Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9184. 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=\\icnas3.cc.ic.ac.uk\mms4518\Documents\1styearlab\mms4518_pf3cl2_optf_pop.c hk 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 0. 0. 0.26329 F 1.63 0. 0.26329 F 0. 0. 1.89329 F -1.63 0. 0.26329 Cl 0. -1.76669 -0.75671 Cl 0. 1.76669 -0.75671 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) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A10 L(2,1,4,3,-1) 180.0 estimate D2E/DX2 ! ! A11 L(2,1,4,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,6,5) 90.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 90.0 estimate D2E/DX2 ! ! D5 D(3,1,6,4) -90.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) 180.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) -90.0 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 0.000000 0.000000 0.263289 2 9 0 1.630000 0.000000 0.263289 3 9 0 0.000000 0.000000 1.893289 4 9 0 -1.630000 0.000000 0.263289 5 17 0 0.000000 -1.766692 -0.756711 6 17 0 0.000000 1.766692 -0.756711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.630000 0.000000 3 F 1.630000 2.305168 0.000000 4 F 1.630000 3.260000 2.305168 0.000000 5 Cl 2.040000 2.611226 3.184918 2.611226 0.000000 6 Cl 2.040000 2.611226 3.184918 2.611226 3.533384 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(F2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.263289 2 9 0 0.000000 1.630000 0.263289 3 9 0 0.000000 0.000000 1.893289 4 9 0 0.000000 -1.630000 0.263289 5 17 0 1.766692 0.000000 -0.756711 6 17 0 -1.766692 0.000000 -0.756711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3629825 1.5830529 1.5258604 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 532.2631416100 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 4.96D-03 NBF= 43 11 25 23 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 25 23 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 (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (B1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35052430 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (B1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58874-101.58874 -77.36895 -24.76024 -24.72772 Alpha occ. eigenvalues -- -24.72772 -9.50852 -9.50852 -7.27197 -7.27195 Alpha occ. eigenvalues -- -7.26319 -7.26318 -7.26149 -7.26149 -6.80361 Alpha occ. eigenvalues -- -4.96835 -4.96785 -4.96671 -1.27174 -1.22329 Alpha occ. eigenvalues -- -1.21268 -0.90193 -0.88029 -0.68448 -0.57341 Alpha occ. eigenvalues -- -0.56763 -0.54656 -0.50069 -0.47762 -0.46793 Alpha occ. eigenvalues -- -0.46390 -0.42627 -0.42473 -0.40883 -0.38673 Alpha occ. eigenvalues -- -0.36699 -0.35876 -0.34739 Alpha virt. eigenvalues -- -0.08730 -0.00534 -0.00116 0.13236 0.21766 Alpha virt. eigenvalues -- 0.22658 0.28006 0.33484 0.34649 0.36815 Alpha virt. eigenvalues -- 0.44093 0.44324 0.46059 0.47544 0.48524 Alpha virt. eigenvalues -- 0.51114 0.53005 0.57728 0.64285 0.64728 Alpha virt. eigenvalues -- 0.79931 0.81879 0.82245 0.82359 0.84259 Alpha virt. eigenvalues -- 0.86749 0.88103 0.89252 0.95692 1.12571 Alpha virt. eigenvalues -- 1.13513 1.16879 1.17700 1.22091 1.27753 Alpha virt. eigenvalues -- 1.28106 1.28119 1.36552 1.39249 1.42200 Alpha virt. eigenvalues -- 1.52383 1.69501 1.76257 1.77073 1.80737 Alpha virt. eigenvalues -- 1.82262 1.82490 1.85440 1.86314 1.86429 Alpha virt. eigenvalues -- 1.94315 1.95751 1.97218 2.05205 2.07548 Alpha virt. eigenvalues -- 2.53823 2.58083 2.87011 3.58851 3.86475 Alpha virt. eigenvalues -- 4.19520 4.22222 4.39740 4.70584 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -101.58874-101.58874 -77.36895 -24.76024 -24.72772 1 1 P 1S 0.00000 0.00000 0.99627 0.00001 0.00000 2 2S -0.00002 0.00000 0.01418 0.00002 0.00000 3 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00015 5 2PZ 0.00001 0.00000 0.00001 -0.00015 0.00000 6 3S 0.00012 0.00000 -0.02676 -0.00005 0.00000 7 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00039 9 3PZ -0.00006 0.00000 0.00002 0.00056 0.00000 10 4S -0.00031 0.00000 0.00318 -0.00193 0.00000 11 4PX 0.00000 -0.00016 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00219 13 4PZ 0.00007 0.00000 -0.00027 -0.00096 0.00000 14 5XX 0.00005 0.00000 0.00945 0.00012 0.00000 15 5YY -0.00009 0.00000 0.00945 0.00007 0.00000 16 5ZZ -0.00001 0.00000 0.00943 0.00075 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00002 20 2 F 1S -0.00001 0.00000 0.00002 0.00000 0.70200 21 2S -0.00007 0.00000 0.00010 -0.00019 0.01306 22 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 23 2PY 0.00002 0.00000 0.00007 -0.00001 -0.00042 24 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 25 3S 0.00021 0.00000 0.00003 0.00084 0.01345 26 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 27 3PY -0.00005 0.00000 -0.00023 -0.00004 -0.00004 28 3PZ 0.00001 0.00000 0.00003 -0.00002 0.00002 29 4XX -0.00007 0.00000 0.00013 -0.00012 -0.00629 30 4YY -0.00004 0.00000 -0.00016 -0.00018 -0.00639 31 4ZZ -0.00007 0.00000 0.00012 -0.00022 -0.00628 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 0.00000 0.00000 0.00011 0.00000 35 3 F 1S 0.00001 0.00000 -0.00001 0.99291 0.00000 36 2S 0.00003 0.00000 -0.00006 0.01912 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 39 2PZ -0.00001 0.00000 0.00008 -0.00065 0.00000 40 3S -0.00007 0.00000 0.00056 0.01680 0.00000 41 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00009 43 3PZ 0.00001 0.00000 -0.00027 0.00024 0.00000 44 4XX 0.00003 0.00000 0.00001 -0.00838 0.00000 45 4YY 0.00003 0.00000 0.00000 -0.00838 0.00000 46 4ZZ 0.00002 0.00000 -0.00029 -0.00873 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 50 4 F 1S -0.00001 0.00000 0.00002 0.00000 -0.70200 51 2S -0.00007 0.00000 0.00010 -0.00019 -0.01306 52 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 53 2PY -0.00002 0.00000 -0.00007 0.00001 -0.00042 54 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 55 3S 0.00021 0.00000 0.00003 0.00084 -0.01345 56 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 57 3PY 0.00005 0.00000 0.00023 0.00004 -0.00004 58 3PZ 0.00001 0.00000 0.00003 -0.00002 -0.00002 59 4XX -0.00007 0.00000 0.00013 -0.00012 0.00629 60 4YY -0.00004 0.00000 -0.00016 -0.00018 0.00639 61 4ZZ -0.00007 0.00000 0.00012 -0.00022 0.00628 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00011 0.00000 65 5 Cl 1S 0.70428 0.70428 0.00000 0.00000 0.00000 66 2S 0.01073 0.01072 0.00000 -0.00001 0.00000 67 2PX -0.00003 -0.00003 0.00001 0.00001 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00002 0.00002 0.00000 0.00000 0.00000 70 3S -0.01488 -0.01488 0.00010 -0.00007 0.00000 71 3PX 0.00002 0.00004 -0.00016 -0.00006 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ -0.00002 -0.00002 0.00007 -0.00001 0.00000 74 4S 0.00120 0.00124 -0.00019 0.00031 0.00000 75 4PX -0.00004 -0.00007 -0.00005 -0.00005 0.00000 76 4PY 0.00000 0.00000 0.00000 0.00000 0.00019 77 4PZ 0.00003 0.00004 0.00012 0.00028 0.00000 78 5XX 0.00534 0.00532 0.00006 0.00000 0.00000 79 5YY 0.00535 0.00533 -0.00001 -0.00002 0.00000 80 5ZZ 0.00535 0.00533 0.00003 0.00003 0.00000 81 5XY 0.00000 0.00000 0.00000 0.00000 0.00001 82 5XZ 0.00001 0.00001 -0.00006 -0.00006 0.00000 83 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 84 6 Cl 1S 0.70428 -0.70428 0.00000 0.00000 0.00000 85 2S 0.01073 -0.01072 0.00000 -0.00001 0.00000 86 2PX 0.00003 -0.00003 -0.00001 -0.00001 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00002 -0.00002 0.00000 0.00000 0.00000 89 3S -0.01488 0.01488 0.00010 -0.00007 0.00000 90 3PX -0.00002 0.00004 0.00016 0.00006 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ -0.00002 0.00002 0.00007 -0.00001 0.00000 93 4S 0.00120 -0.00124 -0.00019 0.00031 0.00000 94 4PX 0.00004 -0.00007 0.00005 0.00005 0.00000 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00019 96 4PZ 0.00003 -0.00004 0.00012 0.00028 0.00000 97 5XX 0.00534 -0.00532 0.00006 0.00000 0.00000 98 5YY 0.00535 -0.00533 -0.00001 -0.00002 0.00000 99 5ZZ 0.00535 -0.00533 0.00003 0.00003 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 -0.00001 101 5XZ -0.00001 0.00001 0.00006 0.00006 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (B1)--O (A1)--O Eigenvalues -- -24.72772 -9.50852 -9.50852 -7.27197 -7.27195 1 1 P 1S 0.00001 0.00000 -0.00005 0.00000 0.00003 2 2S -0.00002 0.00000 -0.00049 0.00000 -0.00028 3 2PX 0.00000 0.00019 0.00000 -0.00044 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00021 0.00000 0.00031 6 3S -0.00050 0.00000 -0.00245 0.00000 -0.00257 7 3PX 0.00000 -0.00060 0.00000 0.00116 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 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0.00000 0.00000 0.27942 96 4PZ 0.00000 0.29210 0.00000 0.00000 0.00000 97 5XX 0.00000 0.00000 -0.00296 0.00000 0.00000 98 5YY 0.00000 0.00000 -0.00442 0.00000 0.00000 99 5ZZ 0.00000 0.00000 -0.00250 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PZ 0.23406 97 5XX 0.00000 0.00520 98 5YY 0.00000 -0.00033 0.00184 99 5ZZ 0.00000 0.00001 0.00018 0.00181 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00138 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 101 5XZ 0.00357 102 5YZ 0.00000 0.00048 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98927 3 2PX 1.98945 4 2PY 1.98921 5 2PZ 1.98896 6 3S 1.15854 7 3PX 0.70863 8 3PY 0.57790 9 3PZ 0.60130 10 4S 0.04143 11 4PX 0.13023 12 4PY 0.06619 13 4PZ 0.16051 14 5XX 0.07553 15 5YY 0.10629 16 5ZZ 0.05149 17 5XY 0.06501 18 5XZ 0.08575 19 5YZ 0.07014 20 2 F 1S 1.99306 21 2S 0.95659 22 2PX 1.17066 23 2PY 0.96707 24 2PZ 1.16498 25 3S 0.94219 26 3PX 0.74939 27 3PY 0.57335 28 3PZ 0.74659 29 4XX 0.01025 30 4YY 0.04050 31 4ZZ 0.01012 32 4XY 0.00341 33 4XZ 0.00038 34 4YZ 0.00334 35 3 F 1S 1.99307 36 2S 0.96403 37 2PX 1.13393 38 2PY 1.19429 39 2PZ 0.96238 40 3S 0.93068 41 3PX 0.71428 42 3PY 0.73453 43 3PZ 0.56860 44 4XX 0.01215 45 4YY 0.01010 46 4ZZ 0.04337 47 4XY 0.00014 48 4XZ 0.00376 49 4YZ 0.00323 50 4 F 1S 1.99306 51 2S 0.95659 52 2PX 1.17066 53 2PY 0.96707 54 2PZ 1.16498 55 3S 0.94219 56 3PX 0.74939 57 3PY 0.57335 58 3PZ 0.74659 59 4XX 0.01025 60 4YY 0.04050 61 4ZZ 0.01012 62 4XY 0.00341 63 4XZ 0.00038 64 4YZ 0.00334 65 5 Cl 1S 1.99865 66 2S 1.98839 67 2PX 1.98950 68 2PY 1.99265 69 2PZ 1.99116 70 3S 1.47478 71 3PX 1.06262 72 3PY 1.35525 73 3PZ 1.21160 74 4S 0.54206 75 4PX 0.36945 76 4PY 0.61425 77 4PZ 0.53462 78 5XX 0.00542 79 5YY -0.02359 80 5ZZ -0.01301 81 5XY 0.00266 82 5XZ 0.00929 83 5YZ 0.00092 84 6 Cl 1S 1.99865 85 2S 1.98839 86 2PX 1.98950 87 2PY 1.99265 88 2PZ 1.99116 89 3S 1.47478 90 3PX 1.06262 91 3PY 1.35525 92 3PZ 1.21160 93 4S 0.54206 94 4PX 0.36945 95 4PY 0.61425 96 4PZ 0.53462 97 5XX 0.00542 98 5YY -0.02359 99 5ZZ -0.01301 100 5XY 0.00266 101 5XZ 0.00929 102 5YZ 0.00092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.528503 0.251732 0.319225 0.251732 0.251596 0.251596 2 F 0.251732 9.190837 -0.028214 0.000179 -0.041325 -0.041325 3 F 0.319225 -0.028214 9.036451 -0.028214 -0.015357 -0.015357 4 F 0.251732 0.000179 -0.028214 9.190837 -0.041325 -0.041325 5 Cl 0.251596 -0.041325 -0.015357 -0.041325 16.990992 -0.037922 6 Cl 0.251596 -0.041325 -0.015357 -0.041325 -0.037922 16.990992 Mulliken charges: 1 1 P 1.145616 2 F -0.331883 3 F -0.268533 4 F -0.331883 5 Cl -0.106659 6 Cl -0.106659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.145616 2 F -0.331883 3 F -0.268533 4 F -0.331883 5 Cl -0.106659 6 Cl -0.106659 Electronic spatial extent (au): = 859.7339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4818 Tot= 0.4818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9114 YY= -55.4959 ZZ= -52.0788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5840 YY= -3.0005 ZZ= 0.4165 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 8.8705 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1703 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.6131 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.6881 YYYY= -207.5229 ZZZZ= -247.0340 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.4334 XXZZ= -117.9259 YYZZ= -74.4785 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.322631416100D+02 E-N=-4.775316288272D+03 KE= 1.555140666680D+03 Symmetry A1 KE= 8.702400171498D+02 Symmetry A2 KE= 5.216083780489D+01 Symmetry B1 KE= 4.568421813089D+02 Symmetry B2 KE= 1.758976304164D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.588740 136.906592 2 (B1)--O -101.588739 136.906738 3 (A1)--O -77.368948 106.048469 4 (A1)--O -24.760240 37.080629 5 (B2)--O -24.727716 37.076919 6 (A1)--O -24.727715 37.082912 7 (B1)--O -9.508521 21.543516 8 (A1)--O -9.508519 21.544020 9 (B1)--O -7.271973 20.532292 10 (A1)--O -7.271953 20.535813 11 (B1)--O -7.263193 20.549928 12 (A1)--O -7.263182 20.551674 13 (A2)--O -7.261490 20.552187 14 (B2)--O -7.261488 20.552233 15 (A1)--O -6.803610 15.712977 16 (A1)--O -4.968352 14.725452 17 (B1)--O -4.967847 14.729845 18 (B2)--O -4.966715 14.722693 19 (A1)--O -1.271741 3.486980 20 (B2)--O -1.223287 3.749076 21 (A1)--O -1.212675 3.898149 22 (A1)--O -0.901925 2.998156 23 (B1)--O -0.880291 3.031390 24 (A1)--O -0.684481 3.200755 25 (B2)--O -0.573408 3.013794 26 (A1)--O -0.567631 2.844907 27 (B1)--O -0.546563 2.485215 28 (B2)--O -0.500691 2.847528 29 (A2)--O -0.477625 2.760725 30 (B1)--O -0.467926 3.057906 31 (A1)--O -0.463901 3.065468 32 (A1)--O -0.426267 3.040972 33 (B2)--O -0.424733 3.367857 34 (B1)--O -0.408833 3.139725 35 (A1)--O -0.386734 2.396084 36 (B1)--O -0.366987 2.444535 37 (B2)--O -0.358755 2.618716 38 (A2)--O -0.347388 2.767507 39 (A1)--V -0.087296 3.792743 40 (B1)--V -0.005340 2.999687 41 (A1)--V -0.001160 2.771650 42 (B2)--V 0.132363 2.874582 43 (B1)--V 0.217662 1.657410 44 (A1)--V 0.226578 1.698583 45 (A1)--V 0.280062 2.335804 46 (B2)--V 0.334842 2.965067 47 (B1)--V 0.346488 2.336202 48 (A1)--V 0.368146 2.472625 49 (A1)--V 0.440931 2.521348 50 (A2)--V 0.443239 3.030753 51 (B2)--V 0.460589 2.719814 52 (B1)--V 0.475443 2.599987 53 (A2)--V 0.485235 2.111809 54 (B2)--V 0.511142 2.618315 55 (B1)--V 0.530054 2.193000 56 (A1)--V 0.577278 2.623452 57 (B1)--V 0.642848 3.075730 58 (A1)--V 0.647277 2.747018 59 (A1)--V 0.799311 2.669958 60 (B1)--V 0.818786 2.649354 61 (A2)--V 0.822446 2.625299 62 (B2)--V 0.823589 2.630674 63 (B1)--V 0.842588 2.843357 64 (A1)--V 0.867492 2.901166 65 (A2)--V 0.881025 2.651983 66 (B2)--V 0.892518 2.752934 67 (A1)--V 0.956925 2.926764 68 (B2)--V 1.125707 4.113893 69 (A1)--V 1.135126 4.095455 70 (B1)--V 1.168788 3.311081 71 (A1)--V 1.176999 4.099308 72 (A1)--V 1.220911 3.163591 73 (A2)--V 1.277527 4.404811 74 (B1)--V 1.281061 4.465197 75 (B2)--V 1.281189 4.274452 76 (A1)--V 1.365518 4.351281 77 (B2)--V 1.392493 4.224616 78 (B1)--V 1.422003 4.504641 79 (A1)--V 1.523828 3.170781 80 (A1)--V 1.695006 2.984218 81 (B2)--V 1.762572 2.816953 82 (A2)--V 1.770728 2.811479 83 (B1)--V 1.807370 2.997361 84 (A2)--V 1.822620 2.841514 85 (A1)--V 1.824904 3.031120 86 (B2)--V 1.854401 3.404648 87 (A1)--V 1.863135 3.348239 88 (B1)--V 1.864289 3.044157 89 (A1)--V 1.943149 3.289604 90 (B1)--V 1.957509 3.324285 91 (B2)--V 1.972183 3.486470 92 (A2)--V 2.052051 3.350782 93 (B2)--V 2.075477 3.384401 94 (B2)--V 2.538229 5.717132 95 (A1)--V 2.580829 6.295682 96 (A1)--V 2.870114 5.946906 97 (A1)--V 3.588514 9.466369 98 (A1)--V 3.864751 11.139242 99 (A1)--V 4.195202 14.123354 100 (B1)--V 4.222222 14.835572 101 (A1)--V 4.397397 13.197505 102 (B2)--V 4.705836 13.386514 Total kinetic energy from orbitals= 1.555140666680D+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 -76.33212 2 P 1 S Cor( 2S) 1.99977 -7.77536 3 P 1 S Val( 3S) 0.99310 -0.50413 4 P 1 S Ryd( 4S) 0.00243 0.39769 5 P 1 S Ryd( 5S) 0.00003 3.28772 6 P 1 px Cor( 2p) 1.99997 -4.96397 7 P 1 px Val( 3p) 0.71463 -0.23699 8 P 1 px Ryd( 4p) 0.01805 0.27853 9 P 1 py Cor( 2p) 1.99998 -4.95961 10 P 1 py Val( 3p) 0.46287 -0.07376 11 P 1 py Ryd( 4p) 0.01393 0.33805 12 P 1 pz Cor( 2p) 1.99998 -4.96310 13 P 1 pz Val( 3p) 0.56428 -0.17631 14 P 1 pz Ryd( 4p) 0.01369 0.31170 15 P 1 dxy Ryd( 3d) 0.01905 0.57253 16 P 1 dxz Ryd( 3d) 0.02955 0.63124 17 P 1 dyz Ryd( 3d) 0.01899 0.59296 18 P 1 dx2y2 Ryd( 3d) 0.03382 0.82373 19 P 1 dz2 Ryd( 3d) 0.02021 0.79013 20 F 2 S Cor( 1S) 1.99997 -24.49152 21 F 2 S Val( 2S) 1.91276 -1.33715 22 F 2 S Ryd( 3S) 0.00176 1.57832 23 F 2 S Ryd( 4S) 0.00021 3.71720 24 F 2 px Val( 2p) 1.95547 -0.43845 25 F 2 px Ryd( 3p) 0.00014 1.29552 26 F 2 py Val( 2p) 1.73920 -0.47759 27 F 2 py Ryd( 3p) 0.00019 2.05417 28 F 2 pz Val( 2p) 1.94584 -0.43708 29 F 2 pz Ryd( 3p) 0.00024 1.29216 30 F 2 dxy Ryd( 3d) 0.00184 1.90597 31 F 2 dxz Ryd( 3d) 0.00006 1.83107 32 F 2 dyz Ryd( 3d) 0.00182 1.91198 33 F 2 dx2y2 Ryd( 3d) 0.00203 2.25133 34 F 2 dz2 Ryd( 3d) 0.00071 1.96660 35 F 3 S Cor( 1S) 1.99997 -24.52794 36 F 3 S Val( 2S) 1.90795 -1.35884 37 F 3 S Ryd( 3S) 0.00075 1.90481 38 F 3 S Ryd( 4S) 0.00011 3.94940 39 F 3 px Val( 2p) 1.91598 -0.45927 40 F 3 px Ryd( 3p) 0.00008 1.37664 41 F 3 py Val( 2p) 1.96305 -0.45746 42 F 3 py Ryd( 3p) 0.00031 1.38953 43 F 3 pz Val( 2p) 1.72981 -0.50363 44 F 3 pz Ryd( 3p) 0.00011 1.69895 45 F 3 dxy Ryd( 3d) 0.00003 1.78366 46 F 3 dxz Ryd( 3d) 0.00191 1.87894 47 F 3 dyz Ryd( 3d) 0.00179 1.89853 48 F 3 dx2y2 Ryd( 3d) 0.00005 1.81795 49 F 3 dz2 Ryd( 3d) 0.00275 2.31547 50 F 4 S Cor( 1S) 1.99997 -24.49152 51 F 4 S Val( 2S) 1.91276 -1.33715 52 F 4 S Ryd( 3S) 0.00176 1.57832 53 F 4 S Ryd( 4S) 0.00021 3.71720 54 F 4 px Val( 2p) 1.95547 -0.43845 55 F 4 px Ryd( 3p) 0.00014 1.29552 56 F 4 py Val( 2p) 1.73920 -0.47759 57 F 4 py Ryd( 3p) 0.00019 2.05417 58 F 4 pz Val( 2p) 1.94584 -0.43708 59 F 4 pz Ryd( 3p) 0.00024 1.29216 60 F 4 dxy Ryd( 3d) 0.00184 1.90597 61 F 4 dxz Ryd( 3d) 0.00006 1.83107 62 F 4 dyz Ryd( 3d) 0.00182 1.91198 63 F 4 dx2y2 Ryd( 3d) 0.00203 2.25133 64 F 4 dz2 Ryd( 3d) 0.00071 1.96660 65 Cl 5 S Cor( 1S) 2.00000 -100.43007 66 Cl 5 S Cor( 2S) 1.99974 -10.40219 67 Cl 5 S Val( 3S) 1.90192 -1.04714 68 Cl 5 S Ryd( 4S) 0.00119 0.60413 69 Cl 5 S Ryd( 5S) 0.00003 4.19298 70 Cl 5 px Cor( 2p) 1.99994 -7.26700 71 Cl 5 px Val( 3p) 1.55172 -0.37267 72 Cl 5 px Ryd( 4p) 0.00132 0.47649 73 Cl 5 py Cor( 2p) 1.99998 -7.25932 74 Cl 5 py Val( 3p) 1.96798 -0.36313 75 Cl 5 py Ryd( 4p) 0.00051 0.47023 76 Cl 5 pz Cor( 2p) 1.99997 -7.26301 77 Cl 5 pz Val( 3p) 1.78941 -0.36809 78 Cl 5 pz Ryd( 4p) 0.00063 0.46811 79 Cl 5 dxy Ryd( 3d) 0.00136 0.85889 80 Cl 5 dxz Ryd( 3d) 0.00325 0.94965 81 Cl 5 dyz Ryd( 3d) 0.00047 0.83576 82 Cl 5 dx2y2 Ryd( 3d) 0.00268 0.94551 83 Cl 5 dz2 Ryd( 3d) 0.00114 0.85545 84 Cl 6 S Cor( 1S) 2.00000 -100.43007 85 Cl 6 S Cor( 2S) 1.99974 -10.40219 86 Cl 6 S Val( 3S) 1.90192 -1.04714 87 Cl 6 S Ryd( 4S) 0.00119 0.60413 88 Cl 6 S Ryd( 5S) 0.00003 4.19298 89 Cl 6 px Cor( 2p) 1.99994 -7.26700 90 Cl 6 px Val( 3p) 1.55172 -0.37267 91 Cl 6 px Ryd( 4p) 0.00132 0.47649 92 Cl 6 py Cor( 2p) 1.99998 -7.25932 93 Cl 6 py Val( 3p) 1.96798 -0.36313 94 Cl 6 py Ryd( 4p) 0.00051 0.47023 95 Cl 6 pz Cor( 2p) 1.99997 -7.26301 96 Cl 6 pz Val( 3p) 1.78941 -0.36809 97 Cl 6 pz Ryd( 4p) 0.00063 0.46811 98 Cl 6 dxy Ryd( 3d) 0.00136 0.85889 99 Cl 6 dxz Ryd( 3d) 0.00325 0.94965 100 Cl 6 dyz Ryd( 3d) 0.00047 0.83576 101 Cl 6 dx2y2 Ryd( 3d) 0.00268 0.94551 102 Cl 6 dz2 Ryd( 3d) 0.00114 0.85545 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.09566 9.99971 2.73488 0.16975 12.90434 F 2 -0.56227 1.99997 7.55327 0.00903 9.56227 F 3 -0.52464 1.99997 7.51679 0.00789 9.52464 F 4 -0.56227 1.99997 7.55327 0.00903 9.56227 Cl 5 -0.22324 9.99963 7.21103 0.01259 17.22324 Cl 6 -0.22324 9.99963 7.21103 0.01259 17.22324 ======================================================================= * Total * 0.00000 35.99889 39.78026 0.22086 76.00000 Natural Population -------------------------------------------------------- Core 35.99889 ( 99.9969% of 36) Valence 39.78026 ( 99.4506% of 40) Natural Minimal Basis 75.77914 ( 99.7094% of 76) Natural Rydberg Basis 0.22086 ( 0.2906% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.99)3p( 1.74)3d( 0.12)4p( 0.05) F 2 [core]2S( 1.91)2p( 5.64)3d( 0.01) F 3 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 4 [core]2S( 1.91)2p( 5.64)3d( 0.01) Cl 5 [core]3S( 1.90)3p( 5.31)3d( 0.01) Cl 6 [core]3S( 1.90)3p( 5.31)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 75.00548 0.99452 18 5 0 15 0 5 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 35.99888 ( 99.997% of 36) Valence Lewis 39.00660 ( 97.517% of 40) ================== ============================ Total Lewis 75.00548 ( 98.691% of 76) ----------------------------------------------------- Valence non-Lewis 0.83069 ( 1.093% of 76) Rydberg non-Lewis 0.16382 ( 0.216% of 76) ================== ============================ Total non-Lewis 0.99452 ( 1.309% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92416) BD ( 1) P 1 - F 2 ( 14.42%) 0.3797* P 1 s( 20.45%)p 2.45( 50.01%)d 1.44( 29.54%) 0.0000 0.0000 -0.4511 0.0314 0.0049 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0321 0.0000 0.0020 -0.0107 0.0000 0.0000 0.0045 0.4662 0.2793 ( 85.58%) 0.9251* F 2 s( 22.63%)p 3.41( 77.22%)d 0.01( 0.15%) 0.0000 -0.4755 -0.0107 0.0049 0.0000 0.0000 0.8783 -0.0063 -0.0283 0.0015 0.0000 0.0000 0.0005 0.0335 0.0195 2. (1.94939) BD ( 1) P 1 - F 3 ( 16.86%) 0.4106* P 1 s( 19.49%)p 3.40( 66.30%)d 0.73( 14.21%) 0.0000 0.0000 -0.4412 -0.0147 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8134 -0.0376 0.0000 0.0000 0.0000 -0.2593 -0.2737 ( 83.14%) 0.9118* F 3 s( 23.74%)p 3.21( 76.10%)d 0.01( 0.16%) 0.0000 -0.4871 -0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.8724 -0.0038 0.0000 0.0000 0.0000 -0.0020 -0.0398 3. (1.92416) BD ( 1) P 1 - F 4 ( 14.42%) 0.3797* P 1 s( 20.45%)p 2.45( 50.01%)d 1.44( 29.54%) 0.0000 0.0000 0.4511 -0.0314 -0.0049 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0321 0.0000 -0.0020 0.0107 0.0000 0.0000 0.0045 -0.4662 -0.2793 ( 85.58%) 0.9251* F 4 s( 22.63%)p 3.41( 77.22%)d 0.01( 0.15%) 0.0000 0.4755 0.0107 -0.0049 0.0000 0.0000 0.8783 -0.0063 0.0283 -0.0015 0.0000 0.0000 0.0005 -0.0335 -0.0195 4. (1.90944) BD ( 1) P 1 -Cl 5 ( 31.86%) 0.5644* P 1 s( 19.97%)p 3.24( 64.70%)d 0.77( 15.33%) 0.0000 0.0001 0.4462 0.0260 0.0031 0.0000 0.6958 0.0591 0.0000 0.0000 0.0000 0.0000 -0.3979 -0.0319 0.0000 -0.1111 0.0000 0.3506 0.1342 ( 68.14%) 0.8255*Cl 5 s( 13.55%)p 6.35( 86.07%)d 0.03( 0.38%) 0.0000 0.0000 0.3678 -0.0126 0.0031 0.0000 -0.8015 0.0264 0.0000 0.0000 0.0000 0.0000 0.4664 -0.0141 0.0000 -0.0452 0.0000 0.0417 -0.0051 5. (1.90944) BD ( 1) P 1 -Cl 6 ( 31.86%) 0.5644* P 1 s( 19.97%)p 3.24( 64.70%)d 0.77( 15.33%) 0.0000 0.0001 0.4462 0.0260 0.0031 0.0000 -0.6958 -0.0591 0.0000 0.0000 0.0000 0.0000 -0.3979 -0.0319 0.0000 0.1111 0.0000 0.3506 0.1342 ( 68.14%) 0.8255*Cl 6 s( 13.55%)p 6.35( 86.07%)d 0.03( 0.38%) 0.0000 0.0000 0.3678 -0.0126 0.0031 0.0000 0.8015 -0.0264 0.0000 0.0000 0.0000 0.0000 0.4664 -0.0141 0.0000 0.0452 0.0000 0.0417 -0.0051 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. (1.99978) 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 0.0001 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. (1.99998) 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 0.0000 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 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99994) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 0.0000 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 18. (1.99997) CR ( 5)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 0.0000 0.0000 0.0000 1.0000 0.0000 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. (1.99974) 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 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) 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. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98352) LP ( 1) F 2 s( 77.38%)p 0.29( 22.61%)d 0.00( 0.01%) -0.0001 0.8796 -0.0073 0.0018 0.0000 0.0000 0.4750 -0.0016 -0.0215 0.0002 0.0000 0.0000 0.0006 0.0079 0.0045 25. (1.95730) LP ( 2) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0003 0.0000 0.0000 0.0000 26. (1.94786) LP ( 3) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0054 -0.0015 -0.0002 0.0000 0.0000 0.0351 0.0005 0.9989 0.0016 0.0000 0.0000 -0.0304 0.0012 -0.0008 27. (1.98761) LP ( 1) F 3 s( 76.26%)p 0.31( 23.74%)d 0.00( 0.01%) -0.0001 0.8732 -0.0036 0.0024 0.0000 0.0000 0.0000 0.0000 0.4872 -0.0041 0.0000 0.0000 0.0000 0.0005 -0.0087 28. (1.96481) LP ( 2) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0298 0.0000 0.0000 29. (1.91788) LP ( 3) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0314 0.0000 0.0000 0.0000 30. (1.98352) LP ( 1) F 4 s( 77.38%)p 0.29( 22.61%)d 0.00( 0.01%) -0.0001 0.8796 -0.0073 0.0018 0.0000 0.0000 -0.4750 0.0016 -0.0215 0.0002 0.0000 0.0000 -0.0006 0.0079 0.0045 31. (1.95730) LP ( 2) F 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0028 0.0000 0.0000 0.0000 0.0000 0.0305 0.0003 0.0000 0.0000 0.0000 32. (1.94786) LP ( 3) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0054 -0.0015 -0.0002 0.0000 0.0000 -0.0351 -0.0005 0.9989 0.0016 0.0000 0.0000 0.0304 0.0012 -0.0008 33. (1.98913) LP ( 1)Cl 5 s( 86.44%)p 0.16( 13.56%)d 0.00( 0.00%) 0.0000 -0.0003 0.9297 0.0022 -0.0008 0.0002 0.3204 -0.0056 0.0000 0.0000 0.0000 -0.0001 -0.1814 0.0031 0.0000 0.0045 0.0000 -0.0030 0.0013 34. (1.96895) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0076 0.0000 0.0000 0.0000 -0.0181 0.0000 0.0103 0.0000 0.0000 35. (1.91310) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 -0.0001 0.0041 -0.0021 -0.0001 0.0000 -0.5013 -0.0045 0.0000 0.0000 0.0000 0.0000 -0.8647 -0.0111 0.0000 0.0151 0.0000 0.0120 -0.0217 36. (1.98913) LP ( 1)Cl 6 s( 86.44%)p 0.16( 13.56%)d 0.00( 0.00%) 0.0000 -0.0003 0.9297 0.0022 -0.0008 -0.0002 -0.3204 0.0056 0.0000 0.0000 0.0000 -0.0001 -0.1814 0.0031 0.0000 -0.0045 0.0000 -0.0030 0.0013 37. (1.96895) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0076 0.0000 0.0000 0.0000 0.0181 0.0000 0.0103 0.0000 0.0000 38. (1.91310) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 -0.0001 0.0041 -0.0021 -0.0001 0.0000 0.5013 0.0045 0.0000 0.0000 0.0000 0.0000 -0.8647 -0.0111 0.0000 -0.0151 0.0000 0.0120 -0.0217 39. (0.04526) RY*( 1) P 1 s( 0.00%)p 1.00( 41.58%)d 1.40( 58.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1748 -0.6207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7643 0.0000 0.0000 0.0000 40. (0.03972) RY*( 2) P 1 s( 0.09%)p99.99( 32.88%)d99.99( 67.03%) 0.0000 0.0000 0.0124 0.0198 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1441 0.5550 0.0000 0.0000 0.0000 -0.4031 0.7126 41. (0.01936) RY*( 3) P 1 s( 0.00%)p 1.00( 8.70%)d10.49( 91.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 -0.2943 0.0000 0.0000 0.0000 0.0000 0.0000 0.9555 0.0000 0.0000 42. (0.01905) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 43. (0.01486) RY*( 5) P 1 s( 0.00%)p 1.00( 91.30%)d 0.10( 8.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0415 0.9546 0.0000 0.0000 0.0000 0.0000 0.0000 0.2949 0.0000 0.0000 44. (0.00630) RY*( 6) P 1 s( 8.99%)p 7.02( 63.13%)d 3.10( 27.88%) 0.0000 0.0000 0.0049 0.2990 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.7942 0.0000 0.0000 0.0000 -0.2958 0.4374 45. (0.00394) RY*( 7) P 1 s( 0.00%)p 1.00( 60.89%)d 0.64( 39.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0336 0.7796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6254 0.0000 0.0000 0.0000 46. (0.00183) RY*( 8) P 1 s( 90.75%)p 0.06( 5.76%)d 0.04( 3.49%) 0.0000 0.0000 -0.0032 0.9513 -0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.2391 0.0000 0.0000 0.0000 0.0471 -0.1808 47. (0.00001) RY*( 9) P 1 s( 99.83%)p 0.00( 0.04%)d 0.00( 0.13%) 48. (0.00145) RY*( 1) F 2 s( 88.68%)p 0.07( 6.01%)d 0.06( 5.30%) 0.0000 0.0039 0.9333 0.1253 0.0000 0.0000 0.0019 -0.2425 -0.0001 -0.0362 0.0000 0.0000 -0.0517 0.1392 0.1761 49. (0.00033) RY*( 2) F 2 s( 33.15%)p 1.66( 55.14%)d 0.35( 11.71%) 0.0000 -0.0023 -0.1099 0.5652 0.0000 0.0000 0.0044 -0.3418 0.0030 -0.6592 0.0000 0.0000 0.0688 -0.1144 -0.3151 50. (0.00021) RY*( 3) F 2 s( 20.93%)p 2.39( 49.95%)d 1.39( 29.11%) 0.0000 -0.0037 -0.0405 0.4557 0.0000 0.0000 0.0120 -0.3027 -0.0035 0.6385 0.0000 0.0000 -0.0970 -0.5308 -0.0042 51. (0.00015) RY*( 4) F 2 s( 0.00%)p 1.00( 78.09%)d 0.28( 21.91%) 0.0000 0.0000 0.0000 0.0000 -0.0049 0.8837 0.0000 0.0000 0.0000 0.0000 -0.0842 -0.4604 0.0000 0.0000 0.0000 52. (0.00006) RY*( 5) F 2 s( 0.00%)p 1.00( 16.94%)d 4.90( 83.06%) 53. (0.00004) RY*( 6) F 2 s( 26.76%)p 0.15( 3.98%)d 2.59( 69.26%) 54. (0.00002) RY*( 7) F 2 s( 0.03%)p99.99( 3.16%)d99.99( 96.81%) 55. (0.00000) RY*( 8) F 2 s( 29.55%)p 2.33( 68.84%)d 0.05( 1.61%) 56. (0.00001) RY*( 9) F 2 s( 0.00%)p 1.00( 5.06%)d18.78( 94.94%) 57. (0.00001) RY*(10) F 2 s( 0.88%)p14.92( 13.18%)d97.34( 85.94%) 58. (0.00069) RY*( 1) F 3 s( 92.06%)p 0.03( 3.05%)d 0.05( 4.88%) 0.0000 0.0028 0.9501 0.1340 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.1747 0.0000 0.0000 0.0000 -0.0377 -0.2178 59. (0.00033) RY*( 2) F 3 s( 0.00%)p 1.00( 90.96%)d 0.10( 9.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9537 0.0000 0.0000 0.0000 0.0000 -0.3006 0.0000 0.0000 60. (0.00014) RY*( 3) F 3 s( 23.17%)p 0.71( 16.53%)d 2.60( 60.30%) 0.0000 -0.0083 0.0167 0.4810 0.0000 0.0000 0.0000 0.0000 0.0196 -0.4061 0.0000 0.0000 0.0000 0.4792 0.6110 61. (0.00008) RY*( 4) F 3 s( 0.00%)p 1.00( 96.28%)d 0.04( 3.72%) 62. (0.00003) RY*( 5) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00000) RY*( 6) F 3 s( 46.83%)p 1.13( 52.98%)d 0.00( 0.19%) 64. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 3.82%)d25.21( 96.18%) 65. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 9.12%)d 9.96( 90.88%) 66. (0.00001) RY*( 9) F 3 s( 19.32%)p 0.86( 16.54%)d 3.32( 64.14%) 67. (0.00001) RY*(10) F 3 s( 18.62%)p 0.59( 11.06%)d 3.78( 70.32%) 68. (0.00145) RY*( 1) F 4 s( 88.68%)p 0.07( 6.01%)d 0.06( 5.30%) 0.0000 0.0039 0.9333 0.1253 0.0000 0.0000 -0.0019 0.2425 -0.0001 -0.0362 0.0000 0.0000 0.0517 0.1392 0.1761 69. (0.00033) RY*( 2) F 4 s( 33.15%)p 1.66( 55.14%)d 0.35( 11.71%) 0.0000 -0.0023 -0.1099 0.5652 0.0000 0.0000 -0.0044 0.3418 0.0030 -0.6592 0.0000 0.0000 -0.0688 -0.1144 -0.3151 70. (0.00021) RY*( 3) F 4 s( 20.93%)p 2.39( 49.95%)d 1.39( 29.11%) 0.0000 -0.0037 -0.0405 0.4557 0.0000 0.0000 -0.0120 0.3027 -0.0035 0.6385 0.0000 0.0000 0.0970 -0.5308 -0.0042 71. (0.00015) RY*( 4) F 4 s( 0.00%)p 1.00( 78.09%)d 0.28( 21.91%) 0.0000 0.0000 0.0000 0.0000 -0.0049 0.8837 0.0000 0.0000 0.0000 0.0000 0.0842 -0.4604 0.0000 0.0000 0.0000 72. (0.00006) RY*( 5) F 4 s( 0.00%)p 1.00( 16.94%)d 4.90( 83.06%) 73. (0.00004) RY*( 6) F 4 s( 26.76%)p 0.15( 3.98%)d 2.59( 69.26%) 74. (0.00002) RY*( 7) F 4 s( 0.03%)p99.99( 3.16%)d99.99( 96.81%) 75. (0.00000) RY*( 8) F 4 s( 29.55%)p 2.33( 68.84%)d 0.05( 1.61%) 76. (0.00001) RY*( 9) F 4 s( 0.00%)p 1.00( 5.06%)d18.78( 94.94%) 77. (0.00001) RY*(10) F 4 s( 0.88%)p14.92( 13.18%)d97.34( 85.94%) 78. (0.00169) RY*( 1)Cl 5 s( 63.38%)p 0.51( 32.33%)d 0.07( 4.29%) 0.0000 0.0000 0.0074 0.7960 0.0152 0.0000 -0.0333 -0.5315 0.0000 0.0000 0.0000 0.0000 0.0127 0.1987 0.0000 0.0086 0.0000 -0.1829 0.0969 79. (0.00101) RY*( 2)Cl 5 s( 0.00%)p 1.00( 8.95%)d10.18( 91.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 -0.2983 0.0000 0.0000 0.0000 0.8242 0.0000 -0.4809 0.0000 0.0000 80. (0.00034) RY*( 3)Cl 5 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.9541 0.0000 0.0000 0.0000 0.2711 0.0000 -0.1273 0.0000 0.0000 81. (0.00029) RY*( 4)Cl 5 s( 0.85%)p 1.01( 0.86%)d99.99( 98.29%) 0.0000 0.0000 0.0069 0.0897 0.0200 0.0000 -0.0064 -0.0479 0.0000 0.0000 0.0000 0.0000 0.0359 -0.0707 0.0000 0.7099 0.0000 0.1323 -0.6793 82. (0.00022) RY*( 5)Cl 5 s( 16.61%)p 1.18( 19.53%)d 3.84( 63.86%) 0.0000 0.0000 -0.0110 0.3680 0.1749 0.0000 0.0405 0.2573 0.0000 0.0000 0.0000 0.0000 -0.0163 -0.3566 0.0000 -0.5895 0.0000 0.1733 -0.5109 83. (0.00012) RY*( 6)Cl 5 s( 1.46%)p 7.58( 11.03%)d60.12( 87.51%) 0.0000 0.0000 -0.0107 -0.0120 0.1196 0.0000 0.0286 -0.2227 0.0000 0.0000 0.0000 0.0000 -0.0096 0.2446 0.0000 -0.0479 0.0000 0.9263 0.1217 84. (0.00008) RY*( 7)Cl 5 s( 2.23%)p42.29( 94.17%)d 1.62( 3.60%) 85. (0.00003) RY*( 8)Cl 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 86. (0.00001) RY*( 9)Cl 5 s( 19.67%)p 2.16( 42.41%)d 1.93( 37.92%) 87. (0.00000) RY*(10)Cl 5 s( 95.82%)p 0.00( 0.12%)d 0.04( 4.06%) 88. (0.00169) RY*( 1)Cl 6 s( 63.38%)p 0.51( 32.33%)d 0.07( 4.29%) 0.0000 0.0000 0.0074 0.7960 0.0152 0.0000 0.0333 0.5315 0.0000 0.0000 0.0000 0.0000 0.0127 0.1987 0.0000 -0.0086 0.0000 -0.1829 0.0969 89. (0.00101) RY*( 2)Cl 6 s( 0.00%)p 1.00( 8.95%)d10.18( 91.