2.98454 R2 2.98199 0.00188 0.00263 -0.00008 0.00255 2.98454 R3 3.03291 0.00024 0.00083 -0.00064 0.00019 3.03310 R4 3.86467 0.00006 0.00016 -0.00007 0.00009 3.86476 R5 3.99196 0.00198 -0.00551 0.01339 0.00788 3.99984 A1 2.08124 -0.00042 0.00045 -0.00418 -0.00374 2.07750 A2 1.55277 0.00114 -0.00031 0.00412 0.00382 1.55659 A3 2.10063 0.00021 -0.00032 0.00220 0.00191 2.10254 A4 1.56326 -0.00124 -0.00080 -0.00310 -0.00390 1.55936 A5 1.55277 0.00114 -0.00031 0.00413 0.00382 1.55659 A6 2.10063 0.00021 -0.00032 0.00220 0.00191 2.10254 A7 1.56326 -0.00124 -0.00080 -0.00309 -0.00390 1.55936 A8 1.57227 -0.00226 -0.00297 -0.00267 -0.00563 1.56664 A9 1.61987 0.00244 0.00519 0.00046 0.00564 1.62551 A10 3.11604 -0.00010 -0.00111 0.00102 -0.00009 3.11595 A11 3.09798 -0.00015 -0.00192 0.00197 0.00004 3.09803 D1 -2.08179 0.00049 -0.00047 0.00444 0.00395 -2.07784 D2 -3.10155 0.00002 0.00418 -0.00638 -0.00219 -3.10374 D3 2.08133 -0.00039 0.00048 -0.00410 -0.00361 2.07772 D4 -1.55077 0.00001 0.00209 -0.00319 -0.00110 -1.55187 D5 -2.10093 -0.00020 0.00024 -0.00205 -0.00181 -2.10273 D6 1.55077 -0.00001 -0.00209 0.00319 0.00110 1.55187 D7 2.10093 0.00020 -0.00024 0.00205 0.00181 2.10273 Item Value Threshold Converged? Maximum Force 0.002444 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.012971 0.001800 NO RMS Displacement 0.004677 0.001200 NO Predicted change in Energy=-3.825904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.120006 0.489325 -0.006610 2 9 0 -1.898116 -0.885021 -0.014500 3 9 0 0.459267 0.476015 -0.014500 4 9 0 -1.105436 0.464088 -1.611392 5 17 0 -2.142324 2.260031 -0.052243 6 17 0 -1.085727 0.429952 2.108902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.579349 0.000000 3 F 1.579349 2.722071 0.000000 4 F 1.605047 2.235733 2.235733 0.000000 5 Cl 2.045144 3.154745 3.154745 2.594512 0.000000 6 Cl 2.116623 2.626398 2.626398 3.720503 3.022604 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 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 15 0 -0.342005 0.135765 0.000000 2 9 0 -1.066733 -0.205842 1.361036 3 9 0 -1.066733 -0.205842 -1.361036 4 9 0 -1.066733 1.567878 0.000000 5 17 0 1.478931 1.066789 0.000000 6 17 0 0.517061 -1.798684 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2503315 1.8559646 1.4191743 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.3453607685 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 102 RedAO= T EigKep= 3.44D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_ax+eq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001546 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=20862888. 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) = -1561.34846954 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0039 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 15 -0.000850150 0.001472503 -0.000812270 2 9 0.000042075 -0.000840034 -0.000131699 3 9 0.000706453 -0.000456455 -0.000131699 4 9 0.000055405 -0.000095963 0.000242270 5 17 0.000001040 -0.000001801 -0.000071234 6 17 0.000045178 -0.000078250 0.000904631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472503 RMS 0.000572660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907072 RMS 0.000325563 Search for a local minimum. Step number 5 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.55D-05 DEPred=-3.83D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.4853D-01 4.8558D-02 Trust test= 1.19D+00 RLast= 1.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06557 0.08204 0.08689 0.12894 0.14304 Eigenvalues --- 0.18222 0.20476 0.31084 0.39689 0.40287 Eigenvalues --- 0.45828 0.47776 RFO step: Lambda=-1.03318757D-05 EMin= 6.55678641D-02 Quartic linear search produced a step of 0.23391. Iteration 1 RMS(Cart)= 0.00206925 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 ClnCor: largest displacement from symmetrization is 1.56D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98454 0.00071 0.00060 0.00086 0.00146 2.98600 R2 2.98454 0.00071 0.00060 0.00086 0.00146 2.98600 R3 3.03310 -0.00024 0.00004 -0.00076 -0.00072 3.03238 R4 3.86476 0.00000 0.00002 -0.00033 -0.00031 3.86445 R5 3.99984 0.00091 0.00184 0.00445 0.00629 4.00613 A1 2.07750 -0.00034 -0.00087 -0.00358 -0.00445 2.07304 A2 1.55659 -0.00010 0.00089 -0.00053 0.00036 1.55695 A3 2.10254 0.00017 0.00045 0.00179 0.00223 2.10477 A4 1.55936 0.00001 -0.00091 0.00063 -0.00029 1.55907 A5 1.55659 -0.00010 0.00089 -0.00054 0.00036 1.55695 A6 2.10254 0.00017 0.00045 0.00179 0.00223 2.10477 A7 1.55936 0.00001 -0.00091 0.00061 -0.00029 1.55907 A8 1.56664 0.00008 -0.00132 0.00087 -0.00044 1.56619 A9 1.62551 0.00009 0.00132 -0.00119 0.00012 1.62563 A10 3.11595 -0.00009 -0.00002 0.00010 0.00007 3.11602 A11 3.09803 -0.00015 0.00001 0.00032 0.00033 3.09836 D1 -2.07784 0.00033 0.00092 0.00355 0.00447 -2.07337 D2 -3.10374 0.00015 -0.00051 0.00027 -0.00024 -3.10398 D3 2.07772 -0.00034 -0.00085 -0.00360 -0.00444 2.07328 D4 -1.55187 0.00007 -0.00026 0.00013 -0.00012 -1.55199 D5 -2.10273 -0.00017 -0.00042 -0.00180 -0.00222 -2.10495 D6 1.55187 -0.00008 0.00026 -0.00014 0.00012 1.55199 D7 2.10273 0.00017 0.00042 0.00180 0.00222 2.10495 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.004955 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-6.825921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.120560 0.490284 -0.007310 2 9 0 -1.895986 -0.886467 -0.014909 3 9 0 0.459454 0.473447 -0.014909 4 9 0 -1.106319 0.465617 -1.611725 5 17 0 -2.142795 2.260847 -0.053020 6 17 0 -1.086137 0.430662 2.111524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.580122 0.000000 3 F 1.580122 2.719828 0.000000 4 F 1.604668 2.236410 2.236410 0.000000 5 Cl 2.044981 3.157206 3.157206 2.593587 0.000000 6 Cl 2.119953 2.629144 2.629144 3.723468 3.025120 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 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 15 0 -0.341904 0.136170 0.000000 2 9 0 -1.068869 -0.208711 1.359914 3 9 0 -1.068869 -0.208711 -1.359914 4 9 0 -1.068869 1.566722 0.000000 5 17 0 1.476901 1.070992 0.000000 6 17 0 0.522395 -1.799595 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2491826 1.8538964 1.4165868 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.0654332749 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 102 RedAO= T EigKep= 3.44D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_ax+eq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001116 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=20862888. 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) = -1561.34847810 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0039 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 15 -0.000304071 0.000526666 -0.000055678 2 9 0.000199975 -0.000196184 -0.000047269 3 9 0.000069913 -0.000271275 -0.000047269 4 9 0.000048921 -0.000084733 0.000106094 5 17 0.000007146 -0.000012377 0.000086675 6 17 -0.000021883 0.000037902 -0.000042554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526666 RMS 0.000177425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204668 RMS 0.000106911 Search for a local minimum. Step number 6 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.55D-06 DEPred=-6.83D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4853D-01 3.3502D-02 Trust test= 1.25D+00 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.04766 0.08027 0.08198 0.12894 0.14579 Eigenvalues --- 0.18210 0.22755 0.31160 0.37719 0.43240 Eigenvalues --- 0.45828 0.47844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.81710177D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33201 -0.33201 Iteration 1 RMS(Cart)= 0.00133125 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 4.26D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98600 0.00007 0.00049 -0.00010 0.00038 2.98638 R2 2.98600 0.00007 0.00049 -0.00010 0.00038 2.98638 R3 3.03238 -0.00010 -0.00024 -0.00015 -0.00039 3.03200 R4 3.86445 -0.00002 -0.00010 -0.00009 -0.00019 3.86427 R5 4.00613 -0.00004 0.00209 -0.00047 0.00162 4.00775 A1 2.07304 -0.00020 -0.00148 -0.00185 -0.00332 2.06972 A2 1.55695 -0.00009 0.00012 0.00009 0.00021 1.55716 A3 2.10477 0.00010 0.00074 0.00094 0.00168 2.10645 A4 1.55907 0.00006 -0.00010 -0.00008 -0.00018 1.55888 A5 1.55695 -0.00009 0.00012 0.00009 0.00021 1.55716 A6 2.10477 0.00010 0.00074 0.00094 0.00168 2.10645 A7 1.55907 0.00006 -0.00010 -0.00009 -0.00018 1.55888 A8 1.56619 0.00018 -0.00015 0.00057 0.00042 1.56662 A9 1.62563 -0.00014 0.00004 -0.00066 -0.00062 1.62502 A10 3.11602 -0.00002 0.00002 0.00001 0.00003 3.11604 A11 3.09836 -0.00003 0.00011 0.00009 0.00021 3.09856 D1 -2.07337 0.00020 0.00148 0.00185 0.00333 -2.07003 D2 -3.10398 -0.00001 -0.00008 -0.00085 -0.00093 -3.10491 D3 2.07328 -0.00020 -0.00147 -0.00184 -0.00332 2.06996 D4 -1.55199 0.00000 -0.00004 -0.00043 -0.00047 -1.55245 D5 -2.10495 -0.00010 -0.00074 -0.00092 -0.00166 -2.10661 D6 1.55199 0.00000 0.00004 0.00042 0.00047 1.55245 D7 2.10495 0.00010 0.00074 0.00092 0.00166 2.10661 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.003762 0.001800 NO RMS Displacement 0.001331 0.001200 NO Predicted change in Energy=-1.412853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.120930 0.490925 -0.007757 2 9 0 -1.894164 -0.887292 -0.015003 3 9 0 0.459258 0.471456 -0.015003 4 9 0 -1.106703 0.466282 -1.611969 5 17 0 -2.143125 2.261419 -0.052565 6 17 0 -1.086679 0.431600 2.111947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.580324 0.000000 3 F 1.580324 2.717497 0.000000 4 F 1.604464 2.236640 2.236640 0.000000 5 Cl 2.044881 3.158761 3.158761 2.593921 0.000000 6 Cl 2.120811 2.629719 2.629719 3.724132 3.024802 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 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 15 0 -0.341837 0.136440 0.000000 2 9 0 -1.070368 -0.210649 1.358748 3 9 0 -1.070368 -0.210649 -1.358748 4 9 0 -1.070368 1.565966 0.000000 5 17 0 1.476192 1.072552 0.000000 6 17 0 0.525425 -1.798941 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2482645 1.8545126 1.4156267 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.0052108418 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 102 RedAO= T EigKep= 3.43D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_ax+eq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000608 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=20862888. 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) = -1561.34847993 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0039 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 15 -0.000011891 0.000020596 0.000283316 2 9 0.000153108 0.000014189 -0.000058163 3 9 -0.000088842 -0.000125501 -0.000058163 4 9 -0.000016273 0.000028186 0.000049350 5 17 0.000004304 -0.000007454 0.000005836 6 17 -0.000040406 0.000069986 -0.000222174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283316 RMS 0.000103918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224672 RMS 0.000078574 Search for a local minimum. Step number 7 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.83D-06 DEPred=-1.41D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.03D-03 DXNew= 8.4853D-01 2.1102D-02 Trust test= 1.30D+00 RLast= 7.03D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.03014 0.08183 0.08362 0.12896 0.14241 Eigenvalues --- 0.18199 0.23032 0.31058 0.38120 0.45828 Eigenvalues --- 0.46838 0.48841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.69203400D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40696 -0.40081 -0.00615 Iteration 1 RMS(Cart)= 0.00136021 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 1.20D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98638 -0.00009 0.00016 -0.00003 0.00013 2.98651 R2 2.98638 -0.00009 0.00016 -0.00003 0.00013 2.98651 R3 3.03200 -0.00005 -0.00016 -0.00010 -0.00026 3.03174 R4 3.86427 -0.00001 -0.00008 -0.00003 -0.00011 3.86415 R5 4.00775 -0.00022 0.00070 -0.00065 0.00004 4.00780 A1 2.06972 -0.00009 -0.00138 -0.00125 -0.00263 2.06709 A2 1.55716 -0.00002 0.00009 -0.00001 0.00008 1.55723 A3 2.10645 0.00005 0.00070 0.00061 0.00131 2.10776 A4 1.55888 0.00007 -0.00008 0.00064 0.00056 1.55945 A5 1.55716 -0.00002 0.00009 -0.00001 0.00008 1.55723 A6 2.10645 0.00005 0.00070 0.00061 0.00131 2.10776 A7 1.55888 0.00007 -0.00008 0.00064 0.00056 1.55945 A8 1.56662 0.00000 0.00017 -0.00082 -0.00065 1.56597 A9 1.62502 -0.00011 -0.00025 -0.00045 -0.00070 1.62431 A10 3.11604 0.00006 0.00001 0.00062 0.00064 3.11668 A11 3.09856 0.00010 0.00009 0.00111 0.00120 3.09976 D1 -2.07003 0.00009 0.00138 0.00125 0.00264 -2.06740 D2 -3.10491 0.00005 -0.00038 0.00102 0.00064 -3.10427 D3 2.06996 -0.00010 -0.00138 -0.00128 -0.00266 2.06730 D4 -1.55245 0.00002 -0.00019 0.00051 0.00032 -1.55213 D5 -2.10661 -0.00005 -0.00069 -0.00064 -0.00133 -2.10794 D6 1.55245 -0.00002 0.00019 -0.00051 -0.00032 1.55213 D7 2.10661 0.00005 0.00069 0.00064 0.00133 2.10794 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.003600 0.001800 NO RMS Displacement 0.001360 0.001200 NO Predicted change in Energy=-6.681808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.121030 0.491098 -0.007668 2 9 0 -1.892485 -0.888195 -0.015352 3 9 0 0.459200 0.469551 -0.015352 4 9 0 -1.107388 0.467469 -1.611762 5 17 0 -2.143197 2.261544 -0.052318 6 17 0 -1.087442 0.432922 2.112103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.580396 0.000000 3 F 1.580396 2.715492 0.000000 4 F 1.604326 2.236678 2.236678 0.000000 5 Cl 2.044822 3.159917 3.159917 2.592966 0.000000 6 Cl 2.120835 2.630496 2.630496 3.724079 3.023771 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 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 15 0 -0.342037 0.135843 0.000000 2 9 0 -1.071823 -0.212854 1.357746 3 9 0 -1.071823 -0.212854 -1.357746 4 9 0 -1.071823 1.564575 0.000000 5 17 0 1.474465 1.074788 0.000000 6 17 0 0.529638 -1.797580 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2478157 1.8555235 1.4152168 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.0093041072 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 102 RedAO= T EigKep= 3.43D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_ax+eq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000880 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=20862888. 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) = -1561.34848079 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0039 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 15 0.000103785 -0.000179761 0.000289370 2 9 0.000128078 0.000116396 0.000019399 3 9 -0.000164840 -0.000052721 0.000019399 4 9 -0.000009491 0.000016438 -0.000070077 5 17 -0.000048005 0.000083147 0.000008343 6 17 -0.000009527 0.000016501 -0.000266434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289370 RMS 0.000123240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266902 RMS 0.000080368 Search for a local minimum. Step number 8 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.60D-07 DEPred=-6.68D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.66D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.02185 0.07540 0.08175 0.12896 0.15411 Eigenvalues --- 0.18191 0.20432 0.32053 0.38994 0.45618 Eigenvalues --- 0.45828 0.55453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.79783938D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53347 -0.16273 -0.65899 0.28824 Iteration 1 RMS(Cart)= 0.00096023 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 1.55D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98651 -0.00016 -0.00021 -0.00007 -0.00028 2.98623 R2 2.98651 -0.00016 -0.00021 -0.00007 -0.00028 2.98623 R3 3.03174 0.00007 -0.00008 0.00021 0.00013 3.03187 R4 3.86415 0.00010 -0.00004 0.00049 0.00045 3.86460 R5 4.00780 -0.00027 -0.00119 -0.00030 -0.00149 4.00631 A1 2.06709 -0.00004 -0.00135 -0.00050 -0.00186 2.06523 A2 1.55723 0.00002 0.00001 0.00009 0.00011 1.55734 A3 2.10776 0.00002 0.00068 0.00025 0.00092 2.10868 A4 1.55945 0.00000 0.00032 -0.00004 0.00027 1.55972 A5 1.55723 0.00002 0.00001 0.00009 0.00011 1.55734 A6 2.10776 0.00002 0.00068 0.00025 0.00092 2.10868 A7 1.55945 0.00000 0.00032 -0.00004 0.00027 1.55972 A8 1.56597 -0.00001 -0.00006 -0.00037 -0.00043 1.56553 A9 1.62431 -0.00002 -0.00064 0.00025 -0.00039 1.62392 A10 3.11668 0.00001 0.00033 0.00005 0.00038 3.11706 A11 3.09976 0.00003 0.00062 0.00011 0.00073 3.10049 D1 -2.06740 0.00004 0.00135 0.00051 0.00186 -2.06553 D2 -3.10427 -0.00002 0.00007 0.00023 0.00029 -3.10397 D3 2.06730 -0.00004 -0.00137 -0.00050 -0.00187 2.06544 D4 -1.55213 -0.00001 0.00003 0.00011 0.00015 -1.55199 D5 -2.10794 -0.00002 -0.00068 -0.00025 -0.00093 -2.10888 D6 1.55213 0.00001 -0.00003 -0.00011 -0.00015 1.55199 D7 2.10794 0.00002 0.00068 0.00025 0.00093 2.10888 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.002601 0.001800 NO RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-3.317074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.121080 0.491185 -0.007476 2 9 0 -1.891183 -0.888692 -0.015342 3 9 0 0.458980 0.468175 -0.015342 4 9 0 -1.107808 0.468198 -1.611653 5 17 0 -2.143366 2.261836 -0.052068 6 17 0 -1.087885 0.433688 2.111532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.580247 0.000000 3 F 1.580247 2.713734 0.000000 4 F 1.604396 2.236746 2.236746 0.000000 5 Cl 2.045058 3.160819 3.160819 2.592648 0.000000 6 Cl 2.120047 2.630127 2.630127 3.723397 3.022801 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 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 15 0 -0.342112 0.135297 0.000000 2 9 0 -1.072691 -0.214484 1.356867 3 9 0 -1.072691 -0.214484 -1.356867 4 9 0 -1.072691 1.563702 0.000000 5 17 0 1.473692 1.076104 0.000000 6 17 0 0.531857 -1.796225 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2476288 1.8568241 1.4151802 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.0589701640 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 102 RedAO= T EigKep= 3.43D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_ax+eq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000519 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=20862888. 