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.2983 0.0000 0.0000 0.0000 0.8242 0.0000 0.4809 0.0000 0.0000 90. (0.00034) RY*( 3)Cl 6 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.9541 0.0000 0.0000 0.0000 -0.2711 0.0000 -0.1273 0.0000 0.0000 91. (0.00029) RY*( 4)Cl 6 s( 0.85%)p 1.01( 0.86%)d99.99( 98.29%) 0.0000 0.0000 0.0069 0.0897 0.0200 0.0000 0.0064 0.0479 0.0000 0.0000 0.0000 0.0000 0.0359 -0.0707 0.0000 -0.7099 0.0000 0.1323 -0.6793 92. (0.00022) RY*( 5)Cl 6 s( 16.61%)p 1.18( 19.53%)d 3.84( 63.86%) 0.0000 0.0000 -0.0110 0.3680 0.1749 0.0000 -0.0405 -0.2573 0.0000 0.0000 0.0000 0.0000 -0.0163 -0.3566 0.0000 0.5895 0.0000 0.1733 -0.5109 93. (0.00012) RY*( 6)Cl 6 s( 1.46%)p 7.58( 11.03%)d60.12( 87.51%) 0.0000 0.0000 -0.0107 -0.0120 0.1196 0.0000 -0.0286 0.2227 0.0000 0.0000 0.0000 0.0000 -0.0096 0.2446 0.0000 0.0479 0.0000 0.9263 0.1217 94. (0.00008) RY*( 7)Cl 6 s( 2.23%)p42.29( 94.17%)d 1.62( 3.60%) 95. (0.00003) RY*( 8)Cl 6 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 96. (0.00001) RY*( 9)Cl 6 s( 19.67%)p 2.16( 42.41%)d 1.93( 37.92%) 97. (0.00000) RY*(10)Cl 6 s( 95.82%)p 0.00( 0.12%)d 0.04( 4.06%) 98. (0.17047) BD*( 1) P 1 - F 2 ( 85.58%) 0.9251* P 1 s( 20.45%)p 2.45( 50.01%)d 1.44( 29.54%) 0.0000 0.0000 -0.4511 0.0314 0.0049 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0321 0.0000 0.0020 -0.0107 0.0000 0.0000 0.0045 0.4662 0.2793 ( 14.42%) -0.3797* F 2 s( 22.63%)p 3.41( 77.22%)d 0.01( 0.15%) 0.0000 -0.4755 -0.0107 0.0049 0.0000 0.0000 0.8783 -0.0063 -0.0283 0.0015 0.0000 0.0000 0.0005 0.0335 0.0195 99. (0.19143) BD*( 1) P 1 - F 3 ( 83.14%) 0.9118* P 1 s( 19.49%)p 3.40( 66.30%)d 0.73( 14.21%) 0.0000 0.0000 -0.4412 -0.0147 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8134 -0.0376 0.0000 0.0000 0.0000 -0.2593 -0.2737 ( 16.86%) -0.4106* F 3 s( 23.74%)p 3.21( 76.10%)d 0.01( 0.16%) 0.0000 -0.4871 -0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.8724 -0.0038 0.0000 0.0000 0.0000 -0.0020 -0.0398 100. (0.17047) BD*( 1) P 1 - F 4 ( 85.58%) 0.9251* P 1 s( 20.45%)p 2.45( 50.01%)d 1.44( 29.54%) 0.0000 0.0000 0.4511 -0.0314 -0.0049 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0321 0.0000 -0.0020 0.0107 0.0000 0.0000 0.0045 -0.4662 -0.2793 ( 14.42%) -0.3797* F 4 s( 22.63%)p 3.41( 77.22%)d 0.01( 0.15%) 0.0000 0.4755 0.0107 -0.0049 0.0000 0.0000 0.8783 -0.0063 0.0283 -0.0015 0.0000 0.0000 0.0005 -0.0335 -0.0195 101. (0.14916) BD*( 1) P 1 -Cl 5 ( 68.14%) 0.8255* P 1 s( 19.97%)p 3.24( 64.70%)d 0.77( 15.33%) 0.0000 0.0001 0.4462 0.0260 0.0031 0.0000 0.6958 0.0591 0.0000 0.0000 0.0000 0.0000 -0.3979 -0.0319 0.0000 -0.1111 0.0000 0.3506 0.1342 ( 31.86%) -0.5644*Cl 5 s( 13.55%)p 6.35( 86.07%)d 0.03( 0.38%) 0.0000 0.0000 0.3678 -0.0126 0.0031 0.0000 -0.8015 0.0264 0.0000 0.0000 0.0000 0.0000 0.4664 -0.0141 0.0000 -0.0452 0.0000 0.0417 -0.0051 102. (0.14916) BD*( 1) P 1 -Cl 6 ( 68.14%) 0.8255* P 1 s( 19.97%)p 3.24( 64.70%)d 0.77( 15.33%) 0.0000 0.0001 0.4462 0.0260 0.0031 0.0000 -0.6958 -0.0591 0.0000 0.0000 0.0000 0.0000 -0.3979 -0.0319 0.0000 0.1111 0.0000 0.3506 0.1342 ( 31.86%) -0.5644*Cl 6 s( 13.55%)p 6.35( 86.07%)d 0.03( 0.38%) 0.0000 0.0000 0.3678 -0.0126 0.0031 0.0000 0.8015 -0.0264 0.0000 0.0000 0.0000 0.0000 0.4664 -0.0141 0.0000 0.0452 0.0000 0.0417 -0.0051 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 90.0 90.0 -- -- -- 88.2 270.0 1.8 3. BD ( 1) P 1 - F 4 90.0 270.0 -- -- -- 88.2 90.0 1.8 25. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 3) F 2 -- -- 2.0 90.0 -- -- -- -- 28. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 29. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 32. LP ( 3) F 4 -- -- 2.0 270.0 -- -- -- -- 34. LP ( 2)Cl 5 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 3)Cl 5 -- -- 150.0 180.0 -- -- -- -- 37. LP ( 2)Cl 6 -- -- 90.0 90.0 -- -- -- -- 38. LP ( 3)Cl 6 -- -- 150.0 0.0 -- -- -- -- 98. BD*( 1) P 1 - F 2 90.0 90.0 -- -- -- 88.2 270.0 1.8 100. BD*( 1) P 1 - F 4 90.0 270.0 -- -- -- 88.2 90.0 1.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - F 2 / 43. RY*( 5) P 1 0.53 1.21 0.023 1. BD ( 1) P 1 - F 2 / 98. BD*( 1) P 1 - F 2 0.52 1.17 0.023 1. BD ( 1) P 1 - F 2 / 99. BD*( 1) P 1 - F 3 24.42 0.99 0.143 1. BD ( 1) P 1 - F 2 /100. BD*( 1) P 1 - F 4 18.76 1.17 0.135 1. BD ( 1) P 1 - F 2 /101. BD*( 1) P 1 -Cl 5 16.54 0.93 0.113 1. BD ( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 16.54 0.93 0.113 2. BD ( 1) P 1 - F 3 / 40. RY*( 2) P 1 0.62 1.41 0.026 2. BD ( 1) P 1 - F 3 / 98. BD*( 1) P 1 - F 2 25.68 1.22 0.163 2. BD ( 1) P 1 - F 3 /100. BD*( 1) P 1 - F 4 25.68 1.22 0.163 2. BD ( 1) P 1 - F 3 /101. BD*( 1) P 1 -Cl 5 1.06 0.99 0.030 2. BD ( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 1.06 0.99 0.030 3. BD ( 1) P 1 - F 4 / 43. RY*( 5) P 1 0.53 1.21 0.023 3. BD ( 1) P 1 - F 4 / 98. BD*( 1) P 1 - F 2 18.76 1.17 0.135 3. BD ( 1) P 1 - F 4 / 99. BD*( 1) P 1 - F 3 24.42 0.99 0.143 3. BD ( 1) P 1 - F 4 /100. BD*( 1) P 1 - F 4 0.52 1.17 0.023 3. BD ( 1) P 1 - F 4 /101. BD*( 1) P 1 -Cl 5 16.54 0.93 0.113 3. BD ( 1) P 1 - F 4 /102. BD*( 1) P 1 -Cl 6 16.54 0.93 0.113 4. BD ( 1) P 1 -Cl 5 / 39. RY*( 1) P 1 0.56 1.04 0.022 4. BD ( 1) P 1 -Cl 5 / 48. RY*( 1) F 2 0.76 2.33 0.038 4. BD ( 1) P 1 -Cl 5 / 68. RY*( 1) F 4 0.76 2.33 0.038 4. BD ( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 41.54 0.97 0.183 4. BD ( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 1.82 0.80 0.035 4. BD ( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 41.54 0.97 0.183 4. BD ( 1) P 1 -Cl 5 /101. BD*( 1) P 1 -Cl 5 0.72 0.74 0.021 4. BD ( 1) P 1 -Cl 5 /102. BD*( 1) P 1 -Cl 6 2.92 0.74 0.042 5. BD ( 1) P 1 -Cl 6 / 39. RY*( 1) P 1 0.56 1.04 0.022 5. BD ( 1) P 1 -Cl 6 / 48. RY*( 1) F 2 0.76 2.33 0.038 5. BD ( 1) P 1 -Cl 6 / 68. RY*( 1) F 4 0.76 2.33 0.038 5. BD ( 1) P 1 -Cl 6 / 98. BD*( 1) P 1 - F 2 41.54 0.97 0.183 5. BD ( 1) P 1 -Cl 6 / 99. BD*( 1) P 1 - F 3 1.82 0.80 0.035 5. BD ( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 41.54 0.97 0.183 5. BD ( 1) P 1 -Cl 6 /101. BD*( 1) P 1 -Cl 5 2.92 0.74 0.042 5. BD ( 1) P 1 -Cl 6 /102. BD*( 1) P 1 -Cl 6 0.72 0.74 0.021 7. CR ( 2) P 1 / 98. BD*( 1) P 1 - F 2 2.13 8.09 0.122 7. CR ( 2) P 1 / 99. BD*( 1) P 1 - F 3 1.87 7.91 0.114 7. CR ( 2) P 1 /100. BD*( 1) P 1 - F 4 2.13 8.09 0.122 11. CR ( 1) F 2 / 43. RY*( 5) P 1 1.23 24.85 0.156 11. CR ( 1) F 2 /100. BD*( 1) P 1 - F 4 2.43 24.80 0.229 12. CR ( 1) F 3 / 40. RY*( 2) P 1 1.01 25.02 0.144 12. CR ( 1) F 3 / 44. RY*( 6) P 1 0.68 24.96 0.117 13. CR ( 1) F 4 / 43. RY*( 5) P 1 1.23 24.85 0.156 13. CR ( 1) F 4 / 98. BD*( 1) P 1 - F 2 2.43 24.80 0.229 15. CR ( 2)Cl 5 / 39. RY*( 1) P 1 1.84 10.78 0.127 15. CR ( 2)Cl 5 / 45. RY*( 7) P 1 0.51 10.91 0.067 15. CR ( 2)Cl 5 / 99. BD*( 1) P 1 - F 3 0.72 10.54 0.082 15. CR ( 2)Cl 5 /102. BD*( 1) P 1 -Cl 6 0.65 10.48 0.076 20. CR ( 2)Cl 6 / 39. RY*( 1) P 1 1.84 10.78 0.127 20. CR ( 2)Cl 6 / 45. RY*( 7) P 1 0.51 10.91 0.067 20. CR ( 2)Cl 6 / 99. BD*( 1) P 1 - F 3 0.72 10.54 0.082 20. CR ( 2)Cl 6 /101. BD*( 1) P 1 -Cl 5 0.65 10.48 0.076 24. LP ( 1) F 2 / 43. RY*( 5) P 1 4.86 1.47 0.075 24. LP ( 1) F 2 / 46. RY*( 8) P 1 0.58 1.60 0.027 24. LP ( 1) F 2 / 99. BD*( 1) P 1 - F 3 0.88 1.25 0.031 24. LP ( 1) F 2 /100. BD*( 1) P 1 - F 4 8.51 1.43 0.102 25. LP ( 2) F 2 / 39. RY*( 1) P 1 0.82 0.82 0.023 25. LP ( 2) F 2 / 42. RY*( 4) P 1 4.48 1.01 0.061 25. LP ( 2) F 2 /101. BD*( 1) P 1 -Cl 5 3.86 0.52 0.041 25. LP ( 2) F 2 /102. BD*( 1) P 1 -Cl 6 3.86 0.52 0.041 26. LP ( 3) F 2 / 41. RY*( 3) P 1 3.94 1.01 0.057 26. LP ( 3) F 2 / 99. BD*( 1) P 1 - F 3 7.47 0.58 0.061 26. LP ( 3) F 2 /101. BD*( 1) P 1 -Cl 5 1.41 0.51 0.025 26. LP ( 3) F 2 /102. BD*( 1) P 1 -Cl 6 1.41 0.51 0.025 27. LP ( 1) F 3 / 40. RY*( 2) P 1 1.87 1.62 0.049 27. LP ( 1) F 3 / 44. RY*( 6) P 1 3.74 1.55 0.068 27. LP ( 1) F 3 / 98. BD*( 1) P 1 - F 2 0.83 1.44 0.032 27. LP ( 1) F 3 /100. BD*( 1) P 1 - F 4 0.83 1.44 0.032 27. LP ( 1) F 3 /101. BD*( 1) P 1 -Cl 5 1.29 1.20 0.036 27. LP ( 1) F 3 /102. BD*( 1) P 1 -Cl 6 1.29 1.20 0.036 28. LP ( 2) F 3 / 41. RY*( 3) P 1 3.91 1.03 0.057 28. LP ( 2) F 3 / 98. BD*( 1) P 1 - F 2 4.72 0.77 0.056 28. LP ( 2) F 3 /100. BD*( 1) P 1 - F 4 4.72 0.77 0.056 29. LP ( 3) F 3 / 39. RY*( 1) P 1 8.01 0.84 0.074 29. LP ( 3) F 3 /101. BD*( 1) P 1 -Cl 5 6.82 0.54 0.055 29. LP ( 3) F 3 /102. BD*( 1) P 1 -Cl 6 6.82 0.54 0.055 30. LP ( 1) F 4 / 43. RY*( 5) P 1 4.86 1.47 0.075 30. LP ( 1) F 4 / 46. RY*( 8) P 1 0.58 1.60 0.027 30. LP ( 1) F 4 / 98. BD*( 1) P 1 - F 2 8.51 1.43 0.102 30. LP ( 1) F 4 / 99. BD*( 1) P 1 - F 3 0.88 1.25 0.031 31. LP ( 2) F 4 / 39. RY*( 1) P 1 0.82 0.82 0.023 31. LP ( 2) F 4 / 42. RY*( 4) P 1 4.48 1.01 0.061 31. LP ( 2) F 4 /101. BD*( 1) P 1 -Cl 5 3.86 0.52 0.041 31. LP ( 2) F 4 /102. BD*( 1) P 1 -Cl 6 3.86 0.52 0.041 32. LP ( 3) F 4 / 41. RY*( 3) P 1 3.94 1.01 0.057 32. LP ( 3) F 4 / 99. BD*( 1) P 1 - F 3 7.47 0.58 0.061 32. LP ( 3) F 4 /101. BD*( 1) P 1 -Cl 5 1.41 0.51 0.025 32. LP ( 3) F 4 /102. BD*( 1) P 1 -Cl 6 1.41 0.51 0.025 33. LP ( 1)Cl 5 / 39. RY*( 1) P 1 1.79 1.34 0.044 33. LP ( 1)Cl 5 / 45. RY*( 7) P 1 1.36 1.47 0.040 33. LP ( 1)Cl 5 / 98. BD*( 1) P 1 - F 2 0.73 1.28 0.028 33. LP ( 1)Cl 5 / 99. BD*( 1) P 1 - F 3 1.44 1.10 0.037 33. LP ( 1)Cl 5 /100. BD*( 1) P 1 - F 4 0.73 1.28 0.028 33. LP ( 1)Cl 5 /102. BD*( 1) P 1 -Cl 6 1.54 1.04 0.037 34. LP ( 2)Cl 5 / 42. RY*( 4) P 1 1.60 0.94 0.035 34. LP ( 2)Cl 5 / 98. BD*( 1) P 1 - F 2 3.62 0.68 0.046 34. LP ( 2)Cl 5 /100. BD*( 1) P 1 - F 4 3.62 0.68 0.046 35. LP ( 3)Cl 5 / 39. RY*( 1) P 1 1.15 0.74 0.026 35. LP ( 3)Cl 5 / 40. RY*( 2) P 1 2.30 0.86 0.040 35. LP ( 3)Cl 5 / 99. BD*( 1) P 1 - F 3 7.01 0.50 0.054 35. LP ( 3)Cl 5 /102. BD*( 1) P 1 -Cl 6 5.36 0.44 0.044 36. LP ( 1)Cl 6 / 39. RY*( 1) P 1 1.79 1.34 0.044 36. LP ( 1)Cl 6 / 45. RY*( 7) P 1 1.36 1.47 0.040 36. LP ( 1)Cl 6 / 98. BD*( 1) P 1 - F 2 0.73 1.28 0.028 36. LP ( 1)Cl 6 / 99. BD*( 1) P 1 - F 3 1.44 1.10 0.037 36. LP ( 1)Cl 6 /100. BD*( 1) P 1 - F 4 0.73 1.28 0.028 36. LP ( 1)Cl 6 /101. BD*( 1) P 1 -Cl 5 1.54 1.04 0.037 37. LP ( 2)Cl 6 / 42. RY*( 4) P 1 1.60 0.94 0.035 37. LP ( 2)Cl 6 / 98. BD*( 1) P 1 - F 2 3.62 0.68 0.046 37. LP ( 2)Cl 6 /100. BD*( 1) P 1 - F 4 3.62 0.68 0.046 38. LP ( 3)Cl 6 / 39. RY*( 1) P 1 1.15 0.74 0.026 38. LP ( 3)Cl 6 / 40. RY*( 2) P 1 2.30 0.86 0.040 38. LP ( 3)Cl 6 / 99. BD*( 1) P 1 - F 3 7.01 0.50 0.054 38. LP ( 3)Cl 6 /101. BD*( 1) P 1 -Cl 5 5.36 0.44 0.044 98. BD*( 1) P 1 - F 2 / 43. RY*( 5) P 1 5.33 0.04 0.044 98. BD*( 1) P 1 - F 2 / 46. RY*( 8) P 1 0.51 0.17 0.028 98. BD*( 1) P 1 - F 2 / 68. RY*( 1) F 4 0.82 1.36 0.102 99. BD*( 1) P 1 - F 3 / 40. RY*( 2) P 1 16.06 0.36 0.199 99. BD*( 1) P 1 - F 3 / 44. RY*( 6) P 1 1.37 0.29 0.057 99. BD*( 1) P 1 - F 3 / 46. RY*( 8) P 1 1.50 0.35 0.065 99. BD*( 1) P 1 - F 3 / 58. RY*( 1) F 3 0.92 1.70 0.114 99. BD*( 1) P 1 - F 3 / 98. BD*( 1) P 1 - F 2 41.72 0.18 0.180 99. BD*( 1) P 1 - F 3 /100. BD*( 1) P 1 - F 4 41.72 0.18 0.180 100. BD*( 1) P 1 - F 4 / 43. RY*( 5) P 1 5.33 0.04 0.044 100. BD*( 1) P 1 - F 4 / 46. RY*( 8) P 1 0.51 0.17 0.028 100. BD*( 1) P 1 - F 4 / 48. RY*( 1) F 2 0.82 1.36 0.102 101. BD*( 1) P 1 -Cl 5 / 39. RY*( 1) P 1 4.12 0.30 0.101 101. BD*( 1) P 1 -Cl 5 / 40. RY*( 2) P 1 1.12 0.42 0.063 101. BD*( 1) P 1 -Cl 5 / 44. RY*( 6) P 1 0.56 0.35 0.045 101. BD*( 1) P 1 -Cl 5 / 45. RY*( 7) P 1 0.85 0.43 0.062 101. BD*( 1) P 1 -Cl 5 / 78. RY*( 1)Cl 5 2.44 0.54 0.118 101. BD*( 1) P 1 -Cl 5 / 82. RY*( 5)Cl 5 1.43 0.81 0.111 101. BD*( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 23.15 0.24 0.165 101. BD*( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 6.47 0.06 0.043 101. BD*( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 23.15 0.24 0.165 102. BD*( 1) P 1 -Cl 6 / 39. RY*( 1) P 1 4.12 0.30 0.101 102. BD*( 1) P 1 -Cl 6 / 40. RY*( 2) P 1 1.12 0.42 0.063 102. BD*( 1) P 1 -Cl 6 / 44. RY*( 6) P 1 0.56 0.35 0.045 102. BD*( 1) P 1 -Cl 6 / 45. RY*( 7) P 1 0.85 0.43 0.062 102. BD*( 1) P 1 -Cl 6 / 88. RY*( 1)Cl 6 2.44 0.54 0.118 102. BD*( 1) P 1 -Cl 6 / 92. RY*( 5)Cl 6 1.43 0.81 0.111 102. BD*( 1) P 1 -Cl 6 / 98. BD*( 1) P 1 - F 2 23.15 0.24 0.165 102. BD*( 1) P 1 -Cl 6 / 99. BD*( 1) P 1 - F 3 6.47 0.06 0.043 102. BD*( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 23.15 0.24 0.165 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3PCl2) 1. BD ( 1) P 1 - F 2 1.92416 -0.85484 99(g),100(g),101(g),102(g) 98(g),43(g) 2. BD ( 1) P 1 - F 3 1.94939 -0.91028 98(g),100(g),101(g),102(g) 40(g) 3. BD ( 1) P 1 - F 4 1.92416 -0.85484 99(g),98(g),101(g),102(g) 100(g),43(g) 4. BD ( 1) P 1 -Cl 5 1.90944 -0.66227 98(g),100(g),102(g),99(g) 48(v),68(v),101(g),39(g) 5. BD ( 1) P 1 -Cl 6 1.90944 -0.66227 98(g),100(g),101(g),99(g) 48(v),68(v),102(g),39(g) 6. CR ( 1) P 1 2.00000 -76.33212 7. CR ( 2) P 1 1.99978 -7.77527 98(g),100(g),99(g) 8. CR ( 3) P 1 1.99997 -4.96397 9. CR ( 4) P 1 1.99998 -4.95961 10. CR ( 5) P 1 1.99998 -4.96310 11. CR ( 1) F 2 1.99997 -24.49195 100(v),43(v) 12. CR ( 1) F 3 1.99997 -24.52840 40(v),44(v) 13. CR ( 1) F 4 1.99997 -24.49195 98(v),43(v) 14. CR ( 1)Cl 5 2.00000 -100.43008 15. CR ( 2)Cl 5 1.99974 -10.40317 39(v),99(v),102(v),45(v) 40(v) 16. CR ( 3)Cl 5 1.99994 -7.26699 17. CR ( 4)Cl 5 1.99998 -7.25935 18. CR ( 5)Cl 5 1.99997 -7.26301 19. CR ( 1)Cl 6 2.00000 -100.43008 20. CR ( 2)Cl 6 1.99974 -10.40317 39(v),99(v),101(v),45(v) 40(v) 21. CR ( 3)Cl 6 1.99994 -7.26699 22. CR ( 4)Cl 6 1.99998 -7.25935 23. CR ( 5)Cl 6 1.99997 -7.26301 24. LP ( 1) F 2 1.98352 -1.11547 100(v),43(v),99(v),46(v) 25. LP ( 2) F 2 1.95730 -0.43994 42(v),101(v),102(v),39(v) 26. LP ( 3) F 2 1.94786 -0.43864 99(v),41(v),101(v),102(v) 27. LP ( 1) F 3 1.98761 -1.12587 44(v),40(v),101(v),102(v) 98(v),100(v) 28. LP ( 2) F 3 1.96481 -0.45888 98(v),100(v),41(v) 29. LP ( 3) F 3 1.91788 -0.46084 39(v),101(v),102(v) 30. LP ( 1) F 4 1.98352 -1.11547 98(v),43(v),99(v),46(v) 31. LP ( 2) F 4 1.95730 -0.43994 42(v),101(v),102(v),39(v) 32. LP ( 3) F 4 1.94786 -0.43864 99(v),41(v),101(v),102(v) 33. LP ( 1)Cl 5 1.98913 -0.96634 39(v),102(v),99(v),45(v) 98(v),100(v) 34. LP ( 2)Cl 5 1.96895 -0.36329 98(v),100(v),42(v) 35. LP ( 3)Cl 5 1.91310 -0.36625 99(v),102(v),40(v),39(v) 36. LP ( 1)Cl 6 1.98913 -0.96634 39(v),101(v),99(v),45(v) 98(v),100(v) 37. LP ( 2)Cl 6 1.96895 -0.36329 98(v),100(v),42(v) 38. LP ( 3)Cl 6 1.91310 -0.36625 99(v),101(v),40(v),39(v) 39. RY*( 1) P 1 0.04526 0.37751 40. RY*( 2) P 1 0.03972 0.49532 41. RY*( 3) P 1 0.01936 0.57148 42. RY*( 4) P 1 0.01905 0.57253 43. RY*( 5) P 1 0.01486 0.35411 44. RY*( 6) P 1 0.00630 0.42673 45. RY*( 7) P 1 0.00394 0.50226 46. RY*( 8) P 1 0.00183 0.48309 47. RY*( 9) P 1 0.00001 3.24510 48. RY*( 1) F 2 0.00145 1.67120 49. RY*( 2) F 2 0.00033 2.11692 50. RY*( 3) F 2 0.00021 2.09551 51. RY*( 4) F 2 0.00015 1.43991 52. RY*( 5) F 2 0.00006 1.72142 53. RY*( 6) F 2 0.00004 2.46062 54. RY*( 7) F 2 0.00002 1.88242 55. RY*( 8) F 2 0.00000 2.79964 56. RY*( 9) F 2 0.00001 1.87273 57. RY*( 10) F 2 0.00001 1.75068 58. RY*( 1) F 3 0.00069 1.83707 59. RY*( 2) F 3 0.00033 1.48880 60. RY*( 3) F 3 0.00014 2.43437 61. RY*( 4) F 3 0.00008 1.35863 62. RY*( 5) F 3 0.00003 1.78366 63. RY*( 6) F 3 0.00000 3.29819 64. RY*( 7) F 3 0.00001 1.89852 65. RY*( 8) F 3 0.00001 1.80067 66. RY*( 9) F 3 0.00001 1.99736 67. RY*( 10) F 3 0.00001 2.12278 68. RY*( 1) F 4 0.00145 1.67120 69. RY*( 2) F 4 0.00033 2.11692 70. RY*( 3) F 4 0.00021 2.09551 71. RY*( 4) F 4 0.00015 1.43991 72. RY*( 5) F 4 0.00006 1.72142 73. RY*( 6) F 4 0.00004 2.46062 74. RY*( 7) F 4 0.00002 1.88242 75. RY*( 8) F 4 0.00000 2.79964 76. RY*( 9) F 4 0.00001 1.87273 77. RY*( 10) F 4 0.00001 1.75068 78. RY*( 1)Cl 5 0.00169 0.61332 79. RY*( 2)Cl 5 0.00101 0.87191 80. RY*( 3)Cl 5 0.00034 0.47032 81. RY*( 4)Cl 5 0.00029 0.88310 82. RY*( 5)Cl 5 0.00022 0.88526 83. RY*( 6)Cl 5 0.00012 0.95812 84. RY*( 7)Cl 5 0.00008 0.47669 85. RY*( 8)Cl 5 0.00003 0.82283 86. RY*( 9)Cl 5 0.00001 0.57896 87. RY*( 10)Cl 5 0.00000 4.08924 88. RY*( 1)Cl 6 0.00169 0.61332 89. RY*( 2)Cl 6 0.00101 0.87191 90. RY*( 3)Cl 6 0.00034 0.47032 91. RY*( 4)Cl 6 0.00029 0.88310 92. RY*( 5)Cl 6 0.00022 0.88526 93. RY*( 6)Cl 6 0.00012 0.95812 94. RY*( 7)Cl 6 0.00008 0.47669 95. RY*( 8)Cl 6 0.00003 0.82283 96. RY*( 9)Cl 6 0.00001 0.57896 97. RY*( 10)Cl 6 0.00000 4.08924 98. BD*( 1) P 1 - F 2 0.17047 0.31201 100(g),99(g),101(g),102(g) 43(g),68(v),46(g) 99. BD*( 1) P 1 - F 3 0.19143 0.13657 98(g),100(g),40(g),101(g) 102(g),46(g),44(g),58(g) 100. BD*( 1) P 1 - F 4 0.17047 0.31201 98(g),99(g),101(g),102(g) 43(g),48(v),46(g) 101. BD*( 1) P 1 -Cl 5 0.14916 0.07552 102(g),98(g),100(g),39(g) 99(g),78(g),82(g),40(g) 45(g),44(g) 102. BD*( 1) P 1 -Cl 6 0.14916 0.07552 101(g),98(g),100(g),39(g) 99(g),88(g),92(g),40(g) 45(g),44(g) ------------------------------- Total Lewis 75.00548 ( 98.6914%) Valence non-Lewis 0.83069 ( 1.0930%) Rydberg non-Lewis 0.16382 ( 0.2156%) ------------------------------- 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 0.000000000 0.000000000 0.017188838 2 9 -0.012842649 0.000000000 0.005560100 3 9 0.000000000 0.000000000 -0.032198108 4 9 0.012842649 0.000000000 0.005560100 5 17 0.000000000 -0.000965592 0.001944535 6 17 0.000000000 0.000965592 0.001944535 ------------------------------------------------------------------- Cartesian Forces: Max 0.032198108 RMS 0.009812968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032198108 RMS 0.008118555 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 --- 0.04811 0.07694 0.10540 0.10579 0.18797 Eigenvalues --- 0.25000 0.25000 0.30384 0.30384 0.45828 Eigenvalues --- 0.45828 0.45828 RFO step: Lambda=-4.37088646D-03 EMin= 4.81081911D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03361108 RMS(Int)= 0.00066590 Iteration 2 RMS(Cart)= 0.00064493 RMS(Int)= 0.00017469 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017469 ClnCor: largest displacement from symmetrization is 9.71D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08025 -0.01284 0.00000 -0.02776 -0.02776 3.05249 R2 3.08025 -0.03220 0.00000 -0.06959 -0.06959 3.01066 R3 3.08025 -0.01284 0.00000 -0.02776 -0.02776 3.05249 R4 3.85504 -0.00014 0.00000 -0.00044 -0.00087 3.85417 R5 3.85504 -0.00014 0.00000 -0.00044 -0.00087 3.85417 A1 1.57080 -0.00300 0.00000 -0.03603 -0.03600 1.53480 A2 1.57080 0.00124 0.00000 0.01762 0.01766 1.58845 A3 1.57080 0.00177 0.00000 0.01841 0.01766 1.58845 A4 1.57080 -0.00300 0.00000 -0.03603 -0.03600 1.53480 A5 2.09440 -0.00278 0.00000 -0.01095 -0.01088 2.08351 A6 2.09440 -0.00278 0.00000 -0.01095 -0.01088 2.08351 A7 1.57080 0.00124 0.00000 0.01762 0.01766 1.58845 A8 1.57080 0.00177 0.00000 0.01841 0.01766 1.58845 A9 2.09440 0.00557 0.00000 0.02189 0.02177 2.11616 A10 3.14159 -0.00600 0.00000 -0.07206 -0.07200 3.06960 A11 3.14159 0.00061 0.00000 0.00092 0.00000 3.14159 D1 1.57080 -0.00275 0.00000 -0.03143 -0.03137 1.53942 D2 -1.57080 0.00245 0.00000 0.03097 0.03137 -1.53942 D3 1.57080 0.00245 0.00000 0.03097 0.03137 1.60217 D4 1.57080 -0.00275 0.00000 -0.03143 -0.03137 1.53942 D5 -1.57080 0.00245 0.00000 0.03097 0.03137 -1.53942 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.57080 -0.00245 0.00000 -0.03097 -0.03137 -1.60217 Item Value Threshold Converged? Maximum Force 0.032198 0.000450 NO RMS Force 0.008119 0.000300 NO Maximum Displacement 0.106896 0.001800 NO RMS Displacement 0.033570 0.001200 NO Predicted change in Energy=-2.240110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.243550 2 9 0 1.614264 0.000000 0.301687 3 9 0 0.000000 0.000000 1.836723 4 9 0 -1.614264 0.000000 0.301687 5 17 0 0.000000 -1.777288 -0.756936 6 17 0 0.000000 1.777288 -0.756936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.615311 0.000000 3 F 1.593172 2.227596 0.000000 4 F 1.615311 3.228528 2.227596 0.000000 5 Cl 2.039541 2.623983 3.144173 2.623983 0.000000 6 Cl 2.039541 2.623983 3.144173 2.623983 3.554577 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(F2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.245152 2 9 0 0.000000 1.614264 0.303288 3 9 0 0.000000 0.000000 1.838324 4 9 0 0.000000 -1.614264 0.303288 5 17 0 1.777288 0.000000 -0.755335 6 17 0 -1.777288 0.000000 -0.755335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4242679 1.5796552 1.5297422 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.3241850521 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 4.86D-03 NBF= 43 11 25 23 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 25 23 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mms4518\Documents\1styearlab\mms4518_pf3cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=17397754. 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) = -1561.35248826 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 0.000000000 0.000000000 0.012429347 2 9 -0.002625112 0.000000000 -0.004527195 3 9 0.000000000 0.000000000 -0.003695202 4 9 0.002625112 0.000000000 -0.004527195 5 17 0.000000000 0.001293344 0.000160122 6 17 0.000000000 -0.001293344 0.000160122 ------------------------------------------------------------------- Cartesian Forces: Max 0.012429347 RMS 0.003545837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004727080 RMS 0.002068265 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= -1.96D-03 DEPred=-2.24D-03 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4522D-01 Trust test= 8.77D-01 RLast= 1.48D-01 DXMaxT set to 4.45D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04807 0.09997 0.10419 0.12082 0.18982 Eigenvalues --- 0.24984 0.25547 0.30094 0.30384 0.35486 Eigenvalues --- 0.45828 0.46008 RFO step: Lambda=-6.01155213D-04 EMin= 4.80734499D-02 Quartic linear search produced a step of -0.11121. Iteration 1 RMS(Cart)= 0.01432979 RMS(Int)= 0.00018862 Iteration 2 RMS(Cart)= 0.00018884 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001170 ClnCor: largest displacement from symmetrization is 5.32D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05249 -0.00279 0.00309 -0.01277 -0.00968 3.04281 R2 3.01066 -0.00370 0.00774 -0.02565 -0.01791 2.99275 R3 3.05249 -0.00279 0.00309 -0.01277 -0.00968 3.04281 R4 3.85417 -0.00121 0.00010 -0.00370 -0.00337 3.85081 R5 3.85417 -0.00121 0.00010 -0.00370 -0.00337 3.85081 A1 1.53480 0.00236 0.00400 0.01617 0.02017 1.55497 A2 1.58845 -0.00093 -0.00196 -0.00771 -0.00988 1.57857 A3 1.58845 -0.00135 -0.00196 -0.00818 -0.00988 1.57857 A4 1.53480 0.00236 0.00400 0.01617 0.02017 1.55497 A5 2.08351 0.00064 0.00121 -0.00048 0.00069 2.08420 A6 2.08351 0.00061 0.00121 -0.00051 0.00069 2.08420 A7 1.58845 -0.00093 -0.00196 -0.00771 -0.00988 1.57857 A8 1.58845 -0.00135 -0.00196 -0.00818 -0.00988 1.57857 A9 2.11616 -0.00125 -0.00242 0.00099 -0.00139 2.11478 A10 3.06960 0.00473 0.00801 0.03234 0.04035 3.10994 A11 3.14159 -0.00048 0.00000 -0.00053 0.00000 3.14159 D1 1.53942 0.00219 0.00349 0.01422 0.01759 1.55701 D2 -1.53942 -0.00195 -0.00349 -0.01396 -0.01759 -1.55701 D3 1.60217 -0.00195 -0.00349 -0.01396 -0.01759 1.58458 D4 1.53942 0.00219 0.00349 0.01422 0.01759 1.55701 D5 -1.53942 -0.00195 -0.00349 -0.01396 -0.01759 -1.55701 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.60217 0.00195 0.00349 0.01396 0.01759 -1.58458 Item Value Threshold Converged? Maximum Force 0.004727 0.000450 NO RMS Force 0.002068 0.000300 NO Maximum Displacement 0.037944 0.001800 NO RMS Displacement 0.014313 0.001200 NO Predicted change in Energy=-3.470421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.256127 2 9 0 1.609984 0.000000 0.281608 3 9 0 0.000000 0.000000 1.839823 4 9 0 -1.609984 0.000000 0.281608 5 17 0 0.000000 -1.775044 -0.744716 6 17 0 0.000000 1.775044 -0.744716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.610186 0.000000 3 F 1.583696 2.240554 0.000000 4 F 1.610186 3.219969 2.240554 0.000000 5 Cl 2.037760 2.606946 3.135382 2.606946 0.000000 6 Cl 2.037760 2.606946 3.135382 2.606946 3.550087 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(F2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.254168 2 9 0 0.000000 1.609984 0.279648 3 9 0 0.000000 0.000000 1.837864 4 9 0 0.000000 -1.609984 0.279648 5 17 0 1.775044 0.000000 -0.746675 6 17 0 -1.775044 0.000000 -0.746675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4459742 1.5850159 1.5385130 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.8077402961 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 4.84D-03 NBF= 43 11 25 23 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 25 23 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mms4518\Documents\1styearlab\mms4518_pf3cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=17397754. 