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) = -1561.34848132 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0039 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 15 0.000092638 -0.000160454 0.000108884 2 9 0.000025808 0.000053432 0.000004379 3 9 -0.000059178 0.000004365 0.000004379 4 9 -0.000014178 0.000024556 -0.000048357 5 17 -0.000041713 0.000072249 -0.000015608 6 17 -0.000003378 0.000005851 -0.000053679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160454 RMS 0.000060799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083739 RMS 0.000031235 Search for a local minimum. Step number 9 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.28D-07 DEPred=-3.32D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 4.21D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.02219 0.07484 0.08169 0.12896 0.15904 Eigenvalues --- 0.17819 0.18190 0.32777 0.38821 0.40797 Eigenvalues --- 0.45828 0.50256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.40326367D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51782 -0.62451 -0.15438 0.35395 -0.09289 Iteration 1 RMS(Cart)= 0.00023903 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 8.22D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98623 -0.00006 -0.00012 -0.00005 -0.00017 2.98606 R2 2.98623 -0.00006 -0.00012 -0.00005 -0.00017 2.98606 R3 3.03187 0.00005 0.00013 0.00003 0.00016 3.03203 R4 3.86460 0.00008 0.00026 0.00021 0.00047 3.86507 R5 4.00631 -0.00005 -0.00061 0.00011 -0.00050 4.00581 A1 2.06523 0.00000 -0.00023 -0.00003 -0.00026 2.06497 A2 1.55734 0.00002 0.00003 0.00003 0.00005 1.55739 A3 2.10868 0.00000 0.00011 0.00002 0.00013 2.10881 A4 1.55972 0.00000 0.00010 0.00004 0.00014 1.55986 A5 1.55734 0.00002 0.00003 0.00003 0.00005 1.55739 A6 2.10868 0.00000 0.00011 0.00002 0.00013 2.10881 A7 1.55972 0.00000 0.00010 0.00004 0.00014 1.55986 A8 1.56553 -0.00004 -0.00031 -0.00001 -0.00031 1.56522 A9 1.62392 0.00001 0.00005 -0.00012 -0.00008 1.62385 A10 3.11706 0.00002 0.00013 0.00007 0.00019 3.11725 A11 3.10049 0.00003 0.00023 0.00011 0.00034 3.10083 D1 -2.06553 0.00000 0.00023 0.00004 0.00026 -2.06527 D2 -3.10397 0.00000 0.00030 -0.00005 0.00025 -3.10372 D3 2.06544 0.00000 -0.00023 -0.00004 -0.00027 2.06517 D4 -1.55199 0.00000 0.00015 -0.00003 0.00013 -1.55186 D5 -2.10888 0.00000 -0.00011 -0.00002 -0.00013 -2.10901 D6 1.55199 0.00000 -0.00015 0.00003 -0.00013 1.55186 D7 2.10888 0.00000 0.00011 0.00002 0.00013 2.10901 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-4.834947D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5802 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5802 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6044 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0451 -DE/DX = 0.0001 ! ! R5 R(1,6) 2.12 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.3289 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.229 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.8185 -DE/DX = 0.0 ! ! A4 A(2,1,6) 89.3654 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.229 -DE/DX = 0.0 ! ! A6 A(3,1,5) 120.8185 -DE/DX = 0.0 ! ! A7 A(3,1,6) 89.3654 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.6985 -DE/DX = 0.0 ! ! A9 A(5,1,6) 93.044 -DE/DX = 0.0 ! ! A10 L(4,1,6,2,-1) 178.5944 -DE/DX = 0.0 ! ! A11 L(4,1,6,2,-2) 177.645 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.3463 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -177.8446 -DE/DX = 0.0 ! ! D3 D(2,1,6,3) 118.3407 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -88.9223 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -120.8296 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) 88.9223 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 120.8296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.121080 0.491185 -0.007476 2 9 0 -1.891183 -0.888692 -0.015342 3 9 0 0.458980 0.468175 -0.015342 4 9 0 -1.107808 0.468198 -1.611653 5 17 0 -2.143366 2.261836 -0.052068 6 17 0 -1.087885 0.433688 2.111532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.580247 0.000000 3 F 1.580247 2.713734 0.000000 4 F 1.604396 2.236746 2.236746 0.000000 5 Cl 2.045058 3.160819 3.160819 2.592648 0.000000 6 Cl 2.120047 2.630127 2.630127 3.723397 3.022801 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 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 15 0 -0.342112 0.135297 0.000000 2 9 0 -1.072691 -0.214484 1.356867 3 9 0 -1.072691 -0.214484 -1.356867 4 9 0 -1.072691 1.563702 0.000000 5 17 0 1.473692 1.076104 0.000000 6 17 0 0.531857 -1.796225 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2476288 1.8568241 1.4151802 ********************************************************************** 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') (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') (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 -- -101.59612-101.55576 -77.37356 -24.77318 -24.77318 Alpha occ. eigenvalues -- -24.73129 -9.51575 -9.47551 -7.27936 -7.27033 Alpha occ. eigenvalues -- -7.26864 -7.23861 -7.22958 -7.22952 -6.80967 Alpha occ. eigenvalues -- -4.97493 -4.97409 -4.97182 -1.30410 -1.26715 Alpha occ. eigenvalues -- -1.22172 -0.90989 -0.84564 -0.69700 -0.60080 Alpha occ. eigenvalues -- -0.57528 -0.56811 -0.51997 -0.50166 -0.49269 Alpha occ. eigenvalues -- -0.47521 -0.45514 -0.43305 -0.39593 -0.38503 Alpha occ. eigenvalues -- -0.37193 -0.33651 -0.32800 Alpha virt. eigenvalues -- -0.09662 0.01076 0.03350 0.09551 0.22640 Alpha virt. eigenvalues -- 0.25354 0.27888 0.30088 0.35740 0.40215 Alpha virt. eigenvalues -- 0.41849 0.44492 0.45356 0.48036 0.49529 Alpha virt. eigenvalues -- 0.52151 0.52965 0.55375 0.64137 0.70063 Alpha virt. eigenvalues -- 0.76583 0.81783 0.83582 0.84895 0.85385 Alpha virt. eigenvalues -- 0.88695 0.89377 0.90222 0.91067 1.10761 Alpha virt. eigenvalues -- 1.10801 1.14304 1.14849 1.16513 1.21607 Alpha virt. eigenvalues -- 1.25682 1.28785 1.35929 1.42023 1.44765 Alpha virt. eigenvalues -- 1.57236 1.70049 1.73946 1.74770 1.75608 Alpha virt. eigenvalues -- 1.76359 1.78516 1.82891 1.83332 1.90072 Alpha virt. eigenvalues -- 1.97097 2.00018 2.01421 2.02251 2.15254 Alpha virt. eigenvalues -- 2.59832 2.79157 2.84958 3.43290 4.08718 Alpha virt. eigenvalues -- 4.18623 4.21912 4.44237 4.65982 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59612-101.55576 -77.37356 -24.77318 -24.77318 1 1 P 1S 0.00000 0.00000 0.99626 0.00000 0.00002 2 2S -0.00001 -0.00001 0.01418 0.00000 -0.00001 3 2PX -0.00001 -0.00001 -0.00002 0.00000 0.00007 4 2PY 0.00000 0.00001 0.00001 0.00000 0.00004 5 2PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 6 3S 0.00006 -0.00001 -0.02684 0.00000 0.00030 7 3PX 0.00009 0.00006 0.00001 0.00000 -0.00027 8 3PY 0.00001 -0.00006 -0.00003 0.00000 -0.00022 9 3PZ 0.00000 0.00000 0.00000 0.00105 0.00000 10 4S -0.00016 -0.00019 0.00326 0.00000 -0.00291 11 4PX -0.00005 -0.00001 0.00048 0.00000 0.00041 12 4PY -0.00011 0.00009 -0.00044 0.00000 0.00041 13 4PZ 0.00000 0.00000 0.00000 -0.00131 0.00000 14 5XX 0.00003 0.00001 0.00943 0.00000 0.00021 15 5YY -0.00002 0.00008 0.00942 0.00000 0.00003 16 5ZZ -0.00001 -0.00003 0.00949 0.00000 0.00071 17 5XY 0.00005 -0.00004 0.00003 0.00000 0.00008 18 5XZ 0.00000 0.00000 0.00000 -0.00061 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00024 0.00000 20 2 F 1S 0.00001 -0.00001 0.00000 0.70210 0.70206 21 2S 0.00003 -0.00005 -0.00002 0.01368 0.01342 22 2PX 0.00001 -0.00001 -0.00003 0.00021 0.00024 23 2PY 0.00000 0.00000 -0.00003 0.00010 0.00012 24 2PZ 0.00000 0.00001 0.00010 -0.00044 -0.00040 25 3S -0.00008 0.00016 0.00040 0.01140 0.01233 26 3PX -0.00002 0.00000 0.00004 -0.00012 -0.00014 27 3PY 0.00000 0.00002 0.00009 -0.00004 -0.00007 28 3PZ 0.00001 -0.00004 -0.00025 0.00046 0.00003 29 4XX 0.00002 -0.00005 -0.00003 -0.00591 -0.00608 30 4YY 0.00003 -0.00005 0.00003 -0.00587 -0.00603 31 4ZZ 0.00003 -0.00004 -0.00017 -0.00615 -0.00617 32 4XY -0.00001 0.00000 -0.00004 -0.00003 -0.00004 33 4XZ 0.00000 -0.00001 0.00015 0.00017 0.00013 34 4YZ 0.00000 0.00000 0.00007 0.00008 0.00006 35 3 F 1S 0.00001 -0.00001 0.00000 -0.70210 0.70206 36 2S 0.00003 -0.00005 -0.00002 -0.01368 0.01342 37 2PX 0.00001 -0.00001 -0.00003 -0.00021 0.00024 38 2PY 0.00000 0.00000 -0.00003 -0.00010 0.00012 39 2PZ 0.00000 -0.00001 -0.00010 -0.00044 0.00040 40 3S -0.00008 0.00016 0.00040 -0.01140 0.01233 41 3PX -0.00002 0.00000 0.00004 0.00012 -0.00014 42 3PY 0.00000 0.00002 0.00009 0.00004 -0.00007 43 3PZ -0.00001 0.00004 0.00025 0.00046 -0.00003 44 4XX 0.00002 -0.00005 -0.00003 0.00591 -0.00608 45 4YY 0.00003 -0.00005 0.00003 0.00587 -0.00603 46 4ZZ 0.00003 -0.00004 -0.00017 0.00615 -0.00617 47 4XY -0.00001 0.00000 -0.00004 0.00003 -0.00004 48 4XZ 0.00000 0.00001 -0.00015 0.00017 -0.00013 49 4YZ 0.00000 0.00000 -0.00007 0.00008 -0.00006 50 4 F 1S -0.00002 0.00000 -0.00003 0.00000 -0.00002 51 2S -0.00008 0.00000 -0.00019 0.00000 -0.00026 52 2PX -0.00001 0.00000 -0.00004 0.00000 0.00000 53 2PY 0.00001 0.00000 0.00008 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00025 0.00001 0.00102 0.00000 0.00117 56 3PX 0.00001 0.00000 0.00012 0.00000 0.00005 57 3PY -0.00005 -0.00001 -0.00029 0.00000 -0.00004 58 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 59 4XX -0.00007 0.00000 -0.00013 0.00000 -0.00017 60 4YY -0.00006 -0.00001 -0.00030 0.00000 -0.00032 61 4ZZ -0.00008 0.00000 -0.00009 0.00000 -0.00029 62 4XY -0.00001 0.00001 0.00013 0.00000 -0.00003 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 65 5 Cl 1S 0.99600 0.00002 0.00000 0.00000 0.00000 66 2S 0.01517 0.00000 0.00000 0.00000 -0.00002 67 2PX -0.00004 0.00000 0.00001 0.00000 0.00001 68 2PY -0.00002 0.00000 0.00000 0.00000 0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 3S -0.02104 0.00003 0.00009 0.00000 -0.00012 71 3PX 0.00005 0.00001 -0.00016 0.00000 -0.00005 72 3PY 0.00003 0.00001 -0.00008 0.00000 -0.00002 73 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 74 4S 0.00169 -0.00003 -0.00021 0.00000 0.00055 75 4PX -0.00007 -0.00001 -0.00012 0.00000 -0.00028 76 4PY -0.00004 0.00002 0.00002 0.00000 -0.00017 77 4PZ 0.00000 0.00000 0.00000 0.00034 0.00000 78 5XX 0.00754 0.00000 0.00009 0.00000 0.00004 79 5YY 0.00755 -0.00002 0.00000 0.00000 -0.00002 80 5ZZ 0.00755 0.00000 -0.00001 0.00000 -0.00004 81 5XY -0.00001 0.00000 0.00004 0.00000 0.00005 82 5XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 83 5YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 84 6 Cl 1S -0.00002 0.99600 0.00000 0.00000 0.00000 85 2S 0.00000 0.01517 0.00002 0.00000 0.00000 86 2PX 0.00000 -0.00002 0.00001 0.00000 0.00000 87 2PY 0.00000 0.00004 -0.00002 0.00000 -0.00001 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00003 -0.02105 0.00004 0.00000 -0.00005 90 3PX 0.00000 0.00002 -0.00009 0.00000 -0.00003 91 3PY -0.00001 -0.00005 0.00018 0.00000 0.00006 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S -0.00007 0.00170 -0.00056 0.00000 0.00057 94 4PX -0.00001 -0.00003 0.00003 0.00000 -0.00013 95 4PY -0.00003 0.00008 -0.00012 0.00000 0.00021 96 4PZ 0.00000 0.00000 0.00000 0.00004 0.00000 97 5XX 0.00000 0.00755 0.00008 0.00000 0.00001 98 5YY -0.00002 0.00754 0.00016 0.00000 0.00005 99 5ZZ 0.00000 0.00755 0.00004 0.00000 -0.00001 100 5XY -0.00001 0.00001 -0.00007 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00005 0.00000 102 5YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -24.73129 -9.51575 -9.47551 -7.27936 -7.27033 1 1 P 1S 0.00000 -0.00003 -0.00002 0.00002 0.00000 2 2S -0.00007 -0.00025 -0.00011 -0.00017 0.00000 3 2PX 0.00007 0.00018 0.00005 -0.00033 0.00000 4 2PY -0.00013 0.00005 -0.00010 -0.00018 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00008 6 3S -0.00040 -0.00122 -0.00052 -0.00152 0.00000 7 3PX -0.00031 -0.00084 -0.00010 0.00104 0.00000 8 3PY 0.00057 -0.00014 0.00011 0.00056 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00030 10 4S -0.00021 0.00933 0.00507 -0.00410 0.00000 11 4PX 0.00091 0.00370 0.00184 -0.00136 0.00000 12 4PY -0.00195 0.00192 -0.00481 -0.00066 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00305 14 5XX 0.00021 -0.00056 -0.00029 0.00169 0.00000 15 5YY 0.00062 -0.00037 -0.00074 0.00085 0.00000 16 5ZZ 0.00006 0.00030 -0.00014 -0.00035 0.00000 17 5XY -0.00037 -0.00029 0.00024 0.00096 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00029 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 20 2 F 1S -0.00004 0.00015 0.00002 -0.00003 0.00015 21 2S -0.00002 0.00088 0.00005 -0.00025 0.00081 22 2PX 0.00001 0.00013 -0.00004 0.00002 -0.00002 23 2PY -0.00001 0.00006 0.00004 0.00002 -0.00001 24 2PZ -0.00001 0.00000 0.00000 0.00001 0.00003 25 3S 0.00020 -0.00305 -0.00056 0.00100 -0.00294 26 3PX -0.00003 -0.00072 0.00011 0.00019 -0.00006 27 3PY 0.00004 -0.00040 -0.00011 0.00005 -0.00003 28 3PZ 0.00004 0.00029 0.00003 -0.00032 0.00002 29 4XX -0.00001 0.00053 0.00003 -0.00006 0.00058 30 4YY -0.00014 0.00056 0.00014 -0.00005 0.00052 31 4ZZ -0.00007 0.00057 0.00000 -0.00003 0.00053 32 4XY 0.00000 -0.00002 -0.00016 -0.00002 0.00005 33 4XZ -0.00002 0.00009 -0.00012 -0.00013 -0.00002 34 4YZ 0.00011 0.00006 0.00007 -0.00007 -0.00001 35 3 F 1S -0.00004 0.00015 0.00002 -0.00003 -0.00015 36 2S -0.00002 0.00088 0.00005 -0.00025 -0.00081 37 2PX 0.00001 0.00013 -0.00004 0.00002 0.00002 38 2PY -0.00001 0.00006 0.00004 0.00002 0.00001 39 2PZ 0.00001 0.00000 0.00000 -0.00001 0.00003 40 3S 0.00020 -0.00305 -0.00056 0.00100 0.00294 41 3PX -0.00003 -0.00072 0.00011 0.00019 0.00006 42 3PY 0.00004 -0.00040 -0.00011 0.00005 0.00003 43 3PZ -0.00004 -0.00029 -0.00003 0.00032 0.00002 44 4XX -0.00001 0.00053 0.00003 -0.00006 -0.00058 45 4YY -0.00014 0.00056 0.00014 -0.00005 -0.00052 46 4ZZ -0.00007 0.00057 0.00000 -0.00003 -0.00053 47 4XY 0.00000 -0.00002 -0.00016 -0.00002 -0.00005 48 4XZ 0.00002 -0.00009 0.00012 0.00013 -0.00002 49 4YZ -0.00011 -0.00006 -0.00007 0.00007 -0.00001 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1.10680 23 2PY 1.17774 24 2PZ 1.02035 25 3S 0.92118 26 3PX 0.68075 27 3PY 0.71835 28 3PZ 0.59790 29 4XX 0.01891 30 4YY 0.01226 31 4ZZ 0.03571 32 4XY 0.00156 33 4XZ 0.00502 34 4YZ 0.00313 35 3 F 1S 1.99306 36 2S 0.96452 37 2PX 1.10680 38 2PY 1.17774 39 2PZ 1.02035 40 3S 0.92118 41 3PX 0.68075 42 3PY 0.71835 43 3PZ 0.59790 44 4XX 0.01891 45 4YY 0.01226 46 4ZZ 0.03571 47 4XY 0.00156 48 4XZ 0.00502 49 4YZ 0.00313 50 4 F 1S 1.99295 51 2S 0.96020 52 2PX 1.12760 53 2PY 1.02005 54 2PZ 1.16620 55 3S 0.91649 56 3PX 0.70960 57 3PY 0.60426 58 3PZ 0.74449 59 4XX 0.01903 60 4YY 0.03667 61 4ZZ 0.01288 62 4XY 0.00510 63 4XZ 0.00099 64 4YZ 0.00275 65 5 Cl 1S 1.99865 66 2S 1.98837 67 2PX 1.98949 68 2PY 1.99173 69 2PZ 1.99203 70 3S 1.47806 71 3PX 1.06411 72 3PY 1.26877 73 3PZ 1.28735 74 4S 0.54033 75 4PX 0.37441 76 4PY 0.54373 77 4PZ 0.60675 78 5XX 0.00562 79 5YY -0.01714 80 5ZZ -0.01956 81 5XY 0.00956 82 5XZ 0.00257 83 5YZ 0.00080 84 6 Cl 1S 1.99865 85 2S 1.98827 86 2PX 1.99175 87 2PY 1.98936 88 2PZ 1.99230 89 3S 1.46650 90 3PX 1.26501 91 3PY 1.04723 92 3PZ 1.31067 93 4S 0.55998 94 4PX 0.59929 95 4PY 0.40268 96 4PZ 0.64670 97 5XX -0.01777 98 5YY 0.00700 99 5ZZ -0.02191 100 5XY 0.00671 101 5XZ 0.00072 102 5YZ 0.00205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.479456 0.298491 0.298491 0.288821 0.216746 0.243457 2 F 0.298491 9.056726 -0.004181 -0.036568 -0.012711 -0.044530 3 F 0.298491 -0.004181 9.056726 -0.036568 -0.012711 -0.044530 4 F 0.288821 -0.036568 -0.036568 9.147713 -0.043793 -0.000365 5 Cl 0.216746 -0.012711 -0.012711 -0.043793 17.039242 -0.081131 6 Cl 0.243457 -0.044530 -0.044530 -0.000365 -0.081131 17.162303 Mulliken charges: 1 1 P 1.174540 2 F -0.257227 3 F -0.257227 4 F -0.319239 5 Cl -0.105641 6 Cl -0.235204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.174540 2 F -0.257227 3 F -0.257227 4 F -0.319239 5 Cl -0.105641 6 Cl -0.235204 Electronic spatial extent (au): = 851.5258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2668 Y= 0.5746 Z= 0.0000 Tot= 0.6335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7428 YY= -54.9892 ZZ= -52.3265 XY= 1.8536 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2767 YY= -1.9697 ZZ= 0.6930 XY= 1.8536 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.8126 YYY= 5.8252 ZZZ= 0.0000 XYY= -2.6247 XXY= 3.1734 XXZ= 0.0000 XZZ= -4.4731 YZZ= 3.6713 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.3082 YYYY= -452.8492 ZZZZ= -152.7013 XXXY= 5.4883 XXXZ= 0.0000 YYYX= -3.9344 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -128.1640 XXZZ= -83.2276 YYZZ= -102.2027 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2638 N-N= 5.350589701640D+02 E-N=-4.780711919002D+03 KE= 1.555270040181D+03 Symmetry A' KE= 1.327127316858D+03 Symmetry A" KE= 2.281427233229D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.596123 136.906683 2 O -101.555763 136.906648 3 O -77.373557 106.048006 4 O -24.773181 37.080019 5 O -24.773176 37.078982 6 O -24.731293 37.078479 7 O -9.515747 21.543987 8 O -9.475511 21.543989 9 O -7.279359 20.534299 10 O -7.270334 20.551216 11 O -7.268636 20.551963 12 O -7.238612 20.535128 13 O -7.229580 20.551709 14 O -7.229518 20.551258 15 O -6.809674 15.710450 16 O -4.974934 14.721509 17 O -4.974095 14.726117 18 O -4.971823 14.724736 19 O -1.304096 3.476923 20 O -1.267153 3.812830 21 O -1.221716 3.889776 22 O -0.909887 2.864662 23 O -0.845638 3.112578 24 O -0.696996 3.262839 25 O -0.600795 3.082867 26 O -0.575280 2.848490 27 O -0.568107 2.681481 28 O -0.519974 2.888775 29 O -0.501657 3.040874 30 O -0.492685 3.108057 31 O -0.475206 2.821936 32 O -0.455139 3.112852 33 O -0.433050 3.340124 34 O -0.395934 2.917872 35 O -0.385029 2.443422 36 O -0.371928 2.528073 37 O -0.336512 2.490833 38 O -0.327997 2.564576 39 V -0.096621 3.639896 40 V 0.010756 2.647769 41 V 0.033495 3.152923 42 V 0.095507 3.074188 43 V 0.226401 1.801099 44 V 0.253538 2.005757 45 V 0.278882 2.190196 46 V 0.300883 2.330969 47 V 0.357401 2.402847 48 V 0.402146 2.816413 49 V 0.418489 2.346231 50 V 0.444925 2.599620 51 V 0.453565 2.937548 52 V 0.480358 2.615410 53 V 0.495289 2.483350 54 V 0.521515 2.368112 55 V 0.529650 2.159859 56 V 0.553754 2.282121 57 V 0.641366 3.170995 58 V 0.700634 2.975528 59 V 0.765830 3.146278 60 V 0.817828 2.634944 61 V 0.835820 2.754200 62 V 0.848950 2.643608 63 V 0.853852 2.678792 64 V 0.886953 2.707053 65 V 0.893767 2.794350 66 V 0.902215 2.988097 67 V 0.910669 2.748005 68 V 1.107605 3.266625 69 V 1.108005 4.189191 70 V 1.143037 4.034294 71 V 1.148490 4.176592 72 V 1.165127 3.964001 73 V 1.216069 3.246471 74 V 1.256820 4.406935 75 V 1.287850 4.269848 76 V 1.359294 4.352160 77 V 1.420234 4.351220 78 V 1.447651 4.331165 79 V 1.572365 3.091438 80 V 1.700492 3.141886 81 V 1.739464 2.825455 82 V 1.747703 2.973356 83 V 1.756082 2.880956 84 V 1.763591 3.245322 85 V 1.785163 2.917964 86 V 1.828912 2.900048 87 V 1.833321 3.177505 88 V 1.900721 3.266261 89 V 1.970969 3.424842 90 V 2.000182 3.677708 91 V 2.014214 3.338072 92 V 2.022507 3.497732 93 V 2.152543 3.713545 94 V 2.598319 6.259948 95 V 2.791566 5.772436 96 V 2.849585 5.651456 97 V 3.432900 10.144910 98 V 4.087184 11.838105 99 V 4.186235 14.568834 100 V 4.219119 14.606941 101 V 4.442370 12.872493 102 V 4.659816 13.216440 Total kinetic energy from orbitals= 1.555270040181D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 31740 in NPA, 41977 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.16408 2 P 1 S Cor( 2S) 1.99981 -7.95070 3 P 1 S Val( 3S) 0.96719 -0.49524 4 P 1 S Ryd( 4S) 0.00237 0.45873 5 P 1 S Ryd( 5S) 0.00003 3.15474 6 P 1 px Cor( 2p) 1.99997 -4.96820 7 P 1 px Val( 3p) 0.61840 -0.18403 8 P 1 px Ryd( 4p) 0.01444 0.29704 9 P 1 py Cor( 2p) 1.99998 -4.96654 10 P 1 py Val( 3p) 0.61705 -0.16003 11 P 1 py Ryd( 4p) 0.01368 0.32271 12 P 1 pz Cor( 2p) 1.99999 -4.96781 13 P 1 pz Val( 3p) 0.47438 -0.13586 14 P 1 pz Ryd( 4p) 0.01210 0.31284 15 P 1 dxy Ryd( 3d) 0.03092 0.69106 16 P 1 dxz Ryd( 3d) 0.01838 0.74419 17 P 1 dyz Ryd( 3d) 0.01900 0.61419 18 P 1 dx2y2 Ryd( 3d) 0.02628 0.62794 19 P 1 dz2 Ryd( 3d) 0.02621 0.76158 20 F 2 S Cor( 1S) 1.99996 -24.53256 21 F 2 S Val( 2S) 1.90361 -1.37996 22 F 2 S Ryd( 3S) 0.00060 1.82081 23 F 2 S Ryd( 4S) 0.00010 4.01471 24 F 2 px Val( 2p) 1.88128 -0.48856 25 F 2 px Ryd( 3p) 0.00014 1.41495 26 F 2 py Val( 2p) 1.94572 -0.47893 27 F 2 py Ryd( 3p) 0.00016 1.35626 28 F 2 pz Val( 2p) 1.79125 -0.51574 29 F 2 pz Ryd( 3p) 0.00024 1.61379 30 F 2 dxy Ryd( 3d) 0.00066 1.82852 31 F 2 dxz Ryd( 3d) 0.00220 2.09342 32 F 2 dyz Ryd( 3d) 0.00166 1.92466 33 F 2 dx2y2 Ryd( 3d) 0.00062 1.82115 34 F 2 dz2 Ryd( 3d) 0.00256 2.05492 35 F 3 S Cor( 1S) 1.99996 -24.53256 36 F 3 S Val( 2S) 1.90361 -1.37996 37 F 3 S Ryd( 3S) 0.00060 1.82081 38 F 3 S Ryd( 4S) 0.00010 4.01471 39 F 3 px Val( 2p) 1.88128 -0.48856 40 F 3 px Ryd( 3p) 0.00014 1.41495 41 F 3 py Val( 2p) 1.94572 -0.47893 42 F 3 py Ryd( 3p) 0.00016 1.35626 43 F 3 pz Val( 2p) 1.79125 -0.51574 44 F 3 pz Ryd( 3p) 0.00024 1.61379 45 F 3 dxy Ryd( 3d) 0.00066 1.82852 46 F 3 dxz Ryd( 3d) 0.00220 2.09342 47 F 3 dyz Ryd( 3d) 0.00166 1.92466 48 F 3 dx2y2 Ryd( 3d) 0.00062 1.82115 49 F 3 dz2 Ryd( 3d) 0.00256 2.05492 50 F 4 S Cor( 1S) 1.99997 -24.49414 51 F 4 S Val( 2S) 1.90499 -1.34056 52 F 4 S Ryd( 3S) 0.00135 1.83030 53 F 4 S Ryd( 4S) 0.00019 3.44993 54 F 4 px Val( 2p) 1.91129 -0.45358 55 F 4 px Ryd( 3p) 0.00021 1.44215 56 F 4 py Val( 2p) 1.79487 -0.47834 57 F 4 py Ryd( 3p) 0.00019 1.89508 58 F 4 pz Val( 2p) 1.94476 -0.44267 59 F 4 pz Ryd( 3p) 0.00019 1.28610 60 F 4 dxy Ryd( 3d) 0.00219 2.12618 61 F 4 dxz Ryd( 3d) 0.00052 1.83273 62 F 4 dyz Ryd( 3d) 0.00150 1.91091 63 F 4 dx2y2 Ryd( 3d) 0.00207 2.03032 64 F 4 dz2 Ryd( 3d) 0.00082 1.96113 65 Cl 5 S Cor( 1S) 2.00000 -100.42055 66 Cl 5 S Cor( 2S) 1.99975 -10.43162 67 Cl 5 S Val( 3S) 1.90900 -1.05177 68 Cl 5 S Ryd( 4S) 0.00121 0.48300 69 Cl 5 S Ryd( 5S) 0.00002 4.15686 70 Cl 5 px Cor( 2p) 1.99993 -7.27444 71 Cl 5 px Val( 3p) 1.53717 -0.37620 72 Cl 5 px Ryd( 4p) 0.00091 0.63629 73 Cl 5 py Cor( 2p) 1.99998 -7.26905 74 Cl 5 py Val( 3p) 1.84914 -0.37260 75 Cl 5 py Ryd( 4p) 0.00039 0.53042 76 Cl 5 pz Cor( 2p) 1.99999 -7.26844 77 Cl 5 pz Val( 3p) 1.91086 -0.37176 78 Cl 5 pz Ryd( 4p) 0.00017 0.49927 79 Cl 5 dxy Ryd( 3d) 0.00425 0.91686 80 Cl 5 dxz Ryd( 3d) 0.00177 0.83615 81 Cl 5 dyz Ryd( 3d) 0.00053 0.82087 82 Cl 5 dx2y2 Ryd( 3d) 0.00293 0.88299 83 Cl 5 dz2 Ryd( 3d) 0.00141 0.86195 84 Cl 6 S Cor( 1S) 2.00000 -100.44269 85 Cl 6 S Cor( 2S) 1.99983 -10.33430 86 Cl 6 S Val( 3S) 1.92028 -1.01773 87 Cl 6 S Ryd( 4S) 0.00104 0.52405 88 Cl 6 S Ryd( 5S) 0.00001 4.20328 89 Cl 6 px Cor( 2p) 1.99998 -7.22907 90 Cl 6 px Val( 3p) 1.88119 -0.34025 91 Cl 6 px Ryd( 4p) 0.00030 0.55178 92 Cl 6 py Cor( 2p) 1.99995 -7.23487 93 Cl 6 py Val( 3p) 1.54308 -0.34278 94 Cl 6 py Ryd( 4p) 0.00047 0.70133 95 Cl 6 pz Cor( 2p) 1.99999 -7.22780 96 Cl 6 pz Val( 3p) 1.95816 -0.33952 97 Cl 6 pz Ryd( 4p) 0.00031 0.48846 98 Cl 6 dxy Ryd( 3d) 0.00314 0.91234 99 Cl 6 dxz Ryd( 3d) 0.00033 0.85641 100 Cl 6 dyz Ryd( 3d) 0.00127 0.85797 101 Cl 6 dx2y2 Ryd( 3d) 0.00287 0.90171 102 Cl 6 dz2 Ryd( 3d) 0.00156 0.88810 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.15981 9.99975 2.67702 0.16342 12.84019 F 2 -0.53077 1.99996 7.52186 0.00895 9.53077 F 3 -0.53077 1.99996 7.52186 0.00895 9.53077 F 4 -0.56511 1.99997 7.55591 0.00923 9.56511 Cl 5 -0.21942 9.99965 7.20618 0.01360 17.21942 Cl 6 -0.31374 9.99975 7.30271 0.01128 17.31374 ======================================================================= * Total * 0.00000 35.99904 39.78553 0.21543 76.00000 Natural Population -------------------------------------------------------- Core 35.99904 ( 99.9973% of 36) Valence 39.78553 ( 99.4638% of 40) Natural Minimal Basis 75.78457 ( 99.7165% of 76) Natural Rydberg Basis 0.21543 ( 0.2835% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.97)3p( 1.71)3d( 0.12)4p( 0.04) F 2 [core]2S( 1.90)2p( 5.62)3d( 0.01) F 3 [core]2S( 1.90)2p( 5.62)3d( 0.01) F 4 [core]2S( 1.90)2p( 5.65)3d( 0.01) Cl 5 [core]3S( 1.91)3p( 5.30)3d( 0.01) Cl 6 [core]3S( 1.92)3p( 5.38)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 74.99453 1.00547 18 5 0 15 1 5 0.08 2(2) 1.90 74.99453 1.00547 18 5 0 15 1 5 0.08 3(1) 1.80 74.99453 1.00547 18 5 0 15 0 5 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 35.99904 ( 99.997% of 36) Valence Lewis 38.99549 ( 97.489% of 40) ================== ============================ Total Lewis 74.99453 ( 98.677% of 76) ----------------------------------------------------- Valence non-Lewis 0.85148 ( 1.120% of 76) Rydberg non-Lewis 0.15399 ( 0.203% of 76) ================== ============================ Total non-Lewis 1.00547 ( 1.323% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95616) BD ( 1) P 1 - F 2 ( 16.40%) 0.4050* P 1 s( 20.95%)p 3.16( 66.14%)d 0.62( 12.91%) 0.0000 0.0000 0.4576 0.0058 0.0029 0.0000 -0.3637 -0.0194 0.0000 -0.1946 0.0007 0.0000 0.6999 0.0331 0.2119 -0.0820 -0.0485 0.1579 0.2240 ( 83.60%) 0.9143* F 2 s( 25.79%)p 2.87( 74.03%)d 0.01( 0.18%) 0.0000 0.5078 0.0021 -0.0064 0.4086 -0.0023 0.1888 -0.0028 -0.7332 0.0067 0.0087 -0.0293 -0.0132 0.0075 0.0262 2. (1.95616) BD ( 1) P 1 - F 3 ( 16.40%) 0.4050* P 1 s( 20.95%)p 3.16( 66.14%)d 0.62( 12.91%) 0.0000 0.0000 0.4576 0.0058 0.0029 0.0000 -0.3637 -0.0194 0.0000 -0.1946 0.0007 0.0000 -0.6999 -0.0331 0.2119 0.0820 0.0485 0.1579 0.2240 ( 83.60%) 0.9143* F 3 s( 25.79%)p 2.87( 74.03%)d 0.01( 0.18%) 0.0000 0.5078 0.0021 -0.0064 0.4086 -0.0023 0.1888 -0.0028 0.7332 -0.0067 0.0087 0.0293 0.0132 0.0075 0.0262 3. (1.93045) BD ( 1) P 1 - F 4 ( 14.42%) 0.3797* P 1 s( 18.76%)p 2.80( 52.60%)d 1.53( 28.64%) 0.0000 0.0000 0.4324 -0.0259 -0.0016 0.0000 -0.3085 -0.0277 0.0000 0.6555 0.0171 0.0000 0.0000 0.0000 -0.3595 0.0000 0.0000 -0.2844 -0.2761 ( 85.58%) 0.9251* F 4 s( 25.92%)p 2.85( 73.92%)d 0.01( 0.16%) 0.0000 0.5090 0.0089 -0.0028 0.3915 -0.0022 -0.7654 0.0079 0.0000 0.0000 -0.0285 0.0000 0.0000 -0.0198 -0.0203 4. (1.90417) BD ( 1) P 1 -Cl 5 ( 32.14%) 0.5669* P 1 s( 21.04%)p 3.03( 63.72%)d 0.72( 15.25%) 0.0000 0.0000 0.4585 0.0146 -0.0010 0.0000 0.7189 0.0608 0.0000 0.3384 0.0457 0.0000 0.0000 0.0000 0.2993 0.0000 0.0000 0.2382 0.0784 ( 67.86%) 0.8238*Cl 5 s( 12.18%)p 7.17( 87.32%)d 0.04( 0.50%) 0.0000 0.0000 0.3486 0.0165 -0.0008 0.0000 -0.8263 0.0146 0.0000 -0.4362 0.0053 0.0000 0.0000 0.0000 0.0525 0.0000 0.0000 0.0340 -0.0324 5. (1.84806) BD ( 1) P 1 -Cl 6 ( 26.49%) 0.5147* P 1 s( 18.39%)p 2.58( 47.45%)d 1.86( 34.16%) 0.0000 0.0000 0.4288 0.0006 -0.0022 0.0000 0.3158 0.0029 0.0000 -0.6097 -0.0550 0.0000 0.0000 0.0000 -0.3989 0.0000 0.0000 -0.3015 -0.3026 ( 73.51%) 0.8574*Cl 6 s( 11.43%)p 7.71( 88.12%)d 0.04( 0.44%) 0.0000 0.0000 0.3378 0.0154 0.0014 0.0000 -0.3856 0.0081 0.0000 0.8557 -0.0120 0.0000 0.0000 0.0000 -0.0420 0.0000 0.0000 -0.0396 -0.0334 6. (2.00000) CR ( 1) P 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 7. (1.99981) CR ( 2) P 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 8. (1.99997) CR ( 3) P 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 9. (1.99998) CR ( 4) P 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 10. (1.99999) CR ( 5) P 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 11. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99997) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 5 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 15. (1.99975) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99993) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99998) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 5)Cl 5 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 6 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 20. (1.99983) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 6 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98629) LP ( 1) F 2 s( 73.42%)p 0.36( 26.57%)d 0.00( 0.01%) -0.0001 0.8568 -0.0019 0.0029 -0.1845 0.0027 -0.1971 0.0012 0.4391 -0.0048 -0.0025 0.0063 0.0060 0.0001 -0.0067 25. (1.96538) LP ( 2) F 2 s( 0.77%)p99.99( 99.13%)d 0.13( 0.10%) 0.0000 0.0877 -0.0006 0.0003 -0.4531 -0.0017 0.8858 0.0035 0.0363 0.0001 0.0107 0.0126 -0.0246 -0.0127 -0.0001 26. (1.91061) LP ( 3) F 2 s( 0.02%)p99.99( 99.87%)d 7.02( 0.12%) 0.0000 0.0129 0.0010 0.0001 -0.7697 -0.0031 -0.3738 -0.0015 -0.5162 -0.0025 -0.0116 0.0143 0.0072 -0.0096 0.0262 27. (1.98629) LP ( 1) F 3 s( 73.42%)p 0.36( 26.57%)d 0.00( 0.01%) -0.0001 0.8568 -0.0019 0.0029 -0.1845 0.0027 -0.1971 0.0012 -0.4391 0.0048 -0.0025 -0.0063 -0.0060 0.0001 -0.0067 28. (1.96538) LP ( 2) F 3 s( 0.77%)p99.99( 99.13%)d 0.13( 0.10%) 0.0000 0.0877 -0.0006 0.0003 -0.4531 -0.0017 0.8858 0.0035 -0.0363 -0.0001 0.0107 -0.0126 0.0246 -0.0127 -0.0001 29. (1.91061) LP ( 3) F 3 s( 0.02%)p99.99( 99.87%)d 7.02( 0.12%) 0.0000 0.0129 0.0010 0.0001 -0.7697 -0.0031 -0.3738 -0.0015 0.5162 0.0025 -0.0116 -0.0143 -0.0072 -0.0096 0.0262 30. (1.98587) LP ( 1) F 4 s( 73.84%)p 0.35( 26.14%)d 0.00( 0.01%) -0.0001 0.8593 -0.0061 0.0008 -0.1815 0.0008 0.4780 -0.0018 0.0000 0.0000 0.0067 0.0000 0.0000 0.0070 0.0054 31. (1.95569) LP ( 2) F 4 s( 0.23%)p99.99( 99.67%)d 0.43( 0.10%) 0.0000 0.0483 -0.0005 0.0001 -0.9014 -0.0040 -0.4290 -0.0014 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0257 0.0000 32. (1.94672) LP ( 3) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0019 0.0000 0.0158 -0.0275 0.0000 0.0000 33. (1.98805) LP ( 1)Cl 5 s( 86.70%)p 0.15( 13.30%)d 0.00( 0.01%) 0.0000 -0.0003 0.9311 -0.0053 0.0002 0.0002 0.3593 -0.0017 0.0001 0.0622 -0.0008 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0052 0.0040 34. (1.97138) LP ( 2)Cl 5 s( 1.12%)p88.48( 98.83%)d 0.05( 0.05%) 0.0000 0.0000 0.1057 0.0000 -0.0001 0.0001 -0.4289 0.0002 0.0000 0.8969 0.0035 0.0000 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0191 0.0005 35. (1.91286) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9995 0.0055 0.0000 -0.0280 -0.0150 0.0000 0.0000 36. (1.98849) LP ( 1)Cl 6 s( 88.09%)p 0.14( 11.91%)d 0.00( 0.00%) 0.0000 -0.0003 0.9385 -0.0048 -0.0003 0.0001 0.2053 -0.0007 -0.0002 -0.2773 0.0017 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0024 0.0029 37. (1.96773) LP ( 2)Cl 6 s( 0.48%)p99.99( 99.47%)d 0.11( 0.05%) 0.0000 0.0000 0.0689 -0.0003 0.0000 0.0001 -0.8988 -0.0049 0.0000 -0.4322 -0.0037 0.0000 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0167 -0.0005 38. (1.95918) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0029 0.0000 -0.0076 0.0213 0.0000 0.0000 39. (0.04366) RY*( 1) P 1 s( 0.08%)p99.99( 35.01%)d99.99( 64.91%) 0.0000 0.0000 0.0087 0.0121 0.0243 0.0000 0.1493 -0.5047 0.0000 0.0741 -0.2601 0.0000 0.0000 0.0000 -0.2748 0.0000 0.0000 -0.2809 0.7033 40. (0.03742) RY*( 2) P 1 s( 0.00%)p 1.00( 29.31%)d 2.41( 70.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1391 -0.5232 0.0000 0.7044 0.4591 0.0000 0.0000 41. (0.01832) RY*( 3) P 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.0172 0.0000 -0.5363 0.8439 0.0000 0.0000 42. (0.01809) RY*( 4) P 1 s( 0.61%)p 3.17( 1.92%)d99.99( 97.47%) 0.0000 0.0000 0.0029 0.0766 0.0133 0.0000 -0.0061 0.0577 0.0000 0.0151 -0.1249 0.0000 0.0000 0.0000 -0.6245 0.0000 0.0000 0.7628 0.0538 43. (0.01362) RY*( 5) P 1 s( 4.27%)p21.85( 93.39%)d 0.55( 2.33%) 0.0000 0.0000 0.0044 0.2067 0.0040 0.0000 -0.0241 0.4600 0.0000 0.0499 -0.8481 0.0000 0.0000 0.0000 0.1056 0.0000 0.0000 -0.1100 0.0099 44. (0.00603) RY*( 6) P 1 s( 0.00%)p 1.00( 72.47%)d 0.38( 27.