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) = -1561.35283845 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.000000000 0.000000000 0.001085013 2 9 0.000452456 0.000000000 -0.000330097 3 9 0.000000000 0.000000000 -0.000050121 4 9 -0.000452456 0.000000000 -0.000330097 5 17 0.000000000 -0.001268720 -0.000187349 6 17 0.000000000 0.001268720 -0.000187349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268720 RMS 0.000532114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197167 RMS 0.000499166 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.50D-04 DEPred=-3.47D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 7.4877D-01 2.1680D-01 Trust test= 1.01D+00 RLast= 7.23D-02 DXMaxT set to 4.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04809 0.09551 0.10433 0.11268 0.18968 Eigenvalues --- 0.24997 0.25778 0.30384 0.31717 0.36807 Eigenvalues --- 0.45828 0.46354 RFO step: Lambda=-2.29190443D-05 EMin= 4.80859358D-02 Quartic linear search produced a step of 0.03526. Iteration 1 RMS(Cart)= 0.00374726 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 ClnCor: largest displacement from symmetrization is 1.71D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04281 0.00045 -0.00034 0.00080 0.00046 3.04327 R2 2.99275 -0.00005 -0.00063 -0.00068 -0.00131 2.99144 R3 3.04281 0.00045 -0.00034 0.00080 0.00046 3.04327 R4 3.85081 0.00120 -0.00012 0.00409 0.00398 3.85479 R5 3.85081 0.00120 -0.00012 0.00409 0.00398 3.85479 A1 1.55497 0.00018 0.00071 0.00164 0.00235 1.55732 A2 1.57857 -0.00008 -0.00035 -0.00083 -0.00118 1.57738 A3 1.57857 -0.00011 -0.00035 -0.00085 -0.00118 1.57738 A4 1.55497 0.00018 0.00071 0.00164 0.00235 1.55732 A5 2.08420 -0.00059 0.00002 -0.00255 -0.00252 2.08168 A6 2.08420 -0.00059 0.00002 -0.00254 -0.00252 2.08168 A7 1.57857 -0.00008 -0.00035 -0.00083 -0.00118 1.57738 A8 1.57857 -0.00011 -0.00035 -0.00085 -0.00118 1.57738 A9 2.11478 0.00118 -0.00005 0.00509 0.00504 2.11982 A10 3.10994 0.00036 0.00142 0.00328 0.00470 3.11464 A11 3.14159 -0.00004 0.00000 -0.00002 0.00000 3.14159 D1 1.55701 0.00016 0.00062 0.00141 0.00203 1.55904 D2 -1.55701 -0.00014 -0.00062 -0.00140 -0.00203 -1.55904 D3 1.58458 -0.00014 -0.00062 -0.00140 -0.00203 1.58255 D4 1.55701 0.00016 0.00062 0.00141 0.00203 1.55904 D5 -1.55701 -0.00014 -0.00062 -0.00140 -0.00203 -1.55904 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.58458 0.00014 0.00062 0.00140 0.00203 -1.58255 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.008227 0.001800 NO RMS Displacement 0.003752 0.001200 NO Predicted change in Energy=-1.187690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.256353 2 9 0 1.610284 0.000000 0.278053 3 9 0 0.000000 0.000000 1.839354 4 9 0 -1.610284 0.000000 0.278053 5 17 0 0.000000 -1.779397 -0.741040 6 17 0 0.000000 1.779397 -0.741040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.610431 0.000000 3 F 1.583001 2.242917 0.000000 4 F 1.610431 3.220569 2.242917 0.000000 5 Cl 2.039865 2.607263 3.134436 2.607263 0.000000 6 Cl 2.039865 2.607263 3.134436 2.607263 3.558795 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(F2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.253602 2 9 0 0.000000 1.610284 0.275302 3 9 0 0.000000 0.000000 1.836603 4 9 0 0.000000 -1.610284 0.275302 5 17 0 1.779397 0.000000 -0.743791 6 17 0 -1.779397 0.000000 -0.743791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4513415 1.5794726 1.5357398 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.5297256038 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 4.84D-03 NBF= 43 11 25 23 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 25 23 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mms4518\Documents\1styearlab\mms4518_pf3cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35285688 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 0.000000000 0.000000000 -0.000025111 2 9 0.000160688 0.000000000 -0.000094515 3 9 0.000000000 0.000000000 0.000061536 4 9 -0.000160688 0.000000000 -0.000094515 5 17 0.000000000 -0.000650324 0.000076303 6 17 0.000000000 0.000650324 0.000076303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650324 RMS 0.000227475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988257 RMS 0.000303014 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-05 DEPred=-1.19D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 7.4877D-01 3.4913D-02 Trust test= 1.55D+00 RLast= 1.16D-02 DXMaxT set to 4.45D-01 ITU= 1 1 1 0 Eigenvalues --- 0.04807 0.06373 0.10398 0.10503 0.19010 Eigenvalues --- 0.20074 0.24998 0.30384 0.31277 0.35677 Eigenvalues --- 0.45828 0.46474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.41854173D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23764 -1.23764 Iteration 1 RMS(Cart)= 0.00621177 RMS(Int)= 0.00001687 Iteration 2 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000896 ClnCor: largest displacement from symmetrization is 4.23D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04327 0.00016 0.00057 -0.00038 0.00019 3.04346 R2 2.99144 0.00006 -0.00162 0.00022 -0.00140 2.99004 R3 3.04327 0.00016 0.00057 -0.00038 0.00019 3.04346 R4 3.85479 0.00053 0.00492 -0.00034 0.00459 3.85937 R5 3.85479 0.00053 0.00492 -0.00034 0.00459 3.85937 A1 1.55732 0.00005 0.00291 -0.00026 0.00265 1.55997 A2 1.57738 -0.00003 -0.00147 0.00011 -0.00134 1.57604 A3 1.57738 -0.00004 -0.00147 0.00010 -0.00134 1.57604 A4 1.55732 0.00005 0.00291 -0.00026 0.00265 1.55997 A5 2.08168 -0.00049 -0.00312 -0.00186 -0.00498 2.07670 A6 2.08168 -0.00049 -0.00312 -0.00186 -0.00498 2.07670 A7 1.57738 -0.00003 -0.00147 0.00011 -0.00134 1.57604 A8 1.57738 -0.00004 -0.00147 0.00010 -0.00134 1.57604 A9 2.11982 0.00099 0.00624 0.00372 0.00996 2.12978 A10 3.11464 0.00010 0.00582 -0.00052 0.00530 3.11994 A11 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D1 1.55904 0.00004 0.00251 -0.00024 0.00228 1.56133 D2 -1.55904 -0.00004 -0.00251 0.00024 -0.00228 -1.56133 D3 1.58255 -0.00004 -0.00251 0.00024 -0.00228 1.58027 D4 1.55904 0.00004 0.00251 -0.00024 0.00228 1.56133 D5 -1.55904 -0.00004 -0.00251 0.00024 -0.00228 -1.56133 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.58255 0.00004 0.00251 -0.00024 0.00228 -1.58027 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.013360 0.001800 NO RMS Displacement 0.006220 0.001200 NO Predicted change in Energy=-1.058090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.255331 2 9 0 1.610435 0.000000 0.272768 3 9 0 0.000000 0.000000 1.837590 4 9 0 -1.610435 0.000000 0.272768 5 17 0 0.000000 -1.786467 -0.734363 6 17 0 0.000000 1.786467 -0.734363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.610530 0.000000 3 F 1.582259 2.245477 0.000000 4 F 1.610530 3.220871 2.245477 0.000000 5 Cl 2.042293 2.607543 3.131518 2.607543 0.000000 6 Cl 2.042293 2.607543 3.131518 2.607543 3.572935 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(F2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.251255 2 9 0 0.000000 1.610435 0.268692 3 9 0 0.000000 0.000000 1.833514 4 9 0 0.000000 -1.610435 0.268692 5 17 0 1.786467 0.000000 -0.738439 6 17 0 -1.786467 0.000000 -0.738439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4623891 1.5707265 1.5319238 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.2080576163 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 4.84D-03 NBF= 43 11 25 23 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 25 23 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mms4518\Documents\1styearlab\mms4518_pf3cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35286888 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000000000 0.000000000 -0.000778140 2 9 -0.000054714 0.000000000 0.000030633 3 9 0.000000000 0.000000000 0.000216903 4 9 0.000054714 0.000000000 0.000030633 5 17 0.000000000 0.000132367 0.000249986 6 17 0.000000000 -0.000132367 0.000249986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778140 RMS 0.000213495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397502 RMS 0.000132766 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.20D-05 DEPred=-1.06D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 7.4877D-01 4.9619D-02 Trust test= 1.13D+00 RLast= 1.65D-02 DXMaxT set to 4.45D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.04804 0.05536 0.10327 0.10498 0.17071 Eigenvalues --- 0.19095 0.24999 0.30384 0.34024 0.36286 Eigenvalues --- 0.45828 0.47924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.20476607D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79046 -1.66275 0.87228 Iteration 1 RMS(Cart)= 0.00217478 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 ClnCor: largest displacement from symmetrization is 4.29D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04346 -0.00005 -0.00026 0.00011 -0.00014 3.04332 R2 2.99004 0.00022 0.00004 0.00045 0.00049 2.99053 R3 3.04346 -0.00005 -0.00026 0.00011 -0.00014 3.04332 R4 3.85937 -0.00024 0.00016 -0.00059 -0.00043 3.85894 R5 3.85937 -0.00024 0.00016 -0.00059 -0.00043 3.85894 A1 1.55997 -0.00002 0.00004 0.00039 0.00043 1.56040 A2 1.57604 0.00000 -0.00003 -0.00019 -0.00023 1.57581 A3 1.57604 0.00001 -0.00003 -0.00019 -0.00023 1.57581 A4 1.55997 -0.00002 0.00004 0.00039 0.00043 1.56040 A5 2.07670 -0.00020 -0.00174 -0.00035 -0.00209 2.07461 A6 2.07670 -0.00020 -0.00174 -0.00035 -0.00209 2.07461 A7 1.57604 0.00000 -0.00003 -0.00019 -0.00023 1.57581 A8 1.57604 0.00001 -0.00003 -0.00019 -0.00023 1.57581 A9 2.12978 0.00040 0.00348 0.00071 0.00418 2.13396 A10 3.11994 -0.00003 0.00009 0.00078 0.00086 3.12080 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.56133 -0.00002 0.00003 0.00034 0.00037 1.56169 D2 -1.56133 0.00001 -0.00003 -0.00034 -0.00037 -1.56169 D3 1.58027 0.00001 -0.00003 -0.00034 -0.00037 1.57990 D4 1.56133 -0.00002 0.00003 0.00034 