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0312 0.8507 0.0000 0.4504 0.2691 0.0000 0.0000 45. (0.00507) RY*( 7) P 1 s( 8.35%)p 7.42( 61.99%)d 3.55( 29.66%) 0.0000 0.0000 0.0028 0.2886 0.0153 0.0000 0.0212 0.6571 0.0000 0.0082 0.4330 0.0000 0.0000 0.0000 -0.2201 0.0000 0.0000 -0.2198 0.4470 46. (0.00132) RY*( 8) P 1 s( 86.78%)p 0.11( 9.80%)d 0.04( 3.42%) 0.0000 0.0000 -0.0033 0.9305 -0.0440 0.0000 -0.0181 -0.3052 0.0000 0.0000 0.0672 0.0000 0.0000 0.0000 0.0820 0.0000 0.0000 0.0200 -0.1646 47. (0.00000) RY*( 9) P 1 s( 99.82%)p 0.00( 0.03%)d 0.00( 0.15%) 48. (0.00068) RY*( 1) F 2 s( 83.83%)p 0.15( 12.22%)d 0.05( 3.95%) 0.0000 0.0027 0.9111 0.0904 0.0055 0.2081 0.0028 -0.0319 -0.0070 -0.2789 -0.0146 0.1603 0.0517 -0.0373 -0.0975 49. (0.00020) RY*( 2) F 2 s( 3.58%)p16.26( 58.29%)d10.64( 38.13%) 0.0000 -0.0070 -0.1070 0.1561 -0.0118 0.4478 0.0040 -0.5782 0.0153 -0.2182 0.2824 -0.2622 0.0863 0.2955 0.3714 50. (0.00010) RY*( 3) F 2 s( 0.94%)p66.63( 62.34%)d39.25( 36.72%) 51. (0.00007) RY*( 4) F 2 s( 2.12%)p20.27( 43.07%)d25.79( 54.80%) 52. (0.00005) RY*( 5) F 2 s( 13.74%)p 4.02( 55.19%)d 2.26( 31.07%) 53. (0.00002) RY*( 6) F 2 s( 1.61%)p 2.98( 4.81%)d57.96( 93.57%) 54. (0.00002) RY*( 7) F 2 s( 0.22%)p 2.46( 0.54%)d99.99( 99.24%) 55. (0.00002) RY*( 8) F 2 s( 76.30%)p 0.16( 11.99%)d 0.15( 11.71%) 56. (0.00000) RY*( 9) F 2 s( 7.75%)p 5.44( 42.15%)d 6.47( 50.11%) 57. (0.00001) RY*(10) F 2 s( 9.91%)p 0.99( 9.81%)d 8.10( 80.28%) 58. (0.00068) RY*( 1) F 3 s( 83.83%)p 0.15( 12.22%)d 0.05( 3.95%) 0.0000 0.0027 0.9111 0.0904 0.0055 0.2081 0.0028 -0.0319 0.0070 0.2789 -0.0146 -0.1603 -0.0517 -0.0373 -0.0975 59. (0.00020) RY*( 2) F 3 s( 3.58%)p16.26( 58.29%)d10.64( 38.13%) 0.0000 -0.0070 -0.1070 0.1561 -0.0118 0.4478 0.0040 -0.5782 -0.0153 0.2182 0.2824 0.2622 -0.0863 0.2955 0.3714 60. (0.00010) RY*( 3) F 3 s( 0.94%)p66.63( 62.34%)d39.25( 36.72%) 61. (0.00007) RY*( 4) F 3 s( 2.12%)p20.27( 43.07%)d25.79( 54.80%) 62. (0.00005) RY*( 5) F 3 s( 13.74%)p 4.02( 55.19%)d 2.26( 31.07%) 63. (0.00002) RY*( 6) F 3 s( 1.61%)p 2.98( 4.81%)d57.96( 93.57%) 64. (0.00002) RY*( 7) F 3 s( 0.22%)p 2.46( 0.54%)d99.99( 99.24%) 65. (0.00002) RY*( 8) F 3 s( 76.30%)p 0.16( 11.99%)d 0.15( 11.71%) 66. (0.00000) RY*( 9) F 3 s( 7.75%)p 5.44( 42.15%)d 6.47( 50.11%) 67. (0.00001) RY*(10) F 3 s( 9.91%)p 0.99( 9.81%)d 8.10( 80.28%) 68. (0.00119) RY*( 1) F 4 s( 87.69%)p 0.02( 1.44%)d 0.12( 10.86%) 0.0000 0.0046 0.9351 0.0499 0.0029 0.0325 -0.0032 -0.1155 0.0000 0.0000 0.2392 0.0000 0.0000 0.1160 0.1949 69. (0.00035) RY*( 2) F 4 s( 46.87%)p 0.99( 46.26%)d 0.15( 6.87%) 0.0000 -0.0010 -0.0071 0.6846 -0.0034 0.6299 0.0024 -0.2564 0.0000 0.0000 -0.0999 0.0000 0.0000 -0.0769 -0.2298 70. (0.00024) RY*( 3) F 4 s( 0.00%)p 1.00( 77.20%)d 0.30( 22.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0058 0.8786 0.0000 -0.3319 -0.3432 0.0000 0.0000 71. (0.00014) RY*( 4) F 4 s( 9.63%)p 6.38( 61.47%)d 3.00( 28.90%) 0.0000 0.0001 -0.0550 0.3054 0.0042 -0.5063 0.0018 -0.5986 0.0000 0.0000 -0.2644 0.0000 0.0000 -0.2556 0.3921 72. (0.00004) RY*( 5) F 4 s( 8.02%)p 2.34( 18.79%)d 9.12( 73.19%) 73. (0.00001) RY*( 6) F 4 s( 36.65%)p 1.14( 41.89%)d 0.59( 21.45%) 74. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 12.59%)d 6.94( 87.41%) 75. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 10.31%)d 8.70( 89.69%) 76. (0.00001) RY*( 9) F 4 s( 0.22%)p 1.19( 0.26%)d99.99( 99.52%) 77. (0.00001) RY*(10) F 4 s( 10.91%)p 2.77( 30.16%)d 5.40( 58.93%) 78. (0.00160) RY*( 1)Cl 5 s( 32.79%)p 1.33( 43.62%)d 0.72( 23.58%) 0.0000 0.0000 0.0071 0.5715 0.0358 0.0000 -0.0126 -0.6032 0.0000 -0.0162 -0.2684 0.0000 0.0000 0.0000 -0.4329 0.0000 0.0000 0.1976 0.0969 79. (0.00089) RY*( 2)Cl 5 s( 2.57%)p 8.24( 21.22%)d29.60( 76.20%) 0.0000 0.0000 0.0034 0.1600 0.0121 0.0000 -0.0195 -0.1778 0.0000 0.0140 -0.4243 0.0000 0.0000 0.0000 0.4009 0.0000 0.0000 -0.7657 0.1225 80. (0.00035) RY*( 3)Cl 5 s( 0.00%)p 1.00( 8.23%)d11.15( 91.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0321 -0.2851 0.0000 0.8506 0.4407 0.0000 0.0000 81. (0.00025) RY*( 4)Cl 5 s( 6.80%)p 5.41( 36.82%)d 8.29( 56.38%) 0.0000 0.0000 0.0108 0.1929 -0.1752 0.0000 -0.0329 0.5959 0.0000 -0.0195 -0.1080 0.0000 0.0000 0.0000 -0.5170 0.0000 0.0000 -0.2324 0.4924 82. (0.00019) RY*( 5)Cl 5 s( 1.33%)p29.73( 39.49%)d44.55( 59.18%) 0.0000 0.0000 0.0066 0.1150 -0.0035 0.0000 -0.0205 -0.1367 0.0000 -0.0065 0.6130 0.0000 0.0000 0.0000 -0.3738 0.0000 0.0000 -0.5427 -0.3968 83. (0.00010) RY*( 6)Cl 5 s( 0.00%)p 1.00( 91.87%)d 0.09( 8.13%) 84. (0.00006) RY*( 7)Cl 5 s( 55.09%)p 0.35( 19.12%)d 0.47( 25.79%) 85. (0.00004) RY*( 8)Cl 5 s( 5.88%)p 6.68( 39.31%)d 9.32( 54.81%) 86. (0.00004) RY*( 9)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 87. (0.00000) RY*(10)Cl 5 s( 95.54%)p 0.01( 0.97%)d 0.04( 3.50%) 88. (0.00091) RY*( 1)Cl 6 s( 47.59%)p 0.32( 15.46%)d 0.78( 36.95%) 0.0000 0.0000 0.0066 0.6895 -0.0207 0.0000 0.0027 -0.1415 0.0000 0.0195 0.3663 0.0000 0.0000 0.0000 -0.1432 0.0000 0.0000 0.5519 0.2107 89. (0.00062) RY*( 2)Cl 6 s( 0.00%)p 1.00( 21.74%)d 3.60( 78.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.4659 0.0000 -0.5692 0.6772 0.0000 0.0000 90. (0.00038) RY*( 3)Cl 6 s( 7.06%)p 0.60( 4.25%)d12.55( 88.68%) 0.0000 0.0000 0.0083 0.2525 -0.0827 0.0000 -0.0285 -0.1307 0.0000 0.0190 0.1558 0.0000 0.0000 0.0000 0.8961 0.0000 0.0000 -0.2667 0.1129 91. (0.00026) RY*( 4)Cl 6 s( 12.12%)p 6.48( 78.53%)d 0.77( 9.35%) 0.0000 0.0000 -0.0025 0.3433 -0.0578 0.0000 0.0096 -0.4693 0.0000 -0.0116 -0.7515 0.0000 0.0000 0.0000 -0.1180 0.0000 0.0000 -0.1690 0.2259 92. (0.00024) RY*( 5)Cl 6 s( 0.00%)p 1.00( 62.93%)d 0.59( 37.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.7932 0.0000 0.0706 0.6047 0.0000 0.0000 93. (0.00012) RY*( 6)Cl 6 s( 9.22%)p 8.68( 79.97%)d 1.17( 10.82%) 0.0000 0.0000 0.0009 0.2678 -0.1430 0.0000 0.0000 0.7663 0.0000 -0.0016 -0.4609 0.0000 0.0000 0.0000 0.1900 0.0000 0.0000 0.2495 -0.0989 94. (0.00005) RY*( 7)Cl 6 s( 19.19%)p 0.82( 15.70%)d 3.39( 65.10%) 95. (0.00005) RY*( 8)Cl 6 s( 7.24%)p 0.71( 5.11%)d12.11( 87.65%) 96. (0.00002) RY*( 9)Cl 6 s( 0.00%)p 1.00( 15.38%)d 5.50( 84.62%) 97. (0.00000) RY*(10)Cl 6 s( 97.58%)p 0.02( 1.47%)d 0.01( 0.94%) 98. (0.19547) BD*( 1) P 1 - F 2 ( 83.60%) 0.9143* P 1 s( 20.95%)p 3.16( 66.14%)d 0.62( 12.91%) 0.0000 0.0000 0.4576 0.0058 0.0029 0.0000 -0.3637 -0.0194 0.0000 -0.1946 0.0007 0.0000 0.6999 0.0331 0.2119 -0.0820 -0.0485 0.1579 0.2240 ( 16.40%) -0.4050* F 2 s( 25.79%)p 2.87( 74.03%)d 0.01( 0.18%) 0.0000 0.5078 0.0021 -0.0064 0.4086 -0.0023 0.1888 -0.0028 -0.7332 0.0067 0.0087 -0.0293 -0.0132 0.0075 0.0262 99. (0.19547) BD*( 1) P 1 - F 3 ( 83.60%) 0.9143* P 1 s( 20.95%)p 3.16( 66.14%)d 0.62( 12.91%) 0.0000 0.0000 0.4576 0.0058 0.0029 0.0000 -0.3637 -0.0194 0.0000 -0.1946 0.0007 0.0000 -0.6999 -0.0331 0.2119 0.0820 0.0485 0.1579 0.2240 ( 16.40%) -0.4050* F 3 s( 25.79%)p 2.87( 74.03%)d 0.01( 0.18%) 0.0000 0.5078 0.0021 -0.0064 0.4086 -0.0023 0.1888 -0.0028 0.7332 -0.0067 0.0087 0.0293 0.0132 0.0075 0.0262 100. (0.15801) BD*( 1) P 1 - F 4 ( 85.58%) 0.9251* P 1 s( 18.76%)p 2.80( 52.60%)d 1.53( 28.64%) 0.0000 0.0000 0.4324 -0.0259 -0.0016 0.0000 -0.3085 -0.0277 0.0000 0.6555 0.0171 0.0000 0.0000 0.0000 -0.3595 0.0000 0.0000 -0.2844 -0.2761 ( 14.42%) -0.3797* F 4 s( 25.92%)p 2.85( 73.92%)d 0.01( 0.16%) 0.0000 0.5090 0.0089 -0.0028 0.3915 -0.0022 -0.7654 0.0079 0.0000 0.0000 -0.0285 0.0000 0.0000 -0.0198 -0.0203 101. (0.16140) BD*( 1) P 1 -Cl 5 ( 67.86%) 0.8238* P 1 s( 21.04%)p 3.03( 63.72%)d 0.72( 15.25%) 0.0000 0.0000 0.4585 0.0146 -0.0010 0.0000 0.7189 0.0608 0.0000 0.3384 0.0457 0.0000 0.0000 0.0000 0.2993 0.0000 0.0000 0.2382 0.0784 ( 32.14%) -0.5669*Cl 5 s( 12.18%)p 7.17( 87.32%)d 0.04( 0.50%) 0.0000 0.0000 0.3486 0.0165 -0.0008 0.0000 -0.8263 0.0146 0.0000 -0.4362 0.0053 0.0000 0.0000 0.0000 0.0525 0.0000 0.0000 0.0340 -0.0324 102. (0.14113) BD*( 1) P 1 -Cl 6 ( 73.51%) 0.8574* P 1 s( 18.39%)p 2.58( 47.45%)d 1.86( 34.16%) 0.0000 0.0000 0.4288 0.0006 -0.0022 0.0000 0.3158 0.0029 0.0000 -0.6097 -0.0550 0.0000 0.0000 0.0000 -0.3989 0.0000 0.0000 -0.3015 -0.3026 ( 26.49%) -0.5147*Cl 6 s( 11.43%)p 7.71( 88.12%)d 0.04( 0.44%) 0.0000 0.0000 0.3378 0.0154 0.0014 0.0000 -0.3856 0.0081 0.0000 0.8557 -0.0120 0.0000 0.0000 0.0000 -0.0420 0.0000 0.0000 -0.0396 -0.0334 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 ======================================================================================== 4. BD ( 1) P 1 -Cl 5 90.0 27.4 90.0 26.2 1.2 -- -- -- 5. BD ( 1) P 1 -Cl 6 90.0 294.3 90.0 295.6 1.3 -- -- -- 24. LP ( 1) F 2 -- -- 31.6 227.1 -- -- -- -- 25. LP ( 2) F 2 -- -- 87.9 117.1 -- -- -- -- 26. LP ( 3) F 2 -- -- 121.1 205.9 -- -- -- -- 27. LP ( 1) F 3 -- -- 148.4 227.1 -- -- -- -- 28. LP ( 2) F 3 -- -- 92.1 117.1 -- -- -- -- 29. LP ( 3) F 3 -- -- 58.9 205.9 -- -- -- -- 30. LP ( 1) F 4 -- -- 90.0 110.8 -- -- -- -- 31. LP ( 2) F 4 -- -- 90.0 205.4 -- -- -- -- 32. LP ( 3) F 4 -- -- 0.0 0.0 -- -- -- -- 34. LP ( 2)Cl 5 -- -- 90.0 115.5 -- -- -- -- 35. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 37. LP ( 2)Cl 6 -- -- 90.0 205.8 -- -- -- -- 38. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 101. BD*( 1) P 1 -Cl 5 90.0 27.4 90.0 26.2 1.2 -- -- -- 102. BD*( 1) P 1 -Cl 6 90.0 294.3 90.0 295.6 1.3 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - F 2 /100. BD*( 1) P 1 - F 4 21.57 1.30 0.154 1. BD ( 1) P 1 - F 2 /101. BD*( 1) P 1 -Cl 5 0.59 1.03 0.023 1. BD ( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 16.95 1.16 0.128 2. BD ( 1) P 1 - F 3 /100. BD*( 1) P 1 - F 4 21.57 1.30 0.154 2. BD ( 1) P 1 - F 3 /101. BD*( 1) P 1 -Cl 5 0.59 1.03 0.023 2. BD ( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 16.95 1.16 0.128 3. BD ( 1) P 1 - F 4 / 43. RY*( 5) P 1 1.03 1.23 0.032 3. BD ( 1) P 1 - F 4 / 98. BD*( 1) P 1 - F 2 20.72 1.06 0.137 3. BD ( 1) P 1 - F 4 / 99. BD*( 1) P 1 - F 3 20.72 1.06 0.137 3. BD ( 1) P 1 - F 4 /101. BD*( 1) P 1 -Cl 5 13.75 0.96 0.105 3. BD ( 1) P 1 - F 4 /102. BD*( 1) P 1 -Cl 6 18.88 1.08 0.130 4. BD ( 1) P 1 -Cl 5 / 68. RY*( 1) F 4 0.81 2.47 0.041 4. BD ( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 0.93 0.81 0.025 4. BD ( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 0.93 0.81 0.025 4. BD ( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 41.25 0.99 0.183 4. BD ( 1) P 1 -Cl 5 /102. BD*( 1) P 1 -Cl 6 34.72 0.84 0.154 5. BD ( 1) P 1 -Cl 6 / 68. RY*( 1) F 4 0.79 2.36 0.040 5. BD ( 1) P 1 -Cl 6 / 98. BD*( 1) P 1 - F 2 40.94 0.71 0.154 5. BD ( 1) P 1 -Cl 6 / 99. BD*( 1) P 1 - F 3 40.94 0.71 0.154 5. BD ( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 38.35 0.88 0.164 5. BD ( 1) P 1 -Cl 6 /101. BD*( 1) P 1 -Cl 5 29.97 0.61 0.121 5. BD ( 1) P 1 -Cl 6 /102. BD*( 1) P 1 -Cl 6 4.83 0.73 0.053 7. CR ( 2) P 1 / 98. BD*( 1) P 1 - F 2 1.58 8.10 0.106 7. CR ( 2) P 1 / 99. BD*( 1) P 1 - F 3 1.58 8.10 0.106 7. CR ( 2) P 1 /100. BD*( 1) P 1 - F 4 1.65 8.28 0.109 7. CR ( 2) P 1 /102. BD*( 1) P 1 -Cl 6 0.69 8.13 0.069 11. CR ( 1) F 2 / 40. RY*( 2) P 1 0.76 25.13 0.124 12. CR ( 1) F 3 / 40. RY*( 2) P 1 0.76 25.13 0.124 13. CR ( 1) F 4 / 43. RY*( 5) P 1 1.52 24.82 0.174 13. CR ( 1) F 4 /102. BD*( 1) P 1 -Cl 6 2.25 24.67 0.218 15. CR ( 2)Cl 5 / 39. RY*( 1) P 1 2.01 10.90 0.134 15. CR ( 2)Cl 5 / 45. RY*( 7) P 1 0.51 10.87 0.067 15. CR ( 2)Cl 5 / 98. BD*( 1) P 1 - F 2 0.74 10.58 0.083 15. CR ( 2)Cl 5 / 99. BD*( 1) P 1 - F 3 0.74 10.58 0.083 15. CR ( 2)Cl 5 /100. BD*( 1) P 1 - F 4 0.51 10.76 0.069 20. CR ( 2)Cl 6 / 43. RY*( 5) P 1 1.46 10.66 0.112 20. CR ( 2)Cl 6 /100. BD*( 1) P 1 - F 4 3.72 10.66 0.185 24. LP ( 1) F 2 / 39. RY*( 1) P 1 0.70 1.58 0.030 24. LP ( 1) F 2 / 40. RY*( 2) P 1 1.11 1.72 0.039 24. LP ( 1) F 2 / 44. RY*( 6) P 1 2.27 1.55 0.053 24. LP ( 1) F 2 / 45. RY*( 7) P 1 1.13 1.56 0.037 24. LP ( 1) F 2 / 99. BD*( 1) P 1 - F 3 1.13 1.27 0.035 24. LP ( 1) F 2 /100. BD*( 1) P 1 - F 4 0.73 1.44 0.030 24. LP ( 1) F 2 /101. BD*( 1) P 1 -Cl 5 1.47 1.17 0.039 25. LP ( 2) F 2 / 41. RY*( 3) P 1 3.14 1.07 0.052 25. LP ( 2) F 2 / 42. RY*( 4) P 1 1.43 1.04 0.035 25. LP ( 2) F 2 /100. BD*( 1) P 1 - F 4 5.88 0.81 0.064 25. LP ( 2) F 2 /102. BD*( 1) P 1 -Cl 6 3.30 0.66 0.043 26. LP ( 3) F 2 / 39. RY*( 1) P 1 5.55 0.94 0.065 26. LP ( 3) F 2 / 40. RY*( 2) P 1 1.11 1.08 0.031 26. LP ( 3) F 2 / 99. BD*( 1) P 1 - F 3 9.85 0.63 0.072 26. LP ( 3) F 2 /101. BD*( 1) P 1 -Cl 5 7.63 0.54 0.058 27. LP ( 1) F 3 / 39. RY*( 1) P 1 0.70 1.58 0.030 27. LP ( 1) F 3 / 40. RY*( 2) P 1 1.11 1.72 0.039 27. LP ( 1) F 3 / 44. RY*( 6) P 1 2.27 1.55 0.053 27. LP ( 1) F 3 / 45. RY*( 7) P 1 1.13 1.56 0.037 27. LP ( 1) F 3 / 98. BD*( 1) P 1 - F 2 1.13 1.27 0.035 27. LP ( 1) F 3 /100. BD*( 1) P 1 - F 4 0.73 1.44 0.030 27. LP ( 1) F 3 /101. BD*( 1) P 1 -Cl 5 1.47 1.17 0.039 28. LP ( 2) F 3 / 41. RY*( 3) P 1 3.14 1.07 0.052 28. LP ( 2) F 3 / 42. RY*( 4) P 1 1.43 1.04 0.035 28. LP ( 2) F 3 /100. BD*( 1) P 1 - F 4 5.88 0.81 0.064 28. LP ( 2) F 3 /102. BD*( 1) P 1 -Cl 6 3.30 0.66 0.043 29. LP ( 3) F 3 / 39. RY*( 1) P 1 5.55 0.94 0.065 29. LP ( 3) F 3 / 40. RY*( 2) P 1 1.11 1.08 0.031 29. LP ( 3) F 3 / 98. BD*( 1) P 1 - F 2 9.85 0.63 0.072 29. LP ( 3) F 3 /101. BD*( 1) P 1 -Cl 5 7.63 0.54 0.058 30. LP ( 1) F 4 / 43. RY*( 5) P 1 6.74 1.41 0.087 30. LP ( 1) F 4 / 98. BD*( 1) P 1 - F 2 0.83 1.24 0.030 30. LP ( 1) F 4 / 99. BD*( 1) P 1 - F 3 0.83 1.24 0.030 30. LP ( 1) F 4 /102. BD*( 1) P 1 -Cl 6 6.83 1.27 0.086 31. LP ( 2) F 4 / 39. RY*( 1) P 1 0.77 0.91 0.024 31. LP ( 2) F 4 / 42. RY*( 4) P 1 5.00 1.01 0.064 31. LP ( 2) F 4 / 98. BD*( 1) P 1 - F 2 2.27 0.60 0.034 31. LP ( 2) F 4 / 99. BD*( 1) P 1 - F 3 2.27 0.60 0.034 31. LP ( 2) F 4 /101. BD*( 1) P 1 -Cl 5 5.04 0.50 0.046 32. LP ( 3) F 4 / 41. RY*( 3) P 1 4.58 1.03 0.062 32. LP ( 3) F 4 / 98. BD*( 1) P 1 - F 2 5.75 0.60 0.054 32. LP ( 3) F 4 / 99. BD*( 1) P 1 - F 3 5.75 0.60 0.054 33. LP ( 1)Cl 5 / 39. RY*( 1) P 1 1.64 1.43 0.044 33. LP ( 1)Cl 5 / 45. RY*( 7) P 1 1.46 1.41 0.041 33. LP ( 1)Cl 5 / 46. RY*( 8) P 1 0.63 1.52 0.028 33. LP ( 1)Cl 5 / 98. BD*( 1) P 1 - F 2 1.63 1.12 0.040 33. LP ( 1)Cl 5 / 99. BD*( 1) P 1 - F 3 1.63 1.12 0.040 33. LP ( 1)Cl 5 /100. BD*( 1) P 1 - F 4 0.75 1.30 0.029 34. LP ( 2)Cl 5 / 42. RY*( 4) P 1 1.87 0.94 0.037 34. LP ( 2)Cl 5 /100. BD*( 1) P 1 - F 4 4.46 0.70 0.052 34. LP ( 2)Cl 5 /102. BD*( 1) P 1 -Cl 6 2.11 0.56 0.031 35. LP ( 3)Cl 5 / 40. RY*( 2) P 1 2.12 0.97 0.041 35. LP ( 3)Cl 5 / 98. BD*( 1) P 1 - F 2 7.01 0.52 0.056 35. LP ( 3)Cl 5 / 99. BD*( 1) P 1 - F 3 7.01 0.52 0.056 36. LP ( 1)Cl 6 / 43. RY*( 5) P 1 2.80 1.27 0.053 36. LP ( 1)Cl 6 / 98. BD*( 1) P 1 - F 2 0.74 1.10 0.027 36. LP ( 1)Cl 6 / 99. BD*( 1) P 1 - F 3 0.74 1.10 0.027 36. LP ( 1)Cl 6 /100. BD*( 1) P 1 - F 4 7.97 1.27 0.093 37. LP ( 2)Cl 6 / 42. RY*( 4) P 1 1.86 0.90 0.037 37. LP ( 2)Cl 6 / 98. BD*( 1) P 1 - F 2 1.52 0.50 0.026 37. LP ( 2)Cl 6 / 99. BD*( 1) P 1 - F 3 1.52 0.50 0.026 37. LP ( 2)Cl 6 /101. BD*( 1) P 1 -Cl 5 2.91 0.40 0.032 38. LP ( 3)Cl 6 / 41. RY*( 3) P 1 1.59 0.93 0.034 38. LP ( 3)Cl 6 / 98. BD*( 1) P 1 - F 2 3.56 0.49 0.039 38. LP ( 3)Cl 6 / 99. BD*( 1) P 1 - F 3 3.56 0.49 0.039 98. BD*( 1) P 1 - F 2 / 39. RY*( 1) P 1 5.30 0.31 0.105 98. BD*( 1) P 1 - F 2 / 40. RY*( 2) P 1 11.98 0.44 0.191 98. BD*( 1) P 1 - F 2 / 44. RY*( 6) P 1 1.78 0.27 0.062 98. BD*( 1) P 1 - F 2 / 46. RY*( 8) P 1 0.64 0.40 0.045 98. BD*( 1) P 1 - F 2 / 48. RY*( 1) F 2 1.18 1.73 0.129 98. BD*( 1) P 1 - F 2 /100. BD*( 1) P 1 - F 4 29.91 0.17 0.153 98. BD*( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 202.95 0.03 0.162 99. BD*( 1) P 1 - F 3 / 39. RY*( 1) P 1 5.30 0.31 0.105 99. BD*( 1) P 1 - F 3 / 40. RY*( 2) P 1 11.98 0.44 0.191 99. BD*( 1) P 1 - F 3 / 44. RY*( 6) P 1 1.78 0.27 0.062 99. BD*( 1) P 1 - F 3 / 46. RY*( 8) P 1 0.64 0.40 0.045 99. BD*( 1) P 1 - F 3 / 58. RY*( 1) F 3 1.18 1.73 0.129 99. BD*( 1) P 1 - F 3 /100. BD*( 1) P 1 - F 4 29.91 0.17 0.153 99. BD*( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 202.95 0.03 0.162 100. BD*( 1) P 1 - F 4 / 94. RY*( 7)Cl 6 0.58 0.56 0.057 101. BD*( 1) P 1 -Cl 5 / 39. RY*( 1) P 1 4.11 0.41 0.114 101. BD*( 1) P 1 -Cl 5 / 45. RY*( 7) P 1 1.40 0.38 0.072 101. BD*( 1) P 1 -Cl 5 / 78. RY*( 1)Cl 5 1.66 0.59 0.098 101. BD*( 1) P 1 -Cl 5 / 81. RY*( 4)Cl 5 0.91 0.88 0.089 101. BD*( 1) P 1 -Cl 5 / 84. RY*( 7)Cl 5 2.07 0.53 0.104 101. BD*( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 1.40 0.10 0.024 101. BD*( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 1.40 0.10 0.024 101. BD*( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 17.70 0.27 0.154 101. BD*( 1) P 1 -Cl 5 /102. BD*( 1) P 1 -Cl 6 40.22 0.12 0.161 102. BD*( 1) P 1 -Cl 6 / 68. RY*( 1) F 4 0.63 1.62 0.107 102. BD*( 1) P 1 -Cl 6 / 88. RY*( 1)Cl 6 1.54 0.54 0.096 102. BD*( 1) P 1 -Cl 6 / 90. RY*( 3)Cl 6 1.47 0.66 0.105 102. BD*( 1) P 1 -Cl 6 / 94. RY*( 7)Cl 6 1.62 0.71 0.114 102. BD*( 1) P 1 -Cl 6 / 95. RY*( 8)Cl 6 0.88 0.70 0.083 102. BD*( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 26.75 0.15 0.145 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3PCl2) 1. BD ( 1) P 1 - F 2 1.95616 -0.97663 100(g),102(g),101(g) 2. BD ( 1) P 1 - F 3 1.95616 -0.97663 100(g),102(g),101(g) 3. BD ( 1) P 1 - F 4 1.93045 -0.90538 98(g),99(g),102(g),101(g) 43(g) 4. BD ( 1) P 1 -Cl 5 1.90417 -0.66174 100(g),102(g),98(g),99(g) 68(v) 5. BD ( 1) P 1 -Cl 6 1.84806 -0.55432 98(g),99(g),100(g),101(g) 102(g),68(v) 6. CR ( 1) P 1 2.00000 -76.16408 7. CR ( 2) P 1 1.99981 -7.95065 100(g),98(g),99(g),102(g) 8. CR ( 3) P 1 1.99997 -4.96819 9. CR ( 4) P 1 1.99998 -4.96654 10. CR ( 5) P 1 1.99999 -4.96781 11. CR ( 1) F 2 1.99996 -24.53306 40(v),100(v) 12. CR ( 1) F 3 1.99996 -24.53306 40(v),100(v) 13. CR ( 1) F 4 1.99997 -24.49456 102(v),43(v) 14. CR ( 1)Cl 5 2.00000 -100.42056 15. CR ( 2)Cl 5 1.99975 -10.43258 39(v),98(v),99(v),100(v) 45(v) 16. CR ( 3)Cl 5 1.99993 -7.27443 17. CR ( 4)Cl 5 1.99998 -7.26905 18. CR ( 5)Cl 5 1.99999 -7.26845 19. CR ( 1)Cl 6 2.00000 -100.44270 100(v) 20. CR ( 2)Cl 6 1.99983 -10.33503 100(v),43(v) 21. CR ( 3)Cl 6 1.99998 -7.22908 22. CR ( 4)Cl 6 1.99995 -7.23485 23. CR ( 5)Cl 6 1.99999 -7.22782 24. LP ( 1) F 2 1.98629 -1.11791 44(v),101(v),99(v),45(v) 40(v),100(v),39(v) 25. LP ( 2) F 2 1.96538 -0.48486 100(v),102(v),41(v),42(v) 26. LP ( 3) F 2 1.91061 -0.47880 99(v),101(v),39(v),40(v) 27. LP ( 1) F 3 1.98629 -1.11791 44(v),101(v),98(v),45(v) 40(v),100(v),39(v) 28. LP ( 2) F 3 1.96538 -0.48486 100(v),102(v),41(v),42(v) 29. LP ( 3) F 3 1.91061 -0.47880 98(v),101(v),39(v),40(v) 30. LP ( 1) F 4 1.98587 -1.08664 102(v),43(v),98(v),99(v) 31. LP ( 2) F 4 1.95569 -0.44761 101(v),42(v),98(v),99(v) 39(v) 32. LP ( 3) F 4 1.94672 -0.44421 98(v),99(v),41(v) 33. LP ( 1)Cl 5 1.98805 -0.97065 98(v),99(v),39(v),45(v) 100(v),46(v) 34. LP ( 2)Cl 5 1.97138 -0.37774 100(v),102(v),42(v) 35. LP ( 3)Cl 5 1.91286 -0.37187 98(v),99(v),40(v) 36. LP ( 1)Cl 6 1.98849 -0.94457 100(v),43(v),98(v),99(v) 37. LP ( 2)Cl 6 1.96773 -0.34398 101(v),42(v),98(v),99(v) 38. LP ( 3)Cl 6 1.95918 -0.33972 98(v),99(v),41(v) 39. RY*( 1) P 1 0.04366 0.46274 40. RY*( 2) P 1 0.03742 0.59714 41. RY*( 3) P 1 0.01832 0.58589 42. RY*( 4) P 1 0.01809 0.55793 43. RY*( 5) P 1 0.01362 0.32293 44. RY*( 6) P 1 0.00603 0.42711 45. RY*( 7) P 1 0.00507 0.44010 46. RY*( 8) P 1 0.00132 0.54785 47. RY*( 9) P 1 0.00000 3.10345 48. RY*( 1) F 2 0.00068 1.88383 49. RY*( 2) F 2 0.00020 1.75028 50. RY*( 3) F 2 0.00010 2.12967 51. RY*( 4) F 2 0.00007 1.81541 52. RY*( 5) F 2 0.00005 1.44487 53. RY*( 6) F 2 0.00002 1.96585 54. RY*( 7) F 2 0.00002 1.78029 55. RY*( 8) F 2 0.00002 3.44321 56. RY*( 9) F 2 0.00000 1.70646 57. RY*( 10) F 2 0.00001 2.03036 58. RY*( 1) F 3 0.00068 1.88383 59. RY*( 2) F 3 0.00020 1.75028 60. RY*( 3) F 3 0.00010 2.12967 61. RY*( 4) F 3 0.00007 1.81541 62. RY*( 5) F 3 0.00005 1.44487 63. RY*( 6) F 3 0.00002 1.96585 64. RY*( 7) F 3 0.00002 1.78029 65. RY*( 8) F 3 0.00002 3.44321 66. RY*( 9) F 3 0.00000 1.70646 67. RY*( 10) F 3 0.00001 2.03036 68. RY*( 1) F 4 0.00119 1.80380 69. RY*( 2) F 4 0.00035 2.31414 70. RY*( 3) F 4 0.00024 1.45030 71. RY*( 4) F 4 0.00014 1.68018 72. RY*( 5) F 4 0.00004 1.75898 73. RY*( 6) F 4 0.00001 3.54578 74. RY*( 7) F 4 0.00001 1.78502 75. RY*( 8) F 4 0.00001 1.79596 76. RY*( 9) F 4 0.00001 1.90656 77. RY*( 10) F 4 0.00001 1.73106 78. RY*( 1)Cl 5 0.00160 0.64842 79. RY*( 2)Cl 5 0.00089 0.81427 80. RY*( 3)Cl 5 0.00035 0.86435 81. RY*( 4)Cl 5 0.00025 0.93954 82. RY*( 5)Cl 5 0.00019 0.70509 83. RY*( 6)Cl 5 0.00010 0.47533 84. RY*( 7)Cl 5 0.00006 0.58790 85. RY*( 8)Cl 5 0.00004 0.67975 86. RY*( 9)Cl 5 0.00004 0.81674 87. RY*( 10)Cl 5 0.00000 4.08736 88. RY*( 1)Cl 6 0.00091 0.71555 89. RY*( 2)Cl 6 0.00062 0.82874 90. RY*( 3)Cl 6 0.00038 0.84255 91. RY*( 4)Cl 6 0.00026 0.50993 92. RY*( 5)Cl 6 0.00024 0.57692 93. RY*( 6)Cl 6 0.00012 0.69135 94. RY*( 7)Cl 6 0.00005 0.88977 95. RY*( 8)Cl 6 0.00005 0.88067 96. RY*( 9)Cl 6 0.00002 0.79740 97. RY*( 10)Cl 6 0.00000 4.14823 98. BD*( 1) P 1 - F 2 0.19547 0.15235 99(g),102(g),100(g),40(g) 39(g),44(g),48(g),101(g) 46(g) 99. BD*( 1) P 1 - F 3 0.19547 0.15235 98(g),102(g),100(g),40(g) 39(g),44(g),58(g),101(g) 46(g) 100. BD*( 1) P 1 - F 4 0.15801 0.32648 43(g),102(g),98(g),99(g) 101(g),94(v) 101. BD*( 1) P 1 -Cl 5 0.16140 0.05690 102(g),100(g),39(g),84(g) 78(g),45(g),81(g),98(g) 99(g) 102. BD*( 1) P 1 -Cl 6 0.14113 0.17961 98(g),99(g),101(g),100(g) 94(g),88(g),90(g),95(g) 68(v) ------------------------------- Total Lewis 74.99453 ( 98.6770%) Valence non-Lewis 0.85148 ( 1.1204%) Rydberg non-Lewis 0.15399 ( 0.2026%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-059|FOpt|RB3LYP|6-31G(d,p)|Cl2F3P1|J T3818|07-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity int egral=grid=ultrafine pop=(full,nbo)||Title Card Required||0,1|P,-1.121 080256,0.4911850316,-0.0074759301|F,-1.8911825912,-0.8886922792,-0.015 3415918|F,0.4589797172,0.468174583,-0.0153415919|F,-1.1078084599,0.468 1976069,-1.6116525781|Cl,-2.1433660704,2.261835975,-0.0520681302|Cl,-1 .087884603,0.433688475,2.1115316371||Version=EM64W-G09RevD.01|State=1- A'|HF=-1561.3484813|RMSD=5.201e-009|RMSF=6.080e-005|Dipole=-0.0969211, 0.1678722,-0.156684|Quadrupole=0.7791131,1.306926,-2.0860391,-0.457099 4,-0.0557472,0.0965569|PG=CS [SG(Cl2F1P1),X(F2)]||@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 21:12:28 2019. 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: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_ax+eq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-1.121080256,0.4911850316,-0.0074759301 F,0,-1.8911825912,-0.8886922792,-0.0153415918 F,0,0.4589797172,0.468174583,-0.0153415919 F,0,-1.1078084599,0.4681976069,-1.6116525781 Cl,0,-2.1433660704,2.261835975,-0.0520681302 Cl,0,-1.087884603,0.433688475,2.1115316371 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5802 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5802 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6044 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.0451 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.12 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3289 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 89.229 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.8185 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 89.3654 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 89.229 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 120.8185 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 89.3654 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 89.6985 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 93.044 calculate D2E/DX2 analytically ! ! A10 L(4,1,6,2,-1) 178.5944 calculate D2E/DX2 analytically ! ! A11 L(4,1,6,2,-2) 177.645 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -118.3463 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -177.8446 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,3) 118.3407 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) -88.9223 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -120.8296 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,4) 88.9223 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,5) 120.8296 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 15 0 -1.121080 0.491185 -0.007476 2 9 0 -1.891183 -0.888692 -0.015342 3 9 0 0.458980 0.468175 -0.015342 4 9 0 -1.107808 0.468198 -1.611653 5 17 0 -2.143366 2.261836 -0.052068 6 17 0 -1.087885 0.433688 2.111532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.580247 0.000000 3 F 1.580247 2.713734 0.000000 4 F 1.604396 2.236746 2.236746 0.000000 5 Cl 2.045058 3.160819 3.160819 2.592648 0.000000 6 Cl 2.120047 2.630127 2.630127 3.723397 3.022801 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 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 15 0 -0.342112 0.135297 0.000000 2 9 0 -1.072691 -0.214484 1.356867 3 9 0 -1.072691 -0.214484 -1.356867 4 9 0 -1.072691 1.563702 0.000000 5 17 0 1.473692 1.076104 0.000000 6 17 0 0.531857 -1.796225 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2476288 1.8568241 1.4151802 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.0589701640 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 102 RedAO= T EigKep= 3.43D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_ax+eq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (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') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=20862888. 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) = -1561.34848132 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 102 NOA= 38 NOB= 38 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=20814370. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.35D-14 5.56D-09 XBig12= 3.85D+01 3.91D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.35D-14 5.56D-09 XBig12= 5.12D+00 7.56D-01. 18 vectors produced by pass 2 Test12= 1.35D-14 5.56D-09 XBig12= 2.09D-01 1.24D-01. 18 vectors produced by pass 3 Test12= 1.35D-14 5.56D-09 XBig12= 4.55D-03 1.56D-02. 18 vectors produced by pass 4 Test12= 1.35D-14 5.56D-09 XBig12= 1.91D-05 1.15D-03. 18 vectors produced by pass 5 Test12= 1.35D-14 5.56D-09 XBig12= 7.11D-08 6.19D-05. 6 vectors produced by pass 6 Test12= 1.35D-14 5.56D-09 XBig12= 1.30D-10 2.47D-06. 3 vectors produced by pass 7 Test12= 1.35D-14 5.56D-09 XBig12= 1.19D-13 7.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-15 Solved reduced A of dimension 117 with 18 vectors. Isotropic polarizability for W= 0.000000 39.37 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') (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') (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 -- -101.59612-101.55576 -77.37356 -24.77318 -24.77318 Alpha occ. eigenvalues -- -24.73129 -9.51575 -9.47551 -7.27936 -7.27033 Alpha occ. eigenvalues -- -7.26864 -7.23861 -7.22958 -7.22952 -6.80967 Alpha occ. eigenvalues -- -4.97493 -4.97409 -4.97182 -1.30410 -1.26715 Alpha occ. eigenvalues -- -1.22172 -0.90989 -0.84564 -0.69700 -0.60080 Alpha occ. eigenvalues -- -0.57528 -0.56811 -0.51997 -0.50166 -0.49269 Alpha occ. eigenvalues -- -0.47521 -0.45514 -0.43305 -0.39593 -0.38503 Alpha occ. eigenvalues -- -0.37193 -0.33651 -0.32800 Alpha virt. eigenvalues -- -0.09662 0.01076 0.03350 0.09551 0.22640 Alpha virt. eigenvalues -- 0.25354 0.27888 0.30088 0.35740 0.40215 Alpha virt. eigenvalues -- 0.41849 0.44492 0.45356 0.48036 0.49529 Alpha virt. eigenvalues -- 0.52151 0.52965 0.55375 0.64137 0.70063 Alpha virt. eigenvalues -- 0.76583 0.81783 0.83582 0.84895 0.85385 Alpha virt. eigenvalues -- 0.88695 0.89377 0.90222 0.91067 1.10761 Alpha virt. eigenvalues -- 1.10801 1.14304 1.14849 1.16513 1.21607 Alpha virt. eigenvalues -- 1.25682 1.28785 1.35929 1.42023 1.44765 Alpha virt. eigenvalues -- 1.57236 1.70049 1.73946 1.74770 1.75608 Alpha virt. eigenvalues -- 1.76359 1.78516 1.82891 1.83332 1.90072 Alpha virt. eigenvalues -- 1.97097 2.00018 2.01421 2.02251 2.15254 Alpha virt. eigenvalues -- 2.59832 2.79157 2.84958 3.43290 4.08718 Alpha virt. eigenvalues -- 4.18623 4.21912 4.44237 4.65982 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59612-101.55576 -77.37356 -24.77318 -24.77318 1 1 P 1S 0.00000 0.00000 0.99626 0.00000 0.00002 2 2S -0.00001 -0.00001 0.01418 0.00000 -0.00001 3 2PX -0.00001 -0.00001 -0.00002 0.00000 0.00007 4 2PY 0.00000 0.00001 0.00001 0.00000 0.00004 5 2PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 6 3S 0.00006 -0.00001 -0.02684 0.00000 0.00030 7 3PX 0.00009 0.00006 0.00001 0.00000 -0.00027 8 3PY 0.00001 -0.00006 -0.00003 0.00000 -0.00022 9 3PZ 0.00000 0.00000 0.00000 0.00105 0.00000 10 4S -0.00016 -0.00019 0.00326 0.00000 -0.00291 11 4PX -0.00005 -0.00001 0.00048 0.00000 0.00041 12 4PY -0.00011 0.00009 -0.00044 0.00000 0.00041 13 4PZ 0.00000 0.00000 0.00000 -0.00131 0.00000 14 5XX 0.00003 0.00001 0.00943 0.00000 0.00021 15 5YY -0.00002 0.00008 0.00942 0.00000 0.00003 16 5ZZ -0.00001 -0.00003 0.00949 0.00000 0.00071 17 5XY 0.00005 -0.00004 0.00003 0.00000 0.00008 18 5XZ 0.00000 0.00000 0.00000 -0.00061 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00024 0.00000 20 2 F 1S 0.00001 -0.00001 0.00000 0.70210 0.70206 21 2S 0.00003 -0.00005 -0.00002 0.01368 0.01342 22 2PX 0.00001 -0.00001 -0.00003 0.00021 0.00024 23 2PY 0.00000 0.00000 -0.00003 0.00010 0.00012 24 2PZ 0.00000 0.00001 0.00010 -0.00044 -0.00040 25 3S -0.00008 0.00016 0.00040 0.01140 0.01233 26 3PX -0.00002 0.00000 0.00004 -0.00012 -0.00014 27 3PY 0.00000 0.00002 0.00009 -0.00004 -0.00007 28 3PZ 0.00001 -0.00004 -0.00025 0.00046 0.00003 29 4XX 0.00002 -0.00005 -0.00003 -0.00591 -0.00608 30 4YY 0.00003 -0.00005 0.00003 -0.00587 -0.00603 31 4ZZ 0.00003 -0.00004 -0.00017 -0.00615 -0.00617 32 4XY -0.00001 0.00000 -0.00004 -0.00003 -0.00004 33 4XZ 0.00000 -0.00001 0.00015 0.00017 0.00013 34 4YZ 0.00000 0.00000 0.00007 0.00008 0.00006 35 3 F 1S 0.00001 -0.00001 0.00000 -0.70210 0.70206 36 2S 0.00003 -0.00005 -0.00002 -0.01368 0.01342 37 2PX 0.00001 -0.00001 -0.00003 -0.00021 0.00024 38 2PY 0.00000 0.00000 -0.00003 -0.00010 0.00012 39 2PZ 0.00000 -0.00001 -0.00010 -0.00044 0.00040 40 3S -0.00008 0.00016 0.00040 -0.01140 0.01233 41 3PX -0.00002 0.00000 0.00004 0.00012 -0.00014 42 3PY 0.00000 0.00002 0.00009 0.00004 -0.00007 43 3PZ -0.00001 0.00004 0.00025 0.00046 -0.00003 44 4XX 0.00002 -0.00005 -0.00003 0.00591 -0.00608 45 4YY 0.00003 -0.00005 0.00003 0.00587 -0.00603 46 4ZZ 0.00003 -0.00004 -0.00017 0.00615 -0.00617 47 4XY -0.00001 0.00000 -0.00004 0.00003 -0.00004 48 4XZ 0.00000 0.00001 -0.00015 0.00017 -0.00013 49 4YZ 0.00000 0.00000 -0.00007 0.00008 -0.00006 50 4 F 1S -0.00002 0.00000 -0.00003 0.00000 -0.00002 51 2S -0.00008 0.00000 -0.00019 0.00000 -0.00026 52 2PX -0.00001 0.00000 -0.00004 0.00000 0.00000 53 2PY 0.00001 0.00000 0.00008 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00025 0.00001 0.00102 0.00000 0.00117 56 3PX 0.00001 0.00000 0.00012 0.00000 0.00005 57 3PY -0.00005 -0.00001 -0.00029 0.00000 -0.00004 58 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 59 4XX -0.00007 0.00000 -0.00013 0.00000 -0.00017 60 4YY -0.00006 -0.00001 -0.00030 0.00000 -0.00032 61 4ZZ -0.00008 0.00000 -0.00009 0.00000 -0.00029 62 4XY -0.00001 0.00001 0.00013 0.00000 -0.00003 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 65 5 Cl 1S 0.99600 0.00002 0.00000 0.00000 0.00000 66 2S 0.01517 0.00000 0.00000 0.00000 -0.00002 67 2PX -0.00004 0.00000 0.00001 0.00000 0.00001 68 2PY -0.00002 0.00000 0.00000 0.00000 0.00001 69 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 3S -0.02104 0.00003 0.00009 0.00000 -0.00012 71 3PX 0.00005 0.00001 -0.00016 0.00000 -0.00005 72 3PY 0.00003 0.00001 -0.00008 0.00000 -0.00002 73 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 74 4S 0.00169 -0.00003 -0.00021 0.00000 0.00055 75 4PX -0.00007 -0.00001 -0.00012 0.00000 -0.00028 76 4PY -0.00004 0.00002 0.00002 0.00000 -0.00017 77 4PZ 0.00000 0.00000 0.00000 0.00034 0.00000 78 5XX 0.00754 0.00000 0.00009 0.00000 0.00004 79 5YY 0.00755 -0.00002 0.00000 0.00000 -0.00002 80 5ZZ 0.00755 0.00000 -0.00001 0.00000 -0.00004 81 5XY -0.00001 0.00000 0.00004 0.00000 0.00005 82 5XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 83 5YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 84 6 Cl 1S -0.00002 0.99600 0.00000 0.00000 0.00000 85 2S 0.00000 0.01517 0.00002 0.00000 0.00000 86 2PX 0.00000 -0.00002 0.00001 0.00000 0.00000 87 2PY 0.00000 0.00004 -0.00002 0.00000 -0.00001 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00003 -0.02105 0.00004 0.00000 -0.00005 90 3PX 0.00000 0.00002 -0.00009 0.00000 -0.00003 91 3PY -0.00001 -0.00005 0.00018 0.00000 0.00006 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S -0.00007 0.00170 -0.00056 0.00000 0.00057 94 4PX -0.00001 -0.00003 0.00003 0.00000 -0.00013 95 4PY -0.00003 0.00008 -0.00012 0.00000 0.00021 96 4PZ 0.00000 0.00000 0.00000 0.00004 0.00000 97 5XX 0.00000 0.00755 0.00008 0.00000 0.00001 98 5YY -0.00002 0.00754 0.00016 0.00000 0.00005 99 5ZZ 0.00000 0.00755 0.00004 0.00000 -0.00001 100 5XY -0.00001 0.00001 -0.00007 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00005 0.00000 102 5YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -24.73129 -9.51575 -9.47551 -7.27936 -7.27033 1 1 P 1S 0.00000 -0.00003 -0.00002 0.00002 0.00000 2 2S -0.00007 -0.00025 -0.00011 -0.00017 0.00000 3 2PX 0.00007 0.00018 0.00005 -0.00033 0.00000 4 2PY -0.00013 0.00005 -0.00010 -0.00018 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00008 6 3S -0.00040 -0.00122 -0.00052 -0.00152 0.00000 7 3PX -0.00031 -0.00084 -0.00010 0.00104 0.00000 8 3PY 0.00057 -0.00014 0.00011 0.00056 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00030 10 4S -0.00021 0.00933 0.00507 -0.00410 0.00000 11 4PX 0.00091 0.00370 0.00184 -0.00136 0.00000 12 4PY -0.00195 0.00192 -0.00481 -0.00066 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00305 14 5XX 0.00021 -0.00056 -0.00029 0.00169 0.00000 15 5YY 0.00062 -0.00037 -0.00074 0.00085 0.00000 16 5ZZ 0.00006 0.00030 -0.00014 -0.00035 0.00000 17 5XY -0.00037 -0.00029 0.00024 0.00096 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00029 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 20 2 F 1S -0.00004 0.00015 0.00002 -0.00003 0.00015 21 2S -0.00002 0.00088 0.00005 -0.00025 0.00081 22 2PX 0.00001 0.00013 -0.00004 0.00002 -0.00002 23 2PY -0.00001 0.00006 0.00004 0.00002 -0.00001 24 2PZ -0.00001 0.00000 0.00000 0.00001 0.00003 25 3S 0.00020 -0.00305 -0.00056 0.00100 -0.00294 26 3PX -0.00003 -0.00072 0.00011 0.00019 -0.00006 27 3PY 0.00004 -0.00040 -0.00011 0.00005 -0.00003 28 3PZ 0.00004 0.00029 0.00003 -0.00032 0.00002 29 4XX -0.00001 0.00053 0.00003 -0.00006 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1.10680 23 2PY 1.17774 24 2PZ 1.02035 25 3S 0.92118 26 3PX 0.68075 27 3PY 0.71835 28 3PZ 0.59790 29 4XX 0.01891 30 4YY 0.01226 31 4ZZ 0.03571 32 4XY 0.00156 33 4XZ 0.00502 34 4YZ 0.00313 35 3 F 1S 1.99306 36 2S 0.96452 37 2PX 1.10680 38 2PY 1.17774 39 2PZ 1.02035 40 3S 0.92118 41 3PX 0.68075 42 3PY 0.71835 43 3PZ 0.59790 44 4XX 0.01891 45 4YY 0.01226 46 4ZZ 0.03571 47 4XY 