0.00037 1.56169 D5 -1.56133 0.00001 -0.00003 -0.00034 -0.00037 -1.56169 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.58027 -0.00001 0.00003 0.00034 0.00037 -1.57990 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.005206 0.001800 NO RMS Displacement 0.002174 0.001200 NO Predicted change in Energy=-7.246715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.254238 2 9 0 1.610368 0.000000 0.270978 3 9 0 0.000000 0.000000 1.836755 4 9 0 -1.610368 0.000000 0.270978 5 17 0 0.000000 -1.788332 -0.731608 6 17 0 0.000000 1.788332 -0.731608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.610455 0.000000 3 F 1.582518 2.246096 0.000000 4 F 1.610455 3.220736 2.246096 0.000000 5 Cl 2.042063 2.607028 3.129636 2.607028 0.000000 6 Cl 2.042063 2.607028 3.129636 2.607028 3.576664 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(F2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.249668 2 9 0 0.000000 1.610368 0.266408 3 9 0 0.000000 0.000000 1.832186 4 9 0 0.000000 -1.610368 0.266408 5 17 0 1.788332 0.000000 -0.736177 6 17 0 -1.788332 0.000000 -0.736177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4672575 1.5684938 1.5316010 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.2206681241 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 4.84D-03 NBF= 43 11 25 23 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 25 23 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mms4518\Documents\1styearlab\mms4518_pf3cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35287056 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.000000000 0.000000000 -0.000230692 2 9 -0.000002497 0.000000000 0.000013753 3 9 0.000000000 0.000000000 0.000015369 4 9 0.000002497 0.000000000 0.000013753 5 17 0.000000000 0.000101657 0.000093908 6 17 0.000000000 -0.000101657 0.000093908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230692 RMS 0.000071551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134362 RMS 0.000045626 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= -1.68D-06 DEPred=-7.25D-07 R= 2.32D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-03 DXNew= 7.4877D-01 1.6165D-02 Trust test= 2.32D+00 RLast= 5.39D-03 DXMaxT set to 4.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.04802 0.05296 0.10297 0.10428 0.13863 Eigenvalues --- 0.19131 0.24999 0.28146 0.30384 0.35468 Eigenvalues --- 0.45828 0.46428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.10690665D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42065 -0.50473 0.08962 -0.00554 Iteration 1 RMS(Cart)= 0.00049791 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 3.06D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04332 0.00000 -0.00007 0.00006 -0.00001 3.04331 R2 2.99053 0.00002 0.00032 -0.00021 0.00011 2.99063 R3 3.04332 0.00000 -0.00007 0.00006 -0.00001 3.04331 R4 3.85894 -0.00013 -0.00055 -0.00010 -0.00064 3.85830 R5 3.85894 -0.00013 -0.00055 -0.00010 -0.00064 3.85830 A1 1.56040 -0.00001 -0.00003 0.00003 0.00000 1.56041 A2 1.57581 0.00000 0.00001 -0.00002 -0.00001 1.57581 A3 1.57581 0.00000 0.00001 -0.00002 -0.00001 1.57581 A4 1.56040 -0.00001 -0.00003 0.00003 0.00000 1.56041 A5 2.07461 -0.00004 -0.00047 -0.00003 -0.00051 2.07410 A6 2.07461 -0.00004 -0.00047 -0.00003 -0.00051 2.07410 A7 1.57581 0.00000 0.00001 -0.00002 -0.00001 1.57581 A8 1.57581 0.00000 0.00001 -0.00002 -0.00001 1.57581 A9 2.13396 0.00009 0.00095 0.00007 0.00102 2.13498 A10 3.12080 -0.00001 -0.00006 0.00006 0.00001 3.12081 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.56169 -0.00001 -0.00003 0.00003 0.00000 1.56169 D2 -1.56169 0.00001 0.00003 -0.00003 0.00000 -1.56169 D3 1.57990 0.00001 0.00003 -0.00003 0.00000 1.57990 D4 1.56169 -0.00001 -0.00003 0.00003 0.00000 1.56169 D5 -1.56169 0.00001 0.00003 -0.00003 0.00000 -1.56169 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.57990 -0.00001 -0.00003 0.00003 0.00000 -1.57990 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001341 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-1.339220D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5825 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6105 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0421 -DE/DX = -0.0001 ! ! R5 R(1,6) 2.0421 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 89.4044 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.2875 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.2875 -DE/DX = 0.0 ! ! A4 A(3,1,4) 89.4044 -DE/DX = 0.0 ! ! A5 A(3,1,5) 118.8664 -DE/DX = 0.0 ! ! A6 A(3,1,6) 118.8664 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.2875 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.2875 -DE/DX = 0.0 ! ! A9 A(5,1,6) 122.2672 -DE/DX = 0.0001 ! ! A10 L(2,1,4,3,-1) 178.8088 -DE/DX = 0.0 ! ! A11 L(2,1,4,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 89.4784 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -89.4784 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 90.5216 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 89.4784 -DE/DX = 0.0 ! ! D5 D(3,1,6,4) -89.4784 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) 180.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) -90.5216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.254238 2 9 0 1.610368 0.000000 0.270978 3 9 0 0.000000 0.000000 1.836755 4 9 0 -1.610368 0.000000 0.270978 5 17 0 0.000000 -1.788332 -0.731608 6 17 0 0.000000 1.788332 -0.731608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.610455 0.000000 3 F 1.582518 2.246096 0.000000 4 F 1.610455 3.220736 2.246096 0.000000 5 Cl 2.042063 2.607028 3.129636 2.607028 0.000000 6 Cl 2.042063 2.607028 3.129636 2.607028 3.576664 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(F2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.249668 2 9 0 0.000000 1.610368 0.266408 3 9 0 0.000000 0.000000 1.832186 4 9 0 0.000000 -1.610368 0.266408 5 17 0 1.788332 0.000000 -0.736177 6 17 0 -1.788332 0.000000 -0.736177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4672575 1.5684938 1.5316010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (B1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58645-101.58645 -77.36527 -24.76352 -24.72816 Alpha occ. eigenvalues -- -24.72816 -9.50627 -9.50627 -7.26965 -7.26963 Alpha occ. eigenvalues -- -7.26097 -7.26097 -7.25929 -7.25929 -6.80104 Alpha occ. eigenvalues -- -4.96585 -4.96510 -4.96411 -1.28905 -1.22937 Alpha occ. eigenvalues -- -1.21896 -0.89868 -0.87897 -0.68633 -0.57937 Alpha occ. eigenvalues -- -0.57389 -0.55340 -0.50977 -0.48124 -0.47402 Alpha occ. eigenvalues -- -0.46662 -0.42730 -0.42526 -0.40853 -0.38473 Alpha occ. eigenvalues -- -0.36591 -0.35780 -0.34620 Alpha virt. eigenvalues -- -0.08198 0.00505 0.01195 0.14204 0.21924 Alpha virt. eigenvalues -- 0.22481 0.28988 0.34273 0.34989 0.36978 Alpha virt. eigenvalues -- 0.44455 0.44489 0.46349 0.47451 0.48759 Alpha virt. eigenvalues -- 0.52485 0.53029 0.58346 0.63766 0.65621 Alpha virt. eigenvalues -- 0.80456 0.81983 0.82427 0.82553 0.84878 Alpha virt. eigenvalues -- 0.87970 0.88309 0.89074 0.96477 1.11915 Alpha virt. eigenvalues -- 1.13680 1.16326 1.18558 1.21533 1.27660 Alpha virt. eigenvalues -- 1.27892 1.28403 1.36445 1.40139 1.43745 Alpha virt. eigenvalues -- 1.50852 1.67248 1.75051 1.75708 1.80912 Alpha virt. eigenvalues -- 1.82478 1.82512 1.84844 1.86267 1.87999 Alpha virt. eigenvalues -- 1.97525 1.97818 2.02395 2.06980 2.08858 Alpha virt. eigenvalues -- 2.58456 2.66744 2.92278 3.58860 3.87407 Alpha virt. eigenvalues -- 4.21824 4.22270 4.48082 4.74225 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -101.58645-101.58645 -77.36527 -24.76352 -24.72816 1 1 P 1S 0.00000 0.00000 0.99627 0.00001 0.00000 2 2S -0.00002 0.00000 0.01419 0.00001 0.00000 3 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00015 5 2PZ 0.00000 0.00000 0.00001 -0.00015 0.00000 6 3S 0.00012 0.00000 -0.02677 0.00014 0.00000 7 3PX 0.00000 0.00012 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00046 9 3PZ -0.00005 0.00000 0.00002 0.00071 0.00000 10 4S -0.00032 0.00000 0.00307 -0.00208 0.00000 11 4PX 0.00000 -0.00015 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00220 13 4PZ 0.00008 0.00000 -0.00027 -0.00100 0.00000 14 5XX 0.00005 0.00000 0.00946 0.00005 0.00000 15 5YY -0.00009 0.00000 0.00948 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00946 0.00081 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00004 20 2 F 1S -0.00001 0.00000 0.00002 -0.00001 0.70200 21 2S -0.00007 0.00000 0.00009 -0.00024 0.01308 22 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 23 2PY 0.00002 0.00000 0.00008 0.00000 -0.00043 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 3S 0.00022 0.00000 0.00006 0.00101 0.01344 26 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 27 3PY -0.00006 0.00000 -0.00022 -0.00005 0.00000 28 3PZ 0.00001 0.00000 0.00003 -0.00003 0.00002 29 4XX -0.00007 0.00000 0.00014 -0.00017 -0.00629 30 4YY -0.00004 0.00000 -0.00017 -0.00023 -0.00641 31 4ZZ -0.00007 0.00000 0.00012 -0.00027 -0.00628 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 0.00000 0.00000 0.00012 0.00000 35 3 F 1S 0.00001 0.00000 -0.00001 0.99289 0.00000 36 2S 0.00004 0.00000 -0.00009 0.01913 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 39 2PZ -0.00001 0.00000 0.00011 -0.00069 0.00000 40 3S -0.00010 0.00000 0.00064 0.01690 0.00000 41 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 43 3PZ 0.00002 0.00000 -0.00026 0.00039 0.00000 44 4XX 0.00003 0.00000 0.00001 -0.00841 0.00000 45 4YY 0.00004 0.00000 -0.00001 -0.00841 0.00000 46 4ZZ 0.00003 0.00000 -0.00031 -0.00886 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 50 4 F 1S -0.00001 0.00000 0.00002 -0.00001 -0.70200 51 2S -0.00007 0.00000 0.00009 -0.00024 -0.01308 52 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 53 2PY -0.00002 0.00000 -0.00008 0.00000 -0.00043 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 55 3S 0.00022 0.00000 0.00006 0.00101 -0.01344 56 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 57 3PY 0.00006 0.00000 0.00022 0.00005 0.00000 58 3PZ 0.00001 0.00000 0.00003 -0.00003 -0.00002 59 4XX -0.00007 0.00000 0.00014 -0.00017 0.00629 60 4YY -0.00004 0.00000 -0.00017 -0.00023 0.00641 61 4ZZ -0.00007 0.00000 0.00012 -0.00027 0.00628 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 65 5 Cl 1S 0.70428 0.70428 0.00000 0.00000 0.00000 66 2S 0.01073 0.01072 0.00000 -0.00001 0.00000 67 2PX -0.00003 -0.00003 0.00001 0.00001 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 69 2PZ 0.00002 0.00002 0.00000 0.00000 0.00000 70 3S -0.01488 -0.01488 0.00009 -0.00009 0.00000 71 3PX 0.00002 0.00004 -0.00017 -0.00007 0.00000 72 3PY 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0.00000 0.00000 -0.00036 0.00183 80 5ZZ 0.00000 0.00000 -0.00001 0.00021 0.00176 81 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY -0.00009 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 93 4S 0.00000 0.00000 -0.00007 0.00000 0.00001 94 4PX 0.00000 0.00000 -0.00010 0.00002 0.00003 95 4PY -0.00066 0.00000 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00035 0.00000 0.00000 0.00000 97 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00001 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 5XY 0.00139 82 5XZ 0.00000 0.00345 83 5YZ 0.00000 0.00000 0.00044 84 6 Cl 1S 0.00000 0.00000 0.00000 2.16084 85 2S 0.00000 0.00000 0.00000 -0.16527 2.39202 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00056 -0.15207 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S 0.00000 0.00000 0.00000 0.00252 -0.07901 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 97 5XX 0.00000 0.00000 0.00000 0.00006 -0.00508 98 5YY 0.00000 0.00000 0.00000 0.00006 -0.00348 99 5ZZ 0.00000 0.00000 0.00000 0.00006 -0.00423 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PX 2.08762 87 2PY 0.00000 2.13220 88 2PZ 0.00000 0.00000 2.11248 89 3S 0.00000 0.00000 0.00000 1.23808 90 3PX -0.08423 0.00000 0.00000 0.00000 0.81295 91 3PY 0.00000 -0.12259 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 -0.10541 0.00000 0.00000 93 4S 0.00000 0.00000 0.00000 0.44199 0.00000 94 4PX -0.01070 0.00000 0.00000 0.00000 0.20756 95 4PY 0.00000 -0.01663 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 -0.01450 0.00000 0.00000 97 5XX 0.00000 0.00000 0.00000 -0.00168 0.00000 98 5YY 0.00000 0.00000 0.00000 -0.01685 0.00000 99 5ZZ 0.00000 0.00000 0.00000 -0.00944 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3PY 1.12027 92 3PZ 0.00000 0.98045 93 4S 0.00000 0.00000 0.28792 94 4PX 0.00000 0.00000 0.00000 0.14913 95 4PY 0.34737 0.00000 0.00000 0.00000 0.28020 96 4PZ 0.00000 0.29616 0.00000 0.00000 0.00000 97 5XX 0.00000 0.00000 -0.00260 0.00000 0.00000 98 5YY 0.00000 0.00000 -0.00441 0.00000 0.00000 99 5ZZ 0.00000 0.00000 -0.00270 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PZ 0.23704 97 5XX 0.00000 0.00536 98 5YY 0.00000 -0.00036 0.00183 99 5ZZ 0.00000 -0.00001 0.00021 0.00176 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00139 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 101 5XZ 0.00345 102 5YZ 0.00000 0.00044 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98918 3 2PX 1.98943 4 2PY 1.98926 5 2PZ 1.98905 6 3S 1.14329 7 3PX 0.71144 8 3PY 0.57864 9 3PZ 0.60280 10 4S 0.04234 11 4PX 0.12420 12 4PY 0.06624 13 4PZ 0.15969 14 5XX 0.07789 15 5YY 0.11487 16 5ZZ 0.05580 17 5XY 0.06841 18 5XZ 0.08967 19 5YZ 0.07501 20 2 F 1S 1.99304 21 2S 0.95730 22 2PX 1.16954 23 2PY 0.97506 24 2PZ 1.16541 25 3S 0.93382 26 3PX 0.74776 27 3PY 0.56737 28 3PZ 0.74513 29 4XX 0.01101 30 4YY 0.04155 31 4ZZ 0.01091 32 4XY 0.00359 33 4XZ 0.00040 34 4YZ 0.00342 35 3 F 1S 1.99302 36 2S 0.96487 37 2PX 1.13084 38 2PY 1.19602 39 2PZ 0.98115 40 3S 0.91450 41 3PX 0.70962 42 3PY 0.73008 43 3PZ 0.55471 44 4XX 0.01353 45 4YY 0.01147 46 4ZZ 0.04588 47 4XY 0.00019 48 4XZ 0.00436 49 4YZ 0.00347 50 4 F 1S 1.99304 51 2S 0.95730 52 2PX 1.16954 53 2PY 0.97506 54 2PZ 1.16541 55 3S 0.93382 56 3PX 0.74776 57 3PY 0.56737 58 3PZ 0.74513 59 4XX 0.01101 60 4YY 0.04155 61 4ZZ 0.01091 62 4XY 0.00359 63 4XZ 0.00040 64 4YZ 0.00342 65 5 Cl 1S 1.99865 66 2S 1.98838 67 2PX 1.98941 68 2PY 1.99264 69 2PZ 1.99127 70 3S 1.47368 71 3PX 1.05438 72 3PY 1.35396 73 3PZ 1.22280 74 4S 0.54304 75 4PX 0.36880 76 4PY 0.61541 77 4PZ 0.54105 78 5XX 0.00628 79 5YY -0.02353 80 5ZZ -0.01369 81 5XY 0.00268 82 5XZ 0.00887 83 5YZ 0.00086 84 6 Cl 1S 1.99865 85 2S 1.98838 86 2PX 1.98941 87 2PY 1.99264 88 2PZ 1.99127 89 3S 1.47368 90 3PX 1.05438 91 3PY 1.35396 92 3PZ 1.22280 93 4S 0.54304 94 4PX 0.36880 95 4PY 0.61541 96 4PZ 0.54105 97 5XX 0.00628 98 5YY -0.02353 99 5ZZ -0.01369 100 5XY 0.00268 101 5XZ 0.00887 102 5YZ 0.00086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.495075 0.261235 0.336113 0.261235 0.256057 0.256057 2 F 0.261235 9.182791 -0.033846 0.000147 -0.042503 -0.042503 3 F 0.336113 -0.033846 9.018991 -0.033846 -0.016849 -0.016849 4 F 0.261235 0.000147 -0.033846 9.182791 -0.042503 -0.042503 5 Cl 0.256057 -0.042503 -0.016849 -0.042503 16.995997 -0.035260 6 Cl 0.256057 -0.042503 -0.016849 -0.042503 -0.035260 16.995997 Mulliken charges: 1 1 P 1.134229 2 F -0.325320 3 F -0.253714 4 F -0.325320 5 Cl -0.114937 6 Cl -0.114937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.134229 2 F -0.325320 3 F -0.253714 4 F -0.325320 5 Cl -0.114937 6 Cl -0.114937 Electronic spatial extent (au): = 853.5232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3600 Tot= 0.3600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1023 YY= -55.2950 ZZ= -51.8788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3231 YY= -2.8697 ZZ= 0.5465 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.7004 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4855 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.7127 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.8030 YYYY= -203.2437 ZZZZ= -234.7533 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.8506 XXZZ= -118.7674 YYZZ= -71.7975 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.362206681241D+02 E-N=-4.783315486081D+03 KE= 1.555302542949D+03 Symmetry A1 KE= 8.703726203425D+02 Symmetry A2 KE= 5.214319229673D+01 Symmetry B1 KE= 4.568218679197D+02 Symmetry B2 KE= 1.759648623899D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.586450 136.906592 2 (B1)--O -101.586450 136.906722 3 (A1)--O -77.365269 106.048246 4 (A1)--O -24.763519 37.079268 5 (B2)--O -24.728161 37.076477 6 (A1)--O -24.728161 37.082338 7 (B1)--O -9.506273 21.543481 8 (A1)--O -9.506271 21.543974 9 (B1)--O -7.269649 20.532415 10 (A1)--O -7.269628 20.535862 11 (B1)--O -7.260974 20.550014 12 (A1)--O -7.260965 20.551449 13 (A2)--O -7.259286 20.552173 14 (B2)--O -7.259285 20.552136 15 (A1)--O -6.801038 15.711313 16 (A1)--O -4.965850 14.723601 17 (B1)--O -4.965102 14.728987 18 (B2)--O -4.964112 14.720917 19 (A1)--O -1.289055 3.486109 20 (B2)--O -1.229368 3.744407 21 (A1)--O -1.218955 3.894203 22 (A1)--O -0.898684 3.004294 23 (B1)--O -0.878972 3.022310 24 (A1)--O -0.686334 3.242346 25 (B2)--O -0.579367 3.033685 26 (A1)--O -0.573893 2.894637 27 (B1)--O -0.553399 2.514103 28 (B2)--O -0.509773 2.857513 29 (A2)--O -0.481244 2.765635 30 (B1)--O -0.474021 3.050221 31 (A1)--O -0.466617 3.068041 32 (A1)--O -0.427302 3.033906 33 (B2)--O -0.425257 3.396289 34 (B1)--O -0.408531 3.124774 35 (A1)--O -0.384732 2.380130 36 (B1)--O -0.365908 2.437906 37 (B2)--O -0.357801 2.601005 38 (A2)--O -0.346201 2.753788 39 (A1)--V -0.081983 3.673021 40 (B1)--V 0.005053 3.054347 41 (A1)--V 0.011950 2.769513 42 (B2)--V 0.142037 2.719502 43 (B1)--V 0.219239 1.639266 44 (A1)--V 0.224811 1.688585 45 (A1)--V 0.289882 2.437437 46 (B2)--V 0.342734 3.148909 47 (B1)--V 0.349890 2.355978 48 (A1)--V 0.369780 2.485139 49 (A1)--V 0.444552 2.552129 50 (A2)--V 0.444890 3.038197 51 (B2)--V 0.463487 2.715775 52 (B1)--V 0.474512 2.584969 53 (A2)--V 0.487587 2.128326 54 (B2)--V 0.524855 2.702211 55 (B1)--V 0.530288 2.215828 56 (A1)--V 0.583458 2.525615 57 (B1)--V 0.637662 3.027529 58 (A1)--V 0.656207 2.931998 59 (A1)--V 0.804562 2.645573 60 (B1)--V 0.819834 2.648818 61 (A2)--V 0.824271 2.625280 62 (B2)--V 0.825530 2.631275 63 (B1)--V 0.848778 2.864047 64 (A1)--V 0.879696 2.891185 65 (A2)--V 0.883095 2.650827 66 (B2)--V 0.890738 2.756902 67 (A1)--V 0.964769 2.950663 68 (B2)--V 1.119147 4.114080 69 (A1)--V 1.136796 4.172742 70 (B1)--V 1.163264 3.287360 71 (A1)--V 1.185582 4.211860 72 (A1)--V 1.215329 3.055569 73 (A2)--V 1.276599 4.388322 74 (B2)--V 1.278921 4.242987 75 (B1)--V 1.284030 4.485208 76 (A1)--V 1.364451 4.361367 77 (B2)--V 1.401395 4.178043 78 (B1)--V 1.437455 4.502964 79 (A1)--V 1.508521 3.124392 80 (A1)--V 1.672477 2.996185 81 (B2)--V 1.750505 2.826219 82 (A2)--V 1.757076 2.811523 83 (B1)--V 1.809117 3.019242 84 (A2)--V 1.824784 2.850674 85 (A1)--V 1.825123 2.979311 86 (B2)--V 1.848444 3.362034 87 (B1)--V 1.862672 3.037390 88 (A1)--V 1.879989 3.417570 89 (B1)--V 1.975246 3.389471 90 (A1)--V 1.978178 3.439520 91 (B2)--V 2.023947 3.637552 92 (A2)--V 2.069797 3.383102 93 (B2)--V 2.088576 3.429496 94 (B2)--V 2.584563 5.817727 95 (A1)--V 2.667435 6.523172 96 (A1)--V 2.922777 6.029657 97 (A1)--V 3.588595 9.384675 98 (A1)--V 3.874068 11.096894 99 (A1)--V 4.218243 14.500879 100 (B1)--V 4.222701 14.840952 101 (A1)--V 4.480823 13.032355 102 (B2)--V 4.742253 13.451682 Total kinetic energy from orbitals= 1.555302542949D+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 -76.27295 2 P 1 S Cor( 2S) 1.99981 -7.82378 3 P 1 S Val( 3S) 0.96776 -0.49062 4 P 1 S Ryd( 4S) 0.00280 0.39370 5 P 1 S Ryd( 5S) 0.00007 3.26329 6 P 1 px Cor( 2p) 1.99997 -4.96099 7 P 1 px Val( 3p) 0.71680 -0.23210 8 P 1 px Ryd( 4p) 0.01694 0.28058 9 P 1 py Cor( 2p) 1.99998 -4.95629 10 P 1 py Val( 3p) 0.45882 -0.06070 11 P 1 py Ryd( 4p) 0.01375 0.33710 12 P 1 pz Cor( 2p) 1.99998 -4.95973 13 P 1 pz Val( 3p) 0.55554 -0.16388 14 P 1 pz Ryd( 4p) 0.01380 0.31175 15 P 1 dxy Ryd( 3d) 0.01988 0.57655 16 P 1 dxz Ryd( 3d) 0.03038 0.62952 17 P 1 dyz Ryd( 3d) 0.01980 0.60044 18 P 1 dx2y2 Ryd( 3d) 0.03474 0.84091 19 P 1 dz2 Ryd( 3d) 0.02073 0.82527 20 F 2 S Cor( 1S) 1.99997 -24.48894 21 F 2 S Val( 2S) 1.90902 -1.33988 22 F 2 S Ryd( 3S) 0.00174 1.59834 23 F 2 S Ryd( 4S) 0.00022 3.72611 24 F 2 px Val( 2p) 1.95444 -0.44127 25 F 2 px Ryd( 3p) 0.00015 1.29892 26 F 2 py Val( 2p) 1.74791 -0.48319 27 F 2 py Ryd( 3p) 0.00021 2.07037 28 F 2 pz Val( 2p) 1.94552 -0.43988 29 F 2 pz Ryd( 3p) 0.00025 1.29220 30 F 2 dxy Ryd( 3d) 0.00194 1.91377 31 F 2 dxz Ryd( 3d) 0.00007 1.82749 32 F 2 dyz Ryd( 3d) 0.00191 1.92314 33 F 2 dx2y2 Ryd( 3d) 0.00215 2.27335 34 F 2 dz2 Ryd( 3d) 0.00077 1.97409 35 F 3 S Cor( 1S) 1.99996 -24.52135 36 F 3 S Val( 2S) 1.89872 -1.37044 37 F 3 S Ryd( 3S) 0.00074 2.00248 38 F 3 S Ryd( 4S) 0.00013 3.98233 39 F 3 px Val( 2p) 1.91225 -0.46798 40 F 3 px Ryd( 3p) 0.00011 1.39138 41 F 3 py Val( 2p) 1.96197 -0.46608 42 F 3 py Ryd( 3p) 0.00032 1.38677 43 F 3 pz Val( 2p) 1.75303 -0.52096 44 F 3 pz Ryd( 3p) 0.00016 1.72347 45 F 3 dxy Ryd( 3d) 0.00003 1.77517 46 F 3 dxz Ryd( 3d) 0.00216 1.89415 47 F 3 dyz Ryd( 3d) 0.00201 1.92036 48 F 3 dx2y2 Ryd( 3d) 0.00005 1.82099 49 F 3 dz2 Ryd( 3d) 0.00317 2.36192 50 F 4 S Cor( 1S) 1.99997 -24.48894 51 F 4 S Val( 2S) 1.90902 -1.33988 52 F 4 S Ryd( 3S) 0.00174 1.59834 53 F 4 S Ryd( 4S) 0.00022 3.72611 54 F 4 px Val( 2p) 1.95444 -0.44127 55 F 4 px Ryd( 3p) 0.00015 1.29892 56 F 4 py Val( 2p) 1.74791 -0.48319 57 F 4 py Ryd( 3p) 0.00021 2.07037 58 F 4 pz Val( 2p) 1.94552 -0.43988 59 F 4 pz Ryd( 3p) 0.00025 1.29220 60 F 4 dxy Ryd( 3d) 0.00194 1.91377 61 F 4 dxz Ryd( 3d) 0.00007 1.82749 62 F 4 dyz Ryd( 3d) 0.00191 1.92314 63 F 4 dx2y2 Ryd( 3d) 0.00215 2.27335 64 F 4 dz2 Ryd( 3d) 0.00077 1.97409 65 Cl 5 S Cor( 1S) 2.00000 -100.43373 66 Cl 5 S Cor( 2S) 1.99975 -10.39922 67 Cl 5 S Val( 3S) 1.90273 -1.04084 68 Cl 5 S Ryd( 4S) 0.00111 0.60444 69 Cl 5 S Ryd( 5S) 0.00003 4.19425 70 Cl 5 px Cor( 2p) 1.99994 -7.26496 71 Cl 5 px Val( 3p) 1.54035 -0.37061 72 Cl 5 px Ryd( 4p) 0.00134 0.47985 73 Cl 5 py Cor( 2p) 1.99998 -7.25711 74 Cl 5 py Val( 3p) 1.96887 -0.36149 75 Cl 5 py Ryd( 4p) 0.00046 0.47182 76 Cl 5 pz Cor( 2p) 1.99997 -7.26049 77 Cl 5 pz Val( 3p) 1.80658 -0.36610 78 Cl 5 pz Ryd( 4p) 0.00060 0.47029 79 Cl 5 dxy Ryd( 3d) 0.00137 0.86238 80 Cl 5 dxz Ryd( 3d) 0.00316 0.