0.00156 48 4XZ 0.00502 49 4YZ 0.00313 50 4 F 1S 1.99295 51 2S 0.96020 52 2PX 1.12760 53 2PY 1.02005 54 2PZ 1.16620 55 3S 0.91649 56 3PX 0.70960 57 3PY 0.60426 58 3PZ 0.74449 59 4XX 0.01903 60 4YY 0.03667 61 4ZZ 0.01288 62 4XY 0.00510 63 4XZ 0.00099 64 4YZ 0.00275 65 5 Cl 1S 1.99865 66 2S 1.98837 67 2PX 1.98949 68 2PY 1.99173 69 2PZ 1.99203 70 3S 1.47806 71 3PX 1.06411 72 3PY 1.26877 73 3PZ 1.28735 74 4S 0.54033 75 4PX 0.37441 76 4PY 0.54373 77 4PZ 0.60675 78 5XX 0.00562 79 5YY -0.01714 80 5ZZ -0.01956 81 5XY 0.00956 82 5XZ 0.00257 83 5YZ 0.00080 84 6 Cl 1S 1.99865 85 2S 1.98827 86 2PX 1.99175 87 2PY 1.98936 88 2PZ 1.99230 89 3S 1.46650 90 3PX 1.26501 91 3PY 1.04723 92 3PZ 1.31067 93 4S 0.55998 94 4PX 0.59929 95 4PY 0.40268 96 4PZ 0.64670 97 5XX -0.01777 98 5YY 0.00700 99 5ZZ -0.02191 100 5XY 0.00671 101 5XZ 0.00072 102 5YZ 0.00205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.479456 0.298491 0.298491 0.288821 0.216746 0.243457 2 F 0.298491 9.056726 -0.004181 -0.036568 -0.012711 -0.044530 3 F 0.298491 -0.004181 9.056726 -0.036568 -0.012711 -0.044530 4 F 0.288821 -0.036568 -0.036568 9.147713 -0.043793 -0.000365 5 Cl 0.216746 -0.012711 -0.012711 -0.043793 17.039242 -0.081131 6 Cl 0.243457 -0.044530 -0.044530 -0.000365 -0.081131 17.162303 Mulliken charges: 1 1 P 1.174539 2 F -0.257227 3 F -0.257227 4 F -0.319239 5 Cl -0.105642 6 Cl -0.235204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.174539 2 F -0.257227 3 F -0.257227 4 F -0.319239 5 Cl -0.105642 6 Cl -0.235204 APT charges: 1 1 P 2.685995 2 F -0.589967 3 F -0.589967 4 F -0.592793 5 Cl -0.428900 6 Cl -0.484369 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.685995 2 F -0.589967 3 F -0.589967 4 F -0.592793 5 Cl -0.428900 6 Cl -0.484369 Electronic spatial extent (au): = 851.5258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2668 Y= 0.5746 Z= 0.0000 Tot= 0.6335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7428 YY= -54.9892 ZZ= -52.3265 XY= 1.8536 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2767 YY= -1.9697 ZZ= 0.6930 XY= 1.8536 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.8126 YYY= 5.8252 ZZZ= 0.0000 XYY= -2.6247 XXY= 3.1734 XXZ= 0.0000 XZZ= -4.4731 YZZ= 3.6713 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.3083 YYYY= -452.8492 ZZZZ= -152.7013 XXXY= 5.4883 XXXZ= 0.0000 YYYX= -3.9344 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -128.1640 XXZZ= -83.2276 YYZZ= -102.2027 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2638 N-N= 5.350589701640D+02 E-N=-4.780711915276D+03 KE= 1.555270037361D+03 Symmetry A' KE= 1.327127315156D+03 Symmetry A" KE= 2.281427222048D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.596123 136.906683 2 O -101.555763 136.906648 3 O -77.373557 106.048006 4 O -24.773181 37.080019 5 O -24.773176 37.078982 6 O -24.731293 37.078479 7 O -9.515747 21.543987 8 O -9.475511 21.543989 9 O -7.279359 20.534299 10 O -7.270334 20.551216 11 O -7.268636 20.551963 12 O -7.238611 20.535128 13 O -7.229580 20.551709 14 O -7.229518 20.551258 15 O -6.809674 15.710451 16 O -4.974935 14.721509 17 O -4.974095 14.726117 18 O -4.971823 14.724736 19 O -1.304096 3.476923 20 O -1.267153 3.812829 21 O -1.221716 3.889776 22 O -0.909887 2.864662 23 O -0.845638 3.112578 24 O -0.696996 3.262839 25 O -0.600795 3.082867 26 O -0.575280 2.848489 27 O -0.568107 2.681482 28 O -0.519973 2.888775 29 O -0.501657 3.040874 30 O -0.492685 3.108057 31 O -0.475206 2.821936 32 O -0.455139 3.112851 33 O -0.433050 3.340124 34 O -0.395934 2.917872 35 O -0.385029 2.443422 36 O -0.371928 2.528073 37 O -0.336512 2.490833 38 O -0.327997 2.564575 39 V -0.096621 3.639896 40 V 0.010756 2.647769 41 V 0.033495 3.152923 42 V 0.095507 3.074188 43 V 0.226401 1.801099 44 V 0.253538 2.005757 45 V 0.278882 2.190195 46 V 0.300883 2.330969 47 V 0.357401 2.402847 48 V 0.402147 2.816413 49 V 0.418489 2.346231 50 V 0.444925 2.599620 51 V 0.453565 2.937548 52 V 0.480358 2.615410 53 V 0.495289 2.483350 54 V 0.521515 2.368112 55 V 0.529650 2.159859 56 V 0.553754 2.282121 57 V 0.641366 3.170995 58 V 0.700634 2.975528 59 V 0.765830 3.146278 60 V 0.817828 2.634944 61 V 0.835820 2.754201 62 V 0.848951 2.643608 63 V 0.853852 2.678792 64 V 0.886953 2.707053 65 V 0.893767 2.794350 66 V 0.902215 2.988097 67 V 0.910669 2.748005 68 V 1.107605 3.266625 69 V 1.108005 4.189191 70 V 1.143037 4.034294 71 V 1.148490 4.176592 72 V 1.165127 3.964001 73 V 1.216069 3.246471 74 V 1.256820 4.406935 75 V 1.287850 4.269848 76 V 1.359294 4.352160 77 V 1.420234 4.351220 78 V 1.447651 4.331165 79 V 1.572365 3.091438 80 V 1.700492 3.141886 81 V 1.739464 2.825455 82 V 1.747703 2.973356 83 V 1.756082 2.880956 84 V 1.763591 3.245322 85 V 1.785163 2.917964 86 V 1.828912 2.900048 87 V 1.833321 3.177505 88 V 1.900721 3.266261 89 V 1.970969 3.424842 90 V 2.000182 3.677708 91 V 2.014214 3.338072 92 V 2.022507 3.497732 93 V 2.152543 3.713545 94 V 2.598319 6.259948 95 V 2.791566 5.772436 96 V 2.849585 5.651456 97 V 3.432900 10.144910 98 V 4.087184 11.838105 99 V 4.186235 14.568835 100 V 4.219119 14.606940 101 V 4.442370 12.872493 102 V 4.659816 13.216440 Total kinetic energy from orbitals= 1.555270037361D+03 Exact polarizability: 41.447 2.103 47.986 0.000 0.000 28.676 Approx polarizability: 62.205 3.331 69.382 0.000 0.000 42.245 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 31740 in NPA, 41977 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.16408 2 P 1 S Cor( 2S) 1.99981 -7.95070 3 P 1 S Val( 3S) 0.96719 -0.49524 4 P 1 S Ryd( 4S) 0.00237 0.45873 5 P 1 S Ryd( 5S) 0.00003 3.15474 6 P 1 px Cor( 2p) 1.99997 -4.96820 7 P 1 px Val( 3p) 0.61840 -0.18403 8 P 1 px Ryd( 4p) 0.01444 0.29704 9 P 1 py Cor( 2p) 1.99998 -4.96654 10 P 1 py Val( 3p) 0.61705 -0.16003 11 P 1 py Ryd( 4p) 0.01368 0.32271 12 P 1 pz Cor( 2p) 1.99999 -4.96781 13 P 1 pz Val( 3p) 0.47438 -0.13586 14 P 1 pz Ryd( 4p) 0.01210 0.31284 15 P 1 dxy Ryd( 3d) 0.03092 0.69106 16 P 1 dxz Ryd( 3d) 0.01838 0.74419 17 P 1 dyz Ryd( 3d) 0.01900 0.61419 18 P 1 dx2y2 Ryd( 3d) 0.02628 0.62794 19 P 1 dz2 Ryd( 3d) 0.02621 0.76158 20 F 2 S Cor( 1S) 1.99996 -24.53256 21 F 2 S Val( 2S) 1.90361 -1.37996 22 F 2 S Ryd( 3S) 0.00060 1.82081 23 F 2 S Ryd( 4S) 0.00010 4.01471 24 F 2 px Val( 2p) 1.88128 -0.48856 25 F 2 px Ryd( 3p) 0.00014 1.41495 26 F 2 py Val( 2p) 1.94572 -0.47893 27 F 2 py Ryd( 3p) 0.00016 1.35626 28 F 2 pz Val( 2p) 1.79125 -0.51574 29 F 2 pz Ryd( 3p) 0.00024 1.61379 30 F 2 dxy Ryd( 3d) 0.00066 1.82852 31 F 2 dxz Ryd( 3d) 0.00220 2.09342 32 F 2 dyz Ryd( 3d) 0.00166 1.92466 33 F 2 dx2y2 Ryd( 3d) 0.00062 1.82115 34 F 2 dz2 Ryd( 3d) 0.00256 2.05492 35 F 3 S Cor( 1S) 1.99996 -24.53256 36 F 3 S Val( 2S) 1.90361 -1.37996 37 F 3 S Ryd( 3S) 0.00060 1.82081 38 F 3 S Ryd( 4S) 0.00010 4.01471 39 F 3 px Val( 2p) 1.88128 -0.48856 40 F 3 px Ryd( 3p) 0.00014 1.41495 41 F 3 py Val( 2p) 1.94572 -0.47893 42 F 3 py Ryd( 3p) 0.00016 1.35626 43 F 3 pz Val( 2p) 1.79125 -0.51574 44 F 3 pz Ryd( 3p) 0.00024 1.61379 45 F 3 dxy Ryd( 3d) 0.00066 1.82852 46 F 3 dxz Ryd( 3d) 0.00220 2.09342 47 F 3 dyz Ryd( 3d) 0.00166 1.92466 48 F 3 dx2y2 Ryd( 3d) 0.00062 1.82115 49 F 3 dz2 Ryd( 3d) 0.00256 2.05492 50 F 4 S Cor( 1S) 1.99997 -24.49414 51 F 4 S Val( 2S) 1.90499 -1.34056 52 F 4 S Ryd( 3S) 0.00135 1.83030 53 F 4 S Ryd( 4S) 0.00019 3.44993 54 F 4 px Val( 2p) 1.91129 -0.45358 55 F 4 px Ryd( 3p) 0.00021 1.44215 56 F 4 py Val( 2p) 1.79487 -0.47834 57 F 4 py Ryd( 3p) 0.00019 1.89508 58 F 4 pz Val( 2p) 1.94476 -0.44267 59 F 4 pz Ryd( 3p) 0.00019 1.28610 60 F 4 dxy Ryd( 3d) 0.00219 2.12618 61 F 4 dxz Ryd( 3d) 0.00052 1.83273 62 F 4 dyz Ryd( 3d) 0.00150 1.91091 63 F 4 dx2y2 Ryd( 3d) 0.00207 2.03032 64 F 4 dz2 Ryd( 3d) 0.00082 1.96113 65 Cl 5 S Cor( 1S) 2.00000 -100.42055 66 Cl 5 S Cor( 2S) 1.99975 -10.43162 67 Cl 5 S Val( 3S) 1.90900 -1.05177 68 Cl 5 S Ryd( 4S) 0.00121 0.48300 69 Cl 5 S Ryd( 5S) 0.00002 4.15686 70 Cl 5 px Cor( 2p) 1.99993 -7.27444 71 Cl 5 px Val( 3p) 1.53717 -0.37620 72 Cl 5 px Ryd( 4p) 0.00091 0.63629 73 Cl 5 py Cor( 2p) 1.99998 -7.26905 74 Cl 5 py Val( 3p) 1.84914 -0.37260 75 Cl 5 py Ryd( 4p) 0.00039 0.53042 76 Cl 5 pz Cor( 2p) 1.99999 -7.26844 77 Cl 5 pz Val( 3p) 1.91086 -0.37176 78 Cl 5 pz Ryd( 4p) 0.00017 0.49927 79 Cl 5 dxy Ryd( 3d) 0.00425 0.91686 80 Cl 5 dxz Ryd( 3d) 0.00177 0.83615 81 Cl 5 dyz Ryd( 3d) 0.00053 0.82087 82 Cl 5 dx2y2 Ryd( 3d) 0.00293 0.88299 83 Cl 5 dz2 Ryd( 3d) 0.00141 0.86195 84 Cl 6 S Cor( 1S) 2.00000 -100.44269 85 Cl 6 S Cor( 2S) 1.99983 -10.33430 86 Cl 6 S Val( 3S) 1.92028 -1.01773 87 Cl 6 S Ryd( 4S) 0.00104 0.52405 88 Cl 6 S Ryd( 5S) 0.00001 4.20328 89 Cl 6 px Cor( 2p) 1.99998 -7.22907 90 Cl 6 px Val( 3p) 1.88119 -0.34025 91 Cl 6 px Ryd( 4p) 0.00030 0.55178 92 Cl 6 py Cor( 2p) 1.99995 -7.23487 93 Cl 6 py Val( 3p) 1.54308 -0.34278 94 Cl 6 py Ryd( 4p) 0.00047 0.70133 95 Cl 6 pz Cor( 2p) 1.99999 -7.22780 96 Cl 6 pz Val( 3p) 1.95816 -0.33952 97 Cl 6 pz Ryd( 4p) 0.00031 0.48846 98 Cl 6 dxy Ryd( 3d) 0.00314 0.91234 99 Cl 6 dxz Ryd( 3d) 0.00033 0.85641 100 Cl 6 dyz Ryd( 3d) 0.00127 0.85798 101 Cl 6 dx2y2 Ryd( 3d) 0.00287 0.90171 102 Cl 6 dz2 Ryd( 3d) 0.00156 0.88810 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.15981 9.99975 2.67702 0.16342 12.84019 F 2 -0.53077 1.99996 7.52186 0.00895 9.53077 F 3 -0.53077 1.99996 7.52186 0.00895 9.53077 F 4 -0.56511 1.99997 7.55591 0.00923 9.56511 Cl 5 -0.21942 9.99965 7.20618 0.01360 17.21942 Cl 6 -0.31374 9.99975 7.30271 0.01128 17.31374 ======================================================================= * Total * 0.00000 35.99904 39.78553 0.21543 76.00000 Natural Population -------------------------------------------------------- Core 35.99904 ( 99.9973% of 36) Valence 39.78553 ( 99.4638% of 40) Natural Minimal Basis 75.78457 ( 99.7165% of 76) Natural Rydberg Basis 0.21543 ( 0.2835% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.97)3p( 1.71)3d( 0.12)4p( 0.04) F 2 [core]2S( 1.90)2p( 5.62)3d( 0.01) F 3 [core]2S( 1.90)2p( 5.62)3d( 0.01) F 4 [core]2S( 1.90)2p( 5.65)3d( 0.01) Cl 5 [core]3S( 1.91)3p( 5.30)3d( 0.01) Cl 6 [core]3S( 1.92)3p( 5.38)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 74.99453 1.00547 18 5 0 15 1 5 0.08 2(2) 1.90 74.99453 1.00547 18 5 0 15 1 5 0.08 3(1) 1.80 74.99453 1.00547 18 5 0 15 0 5 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 35.99904 ( 99.997% of 36) Valence Lewis 38.99549 ( 97.489% of 40) ================== ============================ Total Lewis 74.99453 ( 98.677% of 76) ----------------------------------------------------- Valence non-Lewis 0.85148 ( 1.120% of 76) Rydberg non-Lewis 0.15399 ( 0.203% of 76) ================== ============================ Total non-Lewis 1.00547 ( 1.323% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95616) BD ( 1) P 1 - F 2 ( 16.40%) 0.4050* P 1 s( 20.95%)p 3.16( 66.14%)d 0.62( 12.91%) 0.0000 0.0000 0.4576 0.0058 0.0029 0.0000 -0.3637 -0.0194 0.0000 -0.1946 0.0007 0.0000 0.6999 0.0331 0.2119 -0.0820 -0.0485 0.1579 0.2240 ( 83.60%) 0.9143* F 2 s( 25.79%)p 2.87( 74.03%)d 0.01( 0.18%) 0.0000 0.5078 0.0021 -0.0064 0.4086 -0.0023 0.1888 -0.0028 -0.7332 0.0067 0.0087 -0.0293 -0.0132 0.0075 0.0262 2. (1.95616) BD ( 1) P 1 - F 3 ( 16.40%) 0.4050* P 1 s( 20.95%)p 3.16( 66.14%)d 0.62( 12.91%) 0.0000 0.0000 0.4576 0.0058 0.0029 0.0000 -0.3637 -0.0194 0.0000 -0.1946 0.0007 0.0000 -0.6999 -0.0331 0.2119 0.0820 0.0485 0.1579 0.2240 ( 83.60%) 0.9143* F 3 s( 25.79%)p 2.87( 74.03%)d 0.01( 0.18%) 0.0000 0.5078 0.0021 -0.0064 0.4086 -0.0023 0.1888 -0.0028 0.7332 -0.0067 0.0087 0.0293 0.0132 0.0075 0.0262 3. (1.93045) BD ( 1) P 1 - F 4 ( 14.42%) 0.3797* P 1 s( 18.76%)p 2.80( 52.60%)d 1.53( 28.64%) 0.0000 0.0000 0.4324 -0.0259 -0.0016 0.0000 -0.3085 -0.0277 0.0000 0.6555 0.0171 0.0000 0.0000 0.0000 -0.3595 0.0000 0.0000 -0.2844 -0.2761 ( 85.58%) 0.9251* F 4 s( 25.92%)p 2.85( 73.92%)d 0.01( 0.16%) 0.0000 0.5090 0.0089 -0.0028 0.3915 -0.0022 -0.7654 0.0079 0.0000 0.0000 -0.0285 0.0000 0.0000 -0.0198 -0.0203 4. (1.90417) BD ( 1) P 1 -Cl 5 ( 32.14%) 0.5669* P 1 s( 21.04%)p 3.03( 63.72%)d 0.72( 15.25%) 0.0000 0.0000 0.4585 0.0146 -0.0010 0.0000 0.7189 0.0608 0.0000 0.3384 0.0457 0.0000 0.0000 0.0000 0.2993 0.0000 0.0000 0.2382 0.0784 ( 67.86%) 0.8238*Cl 5 s( 12.18%)p 7.17( 87.32%)d 0.04( 0.50%) 0.0000 0.0000 0.3486 0.0165 -0.0008 0.0000 -0.8263 0.0146 0.0000 -0.4362 0.0053 0.0000 0.0000 0.0000 0.0525 0.0000 0.0000 0.0340 -0.0324 5. (1.84806) BD ( 1) P 1 -Cl 6 ( 26.49%) 0.5147* P 1 s( 18.39%)p 2.58( 47.45%)d 1.86( 34.16%) 0.0000 0.0000 0.4288 0.0006 -0.0022 0.0000 0.3158 0.0029 0.0000 -0.6097 -0.0550 0.0000 0.0000 0.0000 -0.3989 0.0000 0.0000 -0.3015 -0.3026 ( 73.51%) 0.8574*Cl 6 s( 11.43%)p 7.71( 88.12%)d 0.04( 0.44%) 0.0000 0.0000 0.3378 0.0154 0.0014 0.0000 -0.3856 0.0081 0.0000 0.8557 -0.0120 0.0000 0.0000 0.0000 -0.0420 0.0000 0.0000 -0.0396 -0.0334 6. (2.00000) CR ( 1) P 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 7. (1.99981) CR ( 2) P 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 8. (1.99997) CR ( 3) P 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 9. (1.99998) CR ( 4) P 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 10. (1.99999) CR ( 5) P 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 11. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99997) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 5 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 15. (1.99975) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99993) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99998) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 5)Cl 5 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 6 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 20. (1.99983) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 6 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98629) LP ( 1) F 2 s( 73.42%)p 0.36( 26.57%)d 0.00( 0.01%) -0.0001 0.8568 -0.0019 0.0029 -0.1845 0.0027 -0.1971 0.0012 0.4391 -0.0048 -0.0025 0.0063 0.0060 0.0001 -0.0067 25. (1.96538) LP ( 2) F 2 s( 0.77%)p99.99( 99.13%)d 0.13( 0.10%) 0.0000 0.0877 -0.0006 0.0003 -0.4531 -0.0017 0.8858 0.0035 0.0363 0.0001 0.0107 0.0126 -0.0246 -0.0127 -0.0001 26. (1.91061) LP ( 3) F 2 s( 0.02%)p99.99( 99.87%)d 7.02( 0.12%) 0.0000 0.0129 0.0010 0.0001 -0.7697 -0.0031 -0.3738 -0.0015 -0.5162 -0.0025 -0.0116 0.0143 0.0072 -0.0096 0.0262 27. (1.98629) LP ( 1) F 3 s( 73.42%)p 0.36( 26.57%)d 0.00( 0.01%) -0.0001 0.8568 -0.0019 0.0029 -0.1845 0.0027 -0.1971 0.0012 -0.4391 0.0048 -0.0025 -0.0063 -0.0060 0.0001 -0.0067 28. (1.96538) LP ( 2) F 3 s( 0.77%)p99.99( 99.13%)d 0.13( 0.10%) 0.0000 0.0877 -0.0006 0.0003 -0.4531 -0.0017 0.8858 0.0035 -0.0363 -0.0001 0.0107 -0.0126 0.0246 -0.0127 -0.0001 29. (1.91061) LP ( 3) F 3 s( 0.02%)p99.99( 99.87%)d 7.02( 0.12%) 0.0000 0.0129 0.0010 0.0001 -0.7697 -0.0031 -0.3738 -0.0015 0.5162 0.0025 -0.0116 -0.0143 -0.0072 -0.0096 0.0262 30. (1.98587) LP ( 1) F 4 s( 73.84%)p 0.35( 26.14%)d 0.00( 0.01%) -0.0001 0.8593 -0.0061 0.0008 -0.1815 0.0008 0.4780 -0.0018 0.0000 0.0000 0.0067 0.0000 0.0000 0.0070 0.0054 31. (1.95569) LP ( 2) F 4 s( 0.23%)p99.99( 99.67%)d 0.43( 0.10%) 0.0000 0.0483 -0.0005 0.0001 -0.9014 -0.0040 -0.4290 -0.0014 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0257 0.0000 32. (1.94672) LP ( 3) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0019 0.0000 0.0158 -0.0275 0.0000 0.0000 33. (1.98805) LP ( 1)Cl 5 s( 86.70%)p 0.15( 13.30%)d 0.00( 0.01%) 0.0000 -0.0003 0.9311 -0.0053 0.0002 0.0002 0.3593 -0.0017 0.0001 0.0622 -0.0008 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0052 0.0040 34. (1.97138) LP ( 2)Cl 5 s( 1.12%)p88.48( 98.83%)d 0.05( 0.05%) 0.0000 0.0000 0.1057 0.0000 -0.0001 0.0001 -0.4289 0.0002 0.0000 0.8969 0.0035 0.0000 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0191 0.0005 35. (1.91286) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9995 0.0055 0.0000 -0.0280 -0.0150 0.0000 0.0000 36. (1.98849) LP ( 1)Cl 6 s( 88.09%)p 0.14( 11.91%)d 0.00( 0.00%) 0.0000 -0.0003 0.9385 -0.0048 -0.0003 0.0001 0.2053 -0.0007 -0.0002 -0.2773 0.0017 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0024 0.0029 37. (1.96773) LP ( 2)Cl 6 s( 0.48%)p99.99( 99.47%)d 0.11( 0.05%) 0.0000 0.0000 0.0689 -0.0003 0.0000 0.0001 -0.8988 -0.0049 0.0000 -0.4322 -0.0037 0.0000 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0167 -0.0005 38. (1.95918) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0029 0.0000 -0.0076 0.0213 0.0000 0.0000 39. (0.04366) RY*( 1) P 1 s( 0.08%)p99.99( 35.01%)d99.99( 64.91%) 0.0000 0.0000 0.0087 0.0121 0.0243 0.0000 0.1493 -0.5047 0.0000 0.0741 -0.2601 0.0000 0.0000 0.0000 -0.2748 0.0000 0.0000 -0.2809 0.7033 40. (0.03742) RY*( 2) P 1 s( 0.00%)p 1.00( 29.31%)d 2.41( 70.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1391 -0.5232 0.0000 0.7044 0.4591 0.0000 0.0000 41. (0.01832) RY*( 3) P 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.0172 0.0000 -0.5363 0.8439 0.0000 0.0000 42. (0.01809) RY*( 4) P 1 s( 0.61%)p 3.17( 1.92%)d99.99( 97.47%) 0.0000 0.0000 0.0029 0.0766 0.0133 0.0000 -0.0061 0.0577 0.0000 0.0151 -0.1249 0.0000 0.0000 0.0000 -0.6245 0.0000 0.0000 0.7628 0.0538 43. (0.01362) RY*( 5) P 1 s( 4.27%)p21.85( 93.39%)d 0.55( 2.33%) 0.0000 0.0000 0.0044 0.2067 0.0040 0.0000 -0.0241 0.4600 0.0000 0.0499 -0.8481 0.0000 0.0000 0.0000 0.1056 0.0000 0.0000 -0.1100 0.0099 44. (0.00603) RY*( 6) P 1 s( 0.00%)p 1.00( 72.47%)d 0.38( 27.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0312 0.8507 0.0000 0.4504 0.2691 0.0000 0.0000 45. (0.00507) RY*( 7) P 1 s( 8.35%)p 7.42( 61.99%)d 3.55( 29.66%) 0.0000 0.0000 0.0028 0.2886 0.0153 0.0000 0.0212 0.6571 0.0000 0.0082 0.4330 0.0000 0.0000 0.0000 -0.2201 0.0000 0.0000 -0.2198 0.4470 46. (0.00132) RY*( 8) P 1 s( 86.78%)p 0.11( 9.80%)d 0.04( 3.42%) 0.0000 0.0000 -0.0033 0.9305 -0.0440 0.0000 -0.0181 -0.3052 0.0000 0.0000 0.0672 0.0000 0.0000 0.0000 0.0820 0.0000 0.0000 0.0200 -0.1646 47. (0.00000) RY*( 9) P 1 s( 99.82%)p 0.00( 0.03%)d 0.00( 0.15%) 48. (0.00068) RY*( 1) F 2 s( 83.83%)p 0.15( 12.22%)d 0.05( 3.95%) 0.0000 0.0027 0.9111 0.0904 0.0055 0.2081 0.0028 -0.0319 -0.0070 -0.2789 -0.0146 0.1603 0.0517 -0.0373 -0.0975 49. (0.00020) RY*( 2) F 2 s( 3.58%)p16.26( 58.29%)d10.64( 38.13%) 0.0000 -0.0070 -0.1070 0.1561 -0.0118 0.4478 0.0040 -0.5782 0.0153 -0.2182 0.2824 -0.2622 0.0863 0.2955 0.3714 50. (0.00010) RY*( 3) F 2 s( 0.94%)p66.63( 62.34%)d39.25( 36.73%) 51. (0.00007) RY*( 4) F 2 s( 2.12%)p20.27( 43.07%)d25.79( 54.80%) 52. (0.00005) RY*( 5) F 2 s( 13.74%)p 4.02( 55.19%)d 2.26( 31.07%) 53. (0.00002) RY*( 6) F 2 s( 1.61%)p 2.98( 4.81%)d57.96( 93.57%) 54. (0.00002) RY*( 7) F 2 s( 0.22%)p 2.46( 0.54%)d99.99( 99.24%) 55. (0.00002) RY*( 8) F 2 s( 76.30%)p 0.16( 11.99%)d 0.15( 11.71%) 56. (0.00000) RY*( 9) F 2 s( 7.75%)p 5.44( 42.15%)d 6.47( 50.11%) 57. (0.00001) RY*(10) F 2 s( 9.91%)p 0.99( 9.81%)d 8.10( 80.28%) 58. (0.00068) RY*( 1) F 3 s( 83.83%)p 0.15( 12.22%)d 0.05( 3.95%) 0.0000 0.0027 0.9111 0.0904 0.0055 0.2081 0.0028 -0.0319 0.0070 0.2789 -0.0146 -0.1603 -0.0517 -0.0373 -0.0975 59. (0.00020) RY*( 2) F 3 s( 3.58%)p16.26( 58.29%)d10.64( 38.13%) 0.0000 -0.0070 -0.1070 0.1561 -0.0118 0.4478 0.0040 -0.5782 -0.0153 0.2182 0.2824 0.2622 -0.0863 0.2955 0.3714 60. (0.00010) RY*( 3) F 3 s( 0.94%)p66.63( 62.34%)d39.25( 36.73%) 61. (0.00007) RY*( 4) F 3 s( 2.12%)p20.27( 43.07%)d25.79( 54.80%) 62. (0.00005) RY*( 5) F 3 s( 13.74%)p 4.02( 55.19%)d 2.26( 31.07%) 63. (0.00002) RY*( 6) F 3 s( 1.61%)p 2.98( 4.81%)d57.96( 93.57%) 64. (0.00002) RY*( 7) F 3 s( 0.22%)p 2.46( 0.54%)d99.99( 99.24%) 65. (0.00002) RY*( 8) F 3 s( 76.30%)p 0.16( 11.99%)d 0.15( 11.71%) 66. (0.00000) RY*( 9) F 3 s( 7.75%)p 5.44( 42.15%)d 6.47( 50.11%) 67. (0.00001) RY*(10) F 3 s( 9.91%)p 0.99( 9.81%)d 8.10( 80.28%) 68. (0.00119) RY*( 1) F 4 s( 87.69%)p 0.02( 1.44%)d 0.12( 10.86%) 0.0000 0.0046 0.9351 0.0499 0.0029 0.0325 -0.0032 -0.1155 0.0000 0.0000 0.2392 0.0000 0.0000 0.1160 0.1949 69. (0.00035) RY*( 2) F 4 s( 46.87%)p 0.99( 46.26%)d 0.15( 6.87%) 0.0000 -0.0010 -0.0071 0.6846 -0.0034 0.6299 0.0024 -0.2564 0.0000 0.0000 -0.0999 0.0000 0.0000 -0.0769 -0.2298 70. (0.00024) RY*( 3) F 4 s( 0.00%)p 1.00( 77.20%)d 0.30( 22.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0058 0.8786 0.0000 -0.3319 -0.3432 0.0000 0.0000 71. (0.00014) RY*( 4) F 4 s( 9.63%)p 6.38( 61.47%)d 3.00( 28.90%) 0.0000 0.0001 -0.0550 0.3054 0.0042 -0.5063 0.0018 -0.5986 0.0000 0.0000 -0.2644 0.0000 0.0000 -0.2556 0.3921 72. (0.00004) RY*( 5) F 4 s( 8.02%)p 2.34( 18.79%)d 9.12( 73.19%) 73. (0.00001) RY*( 6) F 4 s( 36.65%)p 1.14( 41.89%)d 0.59( 21.45%) 74. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 12.59%)d 6.94( 87.41%) 75. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 10.31%)d 8.70( 89.69%) 76. (0.00001) RY*( 9) F 4 s( 0.22%)p 1.19( 0.26%)d99.99( 99.52%) 77. (0.00001) RY*(10) F 4 s( 10.91%)p 2.77( 30.16%)d 5.40( 58.93%) 78. (0.00160) RY*( 1)Cl 5 s( 32.79%)p 1.33( 43.62%)d 0.72( 23.58%) 0.0000 0.0000 0.0071 0.5715 0.0358 0.0000 -0.0126 -0.6032 0.0000 -0.0162 -0.2684 0.0000 0.0000 0.0000 -0.4329 0.0000 0.0000 0.1976 0.0969 79. (0.00089) RY*( 2)Cl 5 s( 2.57%)p 8.24( 21.22%)d29.60( 76.20%) 0.0000 0.0000 0.0034 0.1600 0.0121 0.0000 -0.0195 -0.1778 0.0000 0.0140 -0.4243 0.0000 0.0000 0.0000 0.4009 0.0000 0.0000 -0.7657 0.1225 80. (0.00035) RY*( 3)Cl 5 s( 0.00%)p 1.00( 8.23%)d11.15( 91.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0321 -0.2851 0.0000 0.8506 0.4407 0.0000 0.0000 81. (0.00025) RY*( 4)Cl 5 s( 6.80%)p 5.41( 36.82%)d 8.29( 56.38%) 0.0000 0.0000 0.0108 0.1929 -0.1752 0.0000 -0.0329 0.5959 0.0000 -0.0195 -0.1080 0.0000 0.0000 0.0000 -0.5170 0.0000 0.0000 -0.2324 0.4924 82. (0.00019) RY*( 5)Cl 5 s( 1.33%)p29.73( 39.49%)d44.55( 59.18%) 0.0000 0.0000 0.0066 0.1150 -0.0035 0.0000 -0.0205 -0.1367 0.0000 -0.0065 0.6130 0.0000 0.0000 0.0000 -0.3738 0.0000 0.0000 -0.5427 -0.3968 83. (0.00010) RY*( 6)Cl 5 s( 0.00%)p 1.00( 91.87%)d 0.09( 8.13%) 84. (0.00006) RY*( 7)Cl 5 s( 55.09%)p 0.35( 19.12%)d 0.47( 25.79%) 85. (0.00004) RY*( 8)Cl 5 s( 5.88%)p 6.68( 39.31%)d 9.32( 54.81%) 86. (0.00004) RY*( 9)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 87. (0.00000) RY*(10)Cl 5 s( 95.54%)p 0.01( 0.97%)d 0.04( 3.50%) 88. (0.00091) RY*( 1)Cl 6 s( 47.59%)p 0.32( 15.46%)d 0.78( 36.95%) 0.0000 0.0000 0.0066 0.6895 -0.0207 0.0000 0.0027 -0.1415 0.0000 0.0195 0.3663 0.0000 0.0000 0.0000 -0.1432 0.0000 0.0000 0.5519 0.2107 89. (0.00062) RY*( 2)Cl 6 s( 0.00%)p 1.00( 21.74%)d 3.60( 78.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.4659 0.0000 -0.5692 0.6772 0.0000 0.0000 90. (0.00038) RY*( 3)Cl 6 s( 7.06%)p 0.60( 4.25%)d12.55( 88.68%) 0.0000 0.0000 0.0083 0.2525 -0.0827 0.0000 -0.0285 -0.1307 0.0000 0.0190 0.1558 0.0000 0.0000 0.0000 0.8961 0.0000 0.0000 -0.2667 0.1129 91. (0.00026) RY*( 4)Cl 6 s( 12.12%)p 6.48( 78.53%)d 0.77( 9.35%) 0.0000 0.0000 -0.0025 0.3433 -0.0578 0.0000 0.0096 -0.4693 0.0000 -0.0116 -0.7515 0.0000 0.0000 0.0000 -0.1180 0.0000 0.0000 -0.1690 0.2259 92. (0.00024) RY*( 5)Cl 6 s( 0.00%)p 1.00( 62.93%)d 0.59( 37.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.7932 0.0000 0.0706 0.6047 0.0000 0.0000 93. (0.00012) RY*( 6)Cl 6 s( 9.22%)p 8.68( 79.97%)d 1.17( 10.82%) 0.0000 0.0000 0.0009 0.2678 -0.1430 0.0000 0.0000 0.7663 0.0000 -0.0016 -0.4609 0.0000 0.0000 0.0000 0.1900 0.0000 0.0000 0.2495 -0.0989 94. (0.00005) RY*( 7)Cl 6 s( 19.19%)p 0.82( 15.70%)d 3.39( 65.10%) 95. (0.00005) RY*( 8)Cl 6 s( 7.24%)p 0.71( 5.11%)d12.11( 87.65%) 96. (0.00002) RY*( 9)Cl 6 s( 0.00%)p 1.00( 15.38%)d 5.50( 84.62%) 97. (0.00000) RY*(10)Cl 6 s( 97.58%)p 0.02( 1.47%)d 0.01( 0.94%) 98. (0.19547) BD*( 1) P 1 - F 2 ( 83.60%) 0.9143* P 1 s( 20.95%)p 3.16( 66.14%)d 0.62( 12.91%) 0.0000 0.0000 0.4576 0.0058 0.0029 0.0000 -0.3637 -0.0194 0.0000 -0.1946 0.0007 0.0000 0.6999 0.0331 0.2119 -0.0820 -0.0485 0.1579 0.2240 ( 16.40%) -0.4050* F 2 s( 25.79%)p 2.87( 74.03%)d 0.01( 0.18%) 0.0000 0.5078 0.0021 -0.0064 0.4086 -0.0023 0.1888 -0.0028 -0.7332 0.0067 0.0087 -0.0293 -0.0132 0.0075 0.0262 99. (0.19547) BD*( 1) P 1 - F 3 ( 83.60%) 0.9143* P 1 s( 20.95%)p 3.16( 66.14%)d 0.62( 12.91%) 0.0000 0.0000 0.4576 0.0058 0.0029 0.0000 -0.3637 -0.0194 0.0000 -0.1946 0.0007 0.0000 -0.6999 -0.0331 0.2119 0.0820 0.0485 0.1579 0.2240 ( 16.40%) -0.4050* F 3 s( 25.79%)p 2.87( 74.03%)d 0.01( 0.18%) 0.0000 0.5078 0.0021 -0.0064 0.4086 -0.0023 0.1888 -0.0028 0.7332 -0.0067 0.0087 0.0293 0.0132 0.0075 0.0262 100. (0.15801) BD*( 1) P 1 - F 4 ( 85.58%) 0.9251* P 1 s( 18.76%)p 2.80( 52.60%)d 1.53( 28.64%) 0.0000 0.0000 0.4324 -0.0259 -0.0016 0.0000 -0.3085 -0.0277 0.0000 0.6555 0.0171 0.0000 0.0000 0.0000 -0.3595 0.0000 0.0000 -0.2844 -0.2761 ( 14.42%) -0.3797* F 4 s( 25.92%)p 2.85( 73.92%)d 0.01( 0.16%) 0.0000 0.5090 0.0089 -0.0028 0.3915 -0.0022 -0.7654 0.0079 0.0000 0.0000 -0.0285 0.0000 0.0000 -0.0198 -0.0203 101. (0.16140) BD*( 1) P 1 -Cl 5 ( 67.86%) 0.8238* P 1 s( 21.04%)p 3.03( 63.72%)d 0.72( 15.25%) 0.0000 0.0000 0.4585 0.0146 -0.0010 0.0000 0.7189 0.0608 0.0000 0.3384 0.0457 0.0000 0.0000 0.0000 0.2993 0.0000 0.0000 0.2382 0.0784 ( 32.14%) -0.5669*Cl 5 s( 12.18%)p 7.17( 87.32%)d 0.04( 0.50%) 0.0000 0.0000 0.3486 0.0165 -0.0008 0.0000 -0.8263 0.0146 0.0000 -0.4362 0.0053 0.0000 0.0000 0.0000 0.0525 0.0000 0.0000 0.0340 -0.0324 102. (0.14113) BD*( 1) P 1 -Cl 6 ( 73.51%) 0.8574* P 1 s( 18.39%)p 2.58( 47.45%)d 1.86( 34.16%) 0.0000 0.0000 0.4288 0.0006 -0.0022 0.0000 0.3158 0.0029 0.0000 -0.6097 -0.0550 0.0000 0.0000 0.0000 -0.3989 0.0000 0.0000 -0.3015 -0.3026 ( 26.49%) -0.5147*Cl 6 s( 11.43%)p 7.71( 88.12%)d 0.04( 0.44%) 0.0000 0.0000 0.3378 0.0154 0.0014 0.0000 -0.3856 0.0081 0.0000 0.8557 -0.0120 0.0000 0.0000 0.0000 -0.0420 0.0000 0.0000 -0.0396 -0.0334 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 ======================================================================================== 4. BD ( 1) P 1 -Cl 5 90.0 27.4 90.0 26.2 1.2 -- -- -- 5. BD ( 1) P 1 -Cl 6 90.0 294.3 90.0 295.6 1.3 -- -- -- 24. LP ( 1) F 2 -- -- 31.6 227.1 -- -- -- -- 25. LP ( 2) F 2 -- -- 87.9 117.1 -- -- -- -- 26. LP ( 3) F 2 -- -- 121.1 205.9 -- -- -- -- 27. LP ( 1) F 3 -- -- 148.4 227.1 -- -- -- -- 28. LP ( 2) F 3 -- -- 92.1 117.1 -- -- -- -- 29. LP ( 3) F 3 -- -- 58.9 205.9 -- -- -- -- 30. LP ( 1) F 4 -- -- 90.0 110.8 -- -- -- -- 31. LP ( 2) F 4 -- -- 90.0 205.4 -- -- -- -- 32. LP ( 3) F 4 -- -- 0.0 0.0 -- -- -- -- 34. LP ( 2)Cl 5 -- -- 90.0 115.5 -- -- -- -- 35. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 37. LP ( 2)Cl 6 -- -- 90.0 205.8 -- -- -- -- 38. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 101. BD*( 1) P 1 -Cl 5 90.0 27.4 90.0 26.2 1.2 -- -- -- 102. BD*( 1) P 1 -Cl 6 90.0 294.3 90.0 295.6 1.3 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - F 2 /100. BD*( 1) P 1 - F 4 21.57 1.30 0.154 1. BD ( 1) P 1 - F 2 /101. BD*( 1) P 1 -Cl 5 0.59 1.03 0.023 1. BD ( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 16.95 1.16 0.128 2. BD ( 1) P 1 - F 3 /100. BD*( 1) P 1 - F 4 21.57 1.30 0.154 2. BD ( 1) P 1 - F 3 /101. BD*( 1) P 1 -Cl 5 0.59 1.03 0.023 2. BD ( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 16.95 1.16 0.128 3. BD ( 1) P 1 - F 4 / 43. RY*( 5) P 1 1.03 1.23 0.032 3. BD ( 1) P 1 - F 4 / 98. BD*( 1) P 1 - F 2 20.72 1.06 0.137 3. BD ( 1) P 1 - F 4 / 99. BD*( 1) P 1 - F 3 20.72 1.06 0.137 3. BD ( 1) P 1 - F 4 /101. BD*( 1) P 1 -Cl 5 13.75 0.96 0.105 3. BD ( 1) P 1 - F 4 /102. BD*( 1) P 1 -Cl 6 18.88 1.08 0.130 4. BD ( 1) P 1 -Cl 5 / 68. RY*( 1) F 4 0.81 2.47 0.041 4. BD ( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 0.93 0.81 0.025 4. BD ( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 0.93 0.81 0.025 4. BD ( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 41.25 0.99 0.183 4. BD ( 1) P 1 -Cl 5 /102. BD*( 1) P 1 -Cl 6 34.72 0.84 0.154 5. BD ( 1) P 1 -Cl 6 / 68. RY*( 1) F 4 0.79 2.36 0.040 5. BD ( 1) P 1 -Cl 6 / 98. BD*( 1) P 1 - F 2 40.94 0.71 0.154 5. BD ( 1) P 1 -Cl 6 / 99. BD*( 1) P 1 - F 3 40.94 0.71 0.154 5. BD ( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 38.35 0.88 0.164 5. BD ( 1) P 1 -Cl 6 /101. BD*( 1) P 1 -Cl 5 29.97 0.61 0.121 5. BD ( 1) P 1 -Cl 6 /102. BD*( 1) P 1 -Cl 6 4.83 0.73 0.053 7. CR ( 2) P 1 / 98. BD*( 1) P 1 - F 2 1.58 8.10 0.106 7. CR ( 2) P 1 / 99. BD*( 1) P 1 - F 3 1.58 8.10 0.106 7. CR ( 2) P 1 /100. BD*( 1) P 1 - F 4 1.65 8.28 0.109 7. CR ( 2) P 1 /102. BD*( 1) P 1 -Cl 6 0.69 8.13 0.069 11. CR ( 1) F 2 / 40. RY*( 2) P 1 0.76 25.13 0.124 12. CR ( 1) F 3 / 40. RY*( 2) P 1 0.76 25.13 0.124 13. CR ( 1) F 4 / 43. RY*( 5) P 1 1.52 24.82 0.174 13. CR ( 1) F 4 /102. BD*( 1) P 1 -Cl 6 2.25 24.67 0.218 15. CR ( 2)Cl 5 / 39. RY*( 1) P 1 2.01 10.90 0.134 15. CR ( 2)Cl 5 / 45. RY*( 7) P 1 0.51 10.87 0.067 15. CR ( 2)Cl 5 / 98. BD*( 1) P 1 - F 2 0.74 10.58 0.083 15. CR ( 2)Cl 5 / 99. BD*( 1) P 1 - F 3 0.74 10.58 0.083 15. CR ( 2)Cl 5 /100. BD*( 1) P 1 - F 4 0.51 10.76 0.069 20. CR ( 2)Cl 6 / 43. RY*( 5) P 1 1.46 10.66 0.112 20. CR ( 2)Cl 6 /100. BD*( 1) P 1 - F 4 3.72 10.66 0.185 24. LP ( 1) F 2 / 39. RY*( 1) P 1 0.70 1.58 0.030 24. LP ( 1) F 2 / 40. RY*( 2) P 1 1.11 1.72 0.039 24. LP ( 1) F 2 / 44. RY*( 6) P 1 2.27 1.55 0.053 24. LP ( 1) F 2 / 45. RY*( 7) P 1 1.13 1.56 0.037 24. LP ( 1) F 2 / 99. BD*( 1) P 1 - F 3 1.13 1.27 0.035 24. LP ( 1) F 2 /100. BD*( 1) P 1 - F 4 0.73 1.44 0.030 24. LP ( 1) F 2 /101. BD*( 1) P 1 -Cl 5 1.47 1.17 0.039 25. LP ( 2) F 2 / 41. RY*( 3) P 1 3.14 1.07 0.052 25. LP ( 2) F 2 / 42. RY*( 4) P 1 1.43 1.04 0.035 25. LP ( 2) F 2 /100. BD*( 1) P 1 - F 4 5.88 0.81 0.064 25. LP ( 2) F 2 /102. BD*( 1) P 1 -Cl 6 3.30 0.66 0.043 26. LP ( 3) F 2 / 39. RY*( 1) P 1 5.55 0.94 0.065 26. LP ( 3) F 2 / 40. RY*( 2) P 1 1.11 1.08 0.031 26. LP ( 3) F 2 / 99. BD*( 1) P 1 - F 3 9.85 0.63 0.072 26. LP ( 3) F 2 /101. BD*( 1) P 1 -Cl 5 7.63 0.54 0.058 27. LP ( 1) F 3 / 39. RY*( 1) P 1 0.70 1.58 0.030 27. LP ( 1) F 3 / 40. RY*( 2) P 1 1.11 1.72 0.039 27. LP ( 1) F 3 / 44. RY*( 6) P 1 2.27 1.55 0.053 27. LP ( 1) F 3 / 45. RY*( 7) P 1 1.13 1.56 0.037 27. LP ( 1) F 3 / 98. BD*( 1) P 1 - F 2 1.13 1.27 0.035 27. LP ( 1) F 3 /100. BD*( 1) P 1 - F 4 0.73 1.44 0.030 27. LP ( 1) F 3 /101. BD*( 1) P 1 -Cl 5 1.47 1.17 0.039 28. LP ( 2) F 3 / 41. RY*( 3) P 1 3.14 1.07 0.052 28. LP ( 2) F 3 / 42. RY*( 4) P 1 1.43 1.04 0.035 28. LP ( 2) F 3 /100. BD*( 1) P 1 - F 4 5.88 0.81 0.064 28. LP ( 2) F 3 /102. BD*( 1) P 1 -Cl 6 3.30 0.66 0.043 29. LP ( 3) F 3 / 39. RY*( 1) P 1 5.55 0.94 0.065 29. LP ( 3) F 3 / 40. RY*( 2) P 1 1.11 1.08 0.031 29. LP ( 3) F 3 / 98. BD*( 1) P 1 - F 2 9.85 0.63 0.072 29. LP ( 3) F 3 /101. BD*( 1) P 1 -Cl 5 7.63 0.54 0.058 30. LP ( 1) F 4 / 43. RY*( 5) P 1 6.74 1.41 0.087 30. LP ( 1) F 4 / 98. BD*( 1) P 1 - F 2 0.83 1.24 0.030 30. LP ( 1) F 4 / 99. BD*( 1) P 1 - F 3 0.83 1.24 0.030 30. LP ( 1) F 4 /102. BD*( 1) P 1 -Cl 6 6.83 1.27 0.086 31. LP ( 2) F 4 / 39. RY*( 1) P 1 0.77 0.91 0.024 31. LP ( 2) F 4 / 42. RY*( 4) P 1 5.00 1.01 0.064 31. LP ( 2) F 4 / 98. BD*( 1) P 1 - F 2 2.27 0.60 0.034 31. LP ( 2) F 4 / 99. BD*( 1) P 1 - F 3 2.27 0.60 0.034 31. LP ( 2) F 4 /101. BD*( 1) P 1 -Cl 5 5.04 0.50 0.046 32. LP ( 3) F 4 / 41. RY*( 3) P 1 4.58 1.03 0.062 32. LP ( 3) F 4 / 98. BD*( 1) P 1 - F 2 5.75 0.60 0.054 32. LP ( 3) F 4 / 99. BD*( 1) P 1 - F 3 5.75 0.60 0.054 33. LP ( 1)Cl 5 / 39. RY*( 1) P 1 1.64 1.43 0.044 33. LP ( 1)Cl 5 / 45. RY*( 7) P 1 1.46 1.41 0.041 33. LP ( 1)Cl 5 / 46. RY*( 8) P 1 0.63 1.52 0.028 33. LP ( 1)Cl 5 / 98. BD*( 1) P 1 - F 2 1.63 1.12 0.040 33. LP ( 1)Cl 5 / 99. BD*( 1) P 1 - F 3 1.63 1.12 0.040 33. LP ( 1)Cl 5 /100. BD*( 1) P 1 - F 4 0.75 1.30 0.029 34. LP ( 2)Cl 5 / 42. RY*( 4) P 1 1.87 0.94 0.037 34. LP ( 2)Cl 5 /100. BD*( 1) P 1 - F 4 4.46 0.70 0.052 34. LP ( 2)Cl 5 /102. BD*( 1) P 1 -Cl 6 2.11 0.56 0.031 35. LP ( 3)Cl 5 / 40. RY*( 2) P 1 2.12 0.97 0.041 35. LP ( 3)Cl 5 / 98. BD*( 1) P 1 - F 2 7.01 0.52 0.056 35. LP ( 3)Cl 5 / 99. BD*( 1) P 1 - F 3 7.01 0.52 0.056 36. LP ( 1)Cl 6 / 43. RY*( 5) P 1 2.80 1.27 0.053 36. LP ( 1)Cl 6 / 98. BD*( 1) P 1 - F 2 0.74 1.10 0.027 36. LP ( 1)Cl 6 / 99. BD*( 1) P 1 - F 3 0.74 1.10 0.027 36. LP ( 1)Cl 6 /100. BD*( 1) P 1 - F 4 7.97 1.27 0.093 37. LP ( 2)Cl 6 / 42. RY*( 4) P 1 1.86 0.90 0.037 37. LP ( 2)Cl 6 / 98. BD*( 1) P 1 - F 2 1.52 0.50 0.026 37. LP ( 2)Cl 6 / 99. BD*( 1) P 1 - F 3 1.52 0.50 0.026 37. LP ( 2)Cl 6 /101. BD*( 1) P 1 -Cl 5 2.91 0.40 0.032 38. LP ( 3)Cl 6 / 41. RY*( 3) P 1 1.59 0.93 0.034 38. LP ( 3)Cl 6 / 98. BD*( 1) P 1 - F 2 3.56 0.49 0.039 38. LP ( 3)Cl 6 / 99. BD*( 1) P 1 - F 3 3.56 0.49 0.039 98. BD*( 1) P 1 - F 2 / 39. RY*( 1) P 1 5.30 0.31 0.105 98. BD*( 1) P 1 - F 2 / 40. RY*( 2) P 1 11.98 0.44 0.191 98. BD*( 1) P 1 - F 2 / 44. RY*( 6) P 1 1.78 0.27 0.062 98. BD*( 1) P 1 - F 2 / 46. RY*( 8) P 1 0.64 0.40 0.045 98. BD*( 1) P 1 - F 2 / 48. RY*( 1) F 2 1.18 1.73 0.129 98. BD*( 1) P 1 - F 2 /100. BD*( 1) P 1 - F 4 29.91 0.17 0.153 98. BD*( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 202.95 0.03 0.162 99. BD*( 1) P 1 - F 3 / 39. RY*( 1) P 1 5.30 0.31 0.105 99. BD*( 1) P 1 - F 3 / 40. RY*( 2) P 1 11.98 0.44 0.191 99. BD*( 1) P 1 - F 3 / 44. RY*( 6) P 1 1.78 0.27 0.062 99. BD*( 1) P 1 - F 3 / 46. RY*( 8) P 1 0.64 0.40 0.045 99. BD*( 1) P 1 - F 3 / 58. RY*( 1) F 3 1.18 1.73 0.129 99. BD*( 1) P 1 - F 3 /100. BD*( 1) P 1 - F 4 29.91 0.17 0.153 99. BD*( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 202.95 0.03 0.162 100. BD*( 1) P 1 - F 4 / 94. RY*( 7)Cl 6 0.58 0.56 0.057 101. BD*( 1) P 1 -Cl 5 / 39. RY*( 1) P 1 4.11 0.41 0.114 101. BD*( 1) P 1 -Cl 5 / 45. RY*( 7) P 1 1.40 0.38 0.072 101. BD*( 1) P 1 -Cl 5 / 78. RY*( 1)Cl 5 1.66 0.59 0.098 101. BD*( 1) P 1 -Cl 5 / 81. RY*( 4)Cl 5 0.91 0.88 0.089 101. BD*( 1) P 1 -Cl 5 / 84. RY*( 7)Cl 5 2.07 0.53 0.104 101. BD*( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 1.40 0.10 0.024 101. BD*( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 1.40 0.10 0.024 101. BD*( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 17.70 0.27 0.154 101. BD*( 1) P 1 -Cl 5 /102. BD*( 1) P 1 -Cl 6 40.22 0.12 0.161 102. BD*( 1) P 1 -Cl 6 / 68. RY*( 1) F 4 0.63 1.62 0.107 102. BD*( 1) P 1 -Cl 6 / 88. RY*( 1)Cl 6 1.54 0.54 0.096 102. BD*( 1) P 1 -Cl 6 / 90. RY*( 3)Cl 6 1.47 0.66 0.105 102. BD*( 1) P 1 -Cl 6 / 94. RY*( 7)Cl 6 1.62 0.71 0.114 102. BD*( 1) P 1 -Cl 6 / 95. RY*( 8)Cl 6 0.88 0.70 0.083 102. BD*( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 26.75 0.15 0.145 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3PCl2) 1. BD ( 1) P 1 - F 2 1.95616 -0.97663 100(g),102(g),101(g) 2. BD ( 1) P 1 - F 3 1.95616 -0.97663 100(g),102(g),101(g) 3. BD ( 1) P 1 - F 4 1.93045 -0.90538 98(g),99(g),102(g),101(g) 43(g) 4. BD ( 1) P 1 -Cl 5 1.90417 -0.66174 100(g),102(g),98(g),99(g) 68(v) 5. BD ( 1) P 1 -Cl 6 1.84806 -0.55432 98(g),99(g),100(g),101(g) 102(g),68(v) 6. CR ( 1) P 1 2.00000 -76.16408 7. CR ( 2) P 1 1.99981 -7.95065 100(g),98(g),99(g),102(g) 8. CR ( 3) P 1 1.99997 -4.96819 9. CR ( 4) P 1 1.99998 -4.96654 10. CR ( 5) P 1 1.99999 -4.96781 11. CR ( 1) F 2 1.99996 -24.53306 40(v),100(v) 12. CR ( 1) F 3 1.99996 -24.53306 40(v),100(v) 13. CR ( 1) F 4 1.99997 -24.49456 102(v),43(v) 14. CR ( 1)Cl 5 2.00000 -100.42056 15. CR ( 2)Cl 5 1.99975 -10.43258 39(v),98(v),99(v),100(v) 45(v) 16. CR ( 3)Cl 5 1.99993 -7.27443 17. CR ( 4)Cl 5 1.99998 -7.26905 18. CR ( 5)Cl 5 1.99999 -7.26845 19. CR ( 1)Cl 6 2.00000 -100.44270 100(v) 20. CR ( 2)Cl 6 1.99983 -10.33503 100(v),43(v) 21. CR ( 3)Cl 6 1.99998 -7.22908 22. CR ( 4)Cl 6 1.99995 -7.23485 23. CR ( 5)Cl 6 1.99999 -7.22782 24. LP ( 1) F 2 1.98629 -1.11791 44(v),101(v),99(v),45(v) 40(v),100(v),39(v) 25. LP ( 2) F 2 1.96538 -0.48486 100(v),102(v),41(v),42(v) 26. LP ( 3) F 2 1.91061 -0.47880 99(v),101(v),39(v),40(v) 27. LP ( 1) F 3 1.98629 -1.11791 44(v),101(v),98(v),45(v) 40(v),100(v),39(v) 28. LP ( 2) F 3 1.96538 -0.48486 100(v),102(v),41(v),42(v) 29. LP ( 3) F 3 1.91061 -0.47880 98(v),101(v),39(v),40(v) 30. LP ( 1) F 4 1.98587 -1.08664 102(v),43(v),98(v),99(v) 31. LP ( 2) F 4 1.95569 -0.44761 101(v),42(v),98(v),99(v) 39(v) 32. LP ( 3) F 4 1.94672 -0.44421 98(v),99(v),41(v) 33. LP ( 1)Cl 5 1.98805 -0.97065 98(v),99(v),39(v),45(v) 100(v),46(v) 34. LP ( 2)Cl 5 1.97138 -0.37774 100(v),102(v),42(v) 35. LP ( 3)Cl 5 1.91286 -0.37187 98(v),99(v),40(v) 36. LP ( 1)Cl 6 1.98849 -0.94457 100(v),43(v),98(v),99(v) 37. LP ( 2)Cl 6 1.96773 -0.34398 101(v),42(v),98(v),99(v) 38. LP ( 3)Cl 6 1.95918 -0.33972 98(v),99(v),41(v) 39. RY*( 1) P 1 0.04366 0.46274 40. RY*( 2) P 1 0.03742 0.59714 41. RY*( 3) P 1 0.01832 0.58589 42. RY*( 4) P 1 0.01809 0.55793 43. RY*( 5) P 1 0.01362 0.32293 44. RY*( 6) P 1 0.00603 0.42711 45. RY*( 7) P 1 0.00507 0.44010 46. RY*( 8) P 1 0.00132 0.54785 47. RY*( 9) P 1 0.00000 3.10345 48. RY*( 1) F 2 0.00068 1.88383 49. RY*( 2) F 2 0.00020 1.75028 50. RY*( 3) F 2 0.00010 2.12967 51. RY*( 4) F 2 0.00007 1.81541 52. RY*( 5) F 2 0.00005 1.44487 53. RY*( 6) F 2 0.00002 1.96585 54. RY*( 7) F 2 0.00002 1.78029 55. RY*( 8) F 2 0.00002 3.44321 56. RY*( 9) F 2 0.00000 1.70646 57. RY*( 10) F 2 0.00001 2.03036 58. RY*( 1) F 3 0.00068 1.88383 59. RY*( 2) F 3 0.00020 1.75028 60. RY*( 3) F 3 0.00010 2.12967 61. RY*( 4) F 3 0.00007 1.81541 62. RY*( 5) F 3 0.00005 1.44487 63. RY*( 6) F 3 0.00002 1.96585 64. RY*( 7) F 3 0.00002 1.78029 65. RY*( 8) F 3 0.00002 3.44321 66. RY*( 9) F 3 0.00000 1.70646 67. RY*( 10) F 3 0.00001 2.03036 68. RY*( 1) F 4 0.00119 1.80380 69. RY*( 2) F 4 0.00035 2.31414 70. RY*( 3) F 4 0.00024 1.45030 71. RY*( 4) F 4 0.00014 1.68018 72. RY*( 5) F 4 0.00004 1.75898 73. RY*( 6) F 4 0.00001 3.54578 74. RY*( 7) F 4 0.00001 1.78502 75. RY*( 8) F 4 0.00001 1.79596 76. RY*( 9) F 4 0.00001 1.90656 77. RY*( 10) F 4 0.00001 1.73106 78. RY*( 1)Cl 5 0.00160 0.64842 79. RY*( 2)Cl 5 0.00089 0.81427 80. RY*( 3)Cl 5 0.00035 0.86435 81. RY*( 4)Cl 5 0.00025 0.93954 82. RY*( 5)Cl 5 0.00019 0.70509 83. RY*( 6)Cl 5 0.00010 0.47533 84. RY*( 7)Cl 5 0.00006 0.58790 85. RY*( 8)Cl 5 0.00004 0.67975 86. RY*( 9)Cl 5 0.00004 0.81674 87. RY*( 10)Cl 5 0.00000 4.08736 88. RY*( 1)Cl 6 0.00091 0.71555 89. RY*( 2)Cl 6 0.00062 0.82874 90. RY*( 3)Cl 6 0.00038 0.84255 91. RY*( 4)Cl 6 0.00026 0.50993 92. RY*( 5)Cl 6 0.00024 0.57692 93. RY*( 6)Cl 6 0.00012 0.69135 94. RY*( 7)Cl 6 0.00005 0.88977 95. RY*( 8)Cl 6 0.00005 0.88067 96. RY*( 9)Cl 6 0.00002 0.79740 97. RY*( 10)Cl 6 0.00000 4.14823 98. BD*( 1) P 1 - F 2 0.19547 0.15235 99(g),102(g),100(g),40(g) 39(g),44(g),48(g),101(g) 46(g) 99. BD*( 1) P 1 - F 3 0.19547 0.15235 98(g),102(g),100(g),40(g) 39(g),44(g),58(g),101(g) 46(g) 100. BD*( 1) P 1 - F 4 0.15801 0.32648 43(g),102(g),98(g),99(g) 101(g),94(v) 101. BD*( 1) P 1 -Cl 5 0.16140 0.05690 102(g),100(g),39(g),84(g) 78(g),45(g),81(g),98(g) 99(g) 102. BD*( 1) P 1 -Cl 6 0.14113 0.17961 98(g),99(g),101(g),100(g) 94(g),88(g),90(g),95(g) 68(v) ------------------------------- Total Lewis 74.99453 ( 98.6770%) Valence non-Lewis 0.85148 ( 1.1204%) Rydberg non-Lewis 0.15399 ( 0.2026%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0039 -0.0034 -0.0030 2.1977 5.2041 5.4031 Low frequencies --- 120.9975 143.1254 278.7684 Diagonal vibrational polarizability: 18.2019202 28.5983198 7.8803976 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 -- 120.9973 143.1254 278.7684 Red. masses -- 22.8445 21.1207 29.6811 Frc consts -- 0.1971 0.2549 1.3590 IR Inten -- 0.0024 0.4447 1.1816 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.08 0.05 0.00 0.00 0.20 -0.07 0.00 2 9 0.37 0.32 0.17 0.49 0.15 0.30 -0.09 -0.19 -0.20 3 9 -0.37 -0.32 0.17 0.49 0.15 -0.30 -0.09 -0.19 0.20 4 9 0.00 0.00 -0.47 -0.34 -0.19 0.00 0.38 0.02 0.00 5 17 0.00 0.00 0.40 -0.10 0.10 0.00 0.03 0.63 0.00 6 17 0.00 0.00 -0.27 -0.29 -0.16 0.00 -0.31 -0.37 0.00 4 5 6 A" A' A' Frequencies -- 335.0672 362.3966 404.8002 Red. masses -- 23.0737 28.6872 25.5419 Frc consts -- 1.5263 2.2198 2.4660 IR Inten -- 6.4048 5.6084 32.7884 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.37 -0.07 0.05 0.00 0.03 -0.30 0.00 2 9 0.47 -0.27 -0.22 0.02 0.30 0.04 0.13 -0.09 0.16 3 9 -0.47 0.27 -0.22 0.02 0.30 -0.04 0.13 -0.09 -0.16 4 9 0.00 0.00 0.12 0.30 0.34 0.00 0.68 -0.05 0.00 5 17 0.00 0.00 0.14 -0.48 -0.06 0.00 -0.38 -0.03 0.00 6 17 0.00 0.00 0.37 0.35 -0.49 0.00 -0.15 0.41 0.00 7 8 9 A" A' A' Frequencies -- 471.2238 478.3756 550.9036 Red. masses -- 19.7225 22.4436 23.3304 Frc consts -- 2.5803 3.0261 4.1718 IR Inten -- 10.2475 99.7123 96.8685 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.23 0.11 0.39 0.00 0.51 -0.06 0.00 2 9 -0.04 0.47 -0.17 0.26 -0.38 -0.28 -0.07 0.29 -0.38 3 9 0.04 -0.47 -0.17 0.26 -0.38 0.28 -0.07 0.29 0.38 4 9 0.00 0.00 0.66 -0.09 0.40 0.00 -0.17 -0.41 0.00 5 17 0.00 0.00 0.06 -0.22 -0.18 0.00 -0.23 -0.11 0.00 6 17 0.00 0.00 -0.03 -0.11 0.03 0.00 -0.06 0.07 0.00 10 11 12 A' A' A" Frequencies -- 840.7016 866.0102 976.5813 Red. masses -- 23.2404 22.4998 23.6872 Frc consts -- 9.6778 9.9420 13.3101 IR Inten -- 217.0804 297.9710 180.6987 Atom AN X Y Z X Y Z X Y Z 1 15 0.27 0.52 0.00 0.46 -0.28 0.00 0.00 0.00 0.63 2 9 -0.25 -0.14 0.39 -0.18 -0.08 0.28 0.24 0.11 -0.48 3 9 -0.25 -0.14 -0.39 -0.18 -0.08 -0.28 -0.24 -0.11 -0.48 4 9 0.18 -0.39 0.00 -0.33 0.60 0.00 0.00 0.00 -0.01 5 17 -0.08 -0.05 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 6 17 0.01 -0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 157.90668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 802.95342 971.950551275.27307 X -0.05301 0.99859 0.00000 Y 0.99859 0.05301 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10787 0.08911 0.06792 Rotational constants (GHZ): 2.24763 1.85682 1.41518 Zero-point vibrational energy 34864.9 (Joules/Mol) 8.33290 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 174.09 205.93 401.09 482.09 521.41 (Kelvin) 582.42 677.99 688.27 792.63 1209.58 1245.99 1405.08 Zero-point correction= 0.013279 (Hartree/Particle) Thermal correction to Energy= 0.019786 Thermal correction to Enthalpy= 0.020730 Thermal correction to Gibbs Free Energy= -0.018506 Sum of electronic and zero-point Energies= -1561.335202 Sum of electronic and thermal Energies= -1561.328696 Sum of electronic and thermal Enthalpies= -1561.327752 Sum of electronic and thermal Free Energies= -1561.366987 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.416 21.418 82.579 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.080 Rotational 0.889 2.981 28.389 Vibrational 10.638 15.457 13.110 Vibration 1 0.609 1.932 3.084 Vibration 2 0.616 1.910 2.762 Vibration 3 0.679 1.713 1.541 Vibration 4 0.716 1.605 1.236 Vibration 5 0.736 1.550 1.112 Vibration 6 0.770 1.460 0.945 Vibration 7 0.828 1.314 0.734 Vibration 8 0.835 1.298 0.714 Vibration 9 0.906 1.138 0.542 Q Log10(Q) Ln(Q) Total Bot 0.325212D+09 8.512167 19.599988 Total V=0 0.417081D+15 14.620221 33.664302 Vib (Bot) 0.116760D-04 -4.932705 -11.357972 Vib (Bot) 1 0.168855D+01 0.227514 0.523871 Vib (Bot) 2 0.141947D+01 0.152127 0.350285 Vib (Bot) 3 0.690130D+00 -0.161069 -0.370875 Vib (Bot) 4 0.555891D+00 -0.255010 -0.587183 Vib (Bot) 5 0.504965D+00 -0.296739 -0.683266 Vib (Bot) 6 0.438755D+00 -0.357778 -0.823815 Vib (Bot) 7 0.357580D+00 -0.446627 -1.028396 Vib (Bot) 8 0.350100D+00 -0.455808 -1.049536 Vib (Bot) 9 0.284617D+00 -0.545740 -1.256612 Vib (V=0) 0.149744D+02 1.175349 2.706342 Vib (V=0) 1 0.226102D+01 0.354305 0.815818 Vib (V=0) 2 0.200496D+01 0.302106 0.695624 Vib (V=0) 3 0.135222D+01 0.131048 0.301748 Vib (V=0) 4 0.124767D+01 0.096101 0.221280 Vib (V=0) 5 0.121063D+01 0.083010 0.191138 Vib (V=0) 6 0.116521D+01 0.066405 0.152902 Vib (V=0) 7 0.111471D+01 0.047160 0.108591 Vib (V=0) 8 0.111039D+01 0.045474 0.104707 Vib (V=0) 9 0.107533D+01 0.031542 0.072629 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779931D+08 7.892056 18.172130 Rotational 0.357121D+06 5.552815 12.785830 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000092657 -0.000160487 0.000108897 2 9 0.000025790 0.000053400 0.000004376 3 9 -0.000059141 0.000004365 0.000004376 4 9 -0.000014183 0.000024565 -0.000048359 5 17 -0.000041741 0.000072297 -0.000015608 6 17 -0.000003383 0.000005859 -0.000053682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160487 RMS 0.000060807 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083794 RMS 0.000031237 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. ITU= 0 Eigenvalues --- 0.02243 0.02783 0.07597 0.13142 0.13393 Eigenvalues --- 0.17218 0.23056 0.25877 0.33224 0.37160 Eigenvalues --- 0.37914 0.40847 Angle between quadratic step and forces= 40.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026103 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.73D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98623 -0.00006 0.00000 -0.00019 -0.00019 2.98604 R2 2.98623 -0.00006 0.00000 -0.00019 -0.00019 2.98604 R3 3.03187 0.00005 0.00000 0.00017 0.00017 3.03204 R4 3.86460 0.00008 0.00000 0.00067 0.00067 3.86527 R5 4.00631 -0.00005 0.00000 -0.00048 -0.00048 4.00583 A1 2.06523 0.00000 0.00000 -0.00025 -0.00025 2.06498 A2 1.55734 0.00002 0.00000 0.00007 0.00007 1.55741 A3 2.10868 0.00000 0.00000 0.00012 0.00012 2.10880 A4 1.55972 0.00000 0.00000 0.00015 0.00015 1.55987 A5 1.55734 0.00002 0.00000 0.00007 0.00007 1.55741 A6 2.10868 0.00000 0.00000 0.00012 0.00012 2.10880 A7 1.55972 0.00000 0.00000 0.00015 0.00015 1.55987 A8 1.56553 -0.00004 0.00000 -0.00035 -0.00035 1.56518 A9 1.62392 0.00001 0.00000 -0.00009 -0.00009 1.62383 A10 3.11706 0.00002 0.00000 0.00022 0.00022 3.11728 A11 3.10049 0.00003 0.00000 0.00039 0.00039 3.10088 D1 -2.06553 0.00000 0.00000 0.00025 0.00025 -2.06528 D2 -3.10397 0.00000 0.00000 0.00025 0.00025 -3.10372 D3 2.06544 0.00000 0.00000 -0.00025 -0.00025 2.06518 D4 -1.55199 0.00000 0.00000 0.00013 0.00013 -1.55186 D5 -2.10888 0.00000 0.00000 -0.00013 -0.00013 -2.10900 D6 1.55199 0.00000 0.00000 -0.00013 -0.00013 1.55186 D7 2.10888 0.00000 0.00000 0.00013 0.00013 2.10900 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-7.025217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5802 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5802 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6044 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0451 -DE/DX = 0.0001 ! ! R5 R(1,6) 2.12 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.3289 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.229 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.8185 -DE/DX = 0.0 ! ! A4 A(2,1,6) 89.3654 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.229 -DE/DX = 0.0 ! ! A6 A(3,1,5) 120.8185 -DE/DX = 0.0 ! ! A7 A(3,1,6) 89.3654 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.6985 -DE/DX = 0.0 ! ! A9 A(5,1,6) 93.044 -DE/DX = 0.0 ! ! A10 L(4,1,6,2,-1) 178.5944 -DE/DX = 0.0 ! ! A11 L(4,1,6,2,-2) 177.645 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.3463 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -177.8446 -DE/DX = 0.0 ! ! D3 D(2,1,6,3) 118.3407 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -88.9223 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -120.8296 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) 88.9223 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 120.8296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-059|Freq|RB3LYP|6-31G(d,p)|Cl2F3P1|J T3818|07-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk R B3LYP/6-31G(d,p) Freq||Title Card Required||0,1|P,-1.121080256,0.49118 50316,-0.0074759301|F,-1.8911825912,-0.8886922792,-0.0153415918|F,0.45 89797172,0.468174583,-0.0153415919|F,-1.1078084599,0.4681976069,-1.611 6525781|Cl,-2.1433660704,2.261835975,-0.0520681302|Cl,-1.087884603,0.4 33688475,2.1115316371||Version=EM64W-G09RevD.01|State=1-A'|HF=-1561.34 84813|RMSD=3.765e-009|RMSF=6.081e-005|ZeroPoint=0.0132793|Thermal=0.01 97855|Dipole=-0.0969207,0.1678716,-0.1566834|DipoleDeriv=2.2373443,-0. 2875648,0.0069503,-0.2875648,2.5693955,-0.0120383,0.0144001,-0.0249417 ,3.2512465,-0.4064285,-0.1997184,-0.1118876,-0.203094,-0.7776745,-0.19 08075,-0.0409796,-0.0560784,-0.5857966,-0.8592858,0.0583633,0.221188,0 .0617389,-0.3248171,0.0014937,0.0690552,0.0074502,-0.5857966,-0.390452 1,0.0731558,0.0463565,0.0731558,-0.4749252,-0.0802917,0.0974407,-0.168 7722,-0.913002,-0.3239673,0.3077486,-0.1132036,0.3077486,-0.6793247,0. 1960744,-0.0486646,0.0842896,-0.2834088,-0.2572105,0.0480155,-0.049403 5,0.0480155,-0.3126541,0.0855694,-0.0912517,0.1580526,-0.8832425|Polar =32.6018677,-6.7998279,40.4536324,1.9362305,-3.3536496,45.0536265|PG=C S [SG(Cl2F1P1),X(F2)]|NImag=0||0.57921302,0.06730100,0.50150053,-0.001 30690,0.00226361,0.47565101,-0.11555271,-0.11186334,0.00230025,0.10359 946,-0.12199324,-0.25910144,0.00273798,0.14839933,0.28335960,-0.005980 25,-0.01167982,-0.05221967,-0.00340737,-0.00634701,0.09417712,-0.32447 713,-0.00137068,-0.00352129,-0.00126784,0.00081161,0.00015190,0.366937 16,0.00875922,-0.05017702,-0.00062308,-0.01030814,0.00421498,0.0011922 3,-0.00363876,0.02002190,0.01310515,-0.00066086,-0.05221967,-0.0011084 5,0.00046457,0.00749295,0.00720036,-0.00022264,0.09417712,-0.05140894, 0.00094342,0.00820477,0.00420671,-0.01633357,0.02256277,-0.02610031,-0 .00081786,-0.04758264,0.07034013,0.00094342,-0.05249831,-0.01421108,-0 .01831562,-0.01619792,0.04191708,0.00116419,0.01410909,0.00141861,0.00 053964,0.06971701,0.00042858,-0.00074232,-0.26614885,0.01162755,0.0188 0193,-0.02768783,-0.02209673,-0.00066879,-0.02768783,0.00066794,-0.001 15691,0.34160285,-0.05966366,0.04300739,-0.00235145,0.00526951,-0.0018 1103,0.00074962,-0.00195659,0.00678826,-0.00052758,0.00103313,0.016009 83,0.00955060,0.05360849,0.04300739,-0.10932431,0.00407284,0.00261627, -0.00483020,0.00017640,0.00236097,0.00239590,-0.00056099,0.01600983,-0 .01745343,-0.01654213,-0.07333292,0.13828605,-0.00368281,0.00637881,-0 .02768959,0.00050564,-0.00054081,0.00406770,0.00021553,-0.00070830,0.0 0406770,0.01575793,-0.02729353,-0.01592495,-0.00099728,0.00172735,0.05 167217,-0.02811058,0.00198221,-0.00332539,0.00374487,-0.00907310,-0.01 407666,-0.01313529,-0.00078273,0.02891315,0.00192927,-0.00034146,-0.00 017795,0.00170913,0.00933847,-0.01179901,0.03386260,0.00198221,-0.0303 9944,0.00575974,-0.01052850,-0.00744503,-0.02525887,0.00067267,0.00943 514,-0.00043868,-0.00034146,0.00232356,0.00030821,0.00933847,-0.009074 01,0.02043649,-0.00112339,0.03515978,-0.00256377,0.00444058,-0.0773732 3,-0.00991763,-0.01511666,-0.02583027,0.01805023,0.00103059,-0.0258302 7,0.00038923,-0.00067416,-0.00415340,-0.00642391,0.01112654,-0.0161930 2,0.00046586,-0.00080689,0.14938018||-0.00009266,0.00016049,-0.0001089 0,-0.00002579,-0.00005340,-0.00000438,0.00005914,-0.00000436,-0.000004 38,0.00001418,-0.00002457,0.00004836,0.00004174,-0.00007230,0.00001561 ,0.00000338,-0.00000586,0.00005368|||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 21:13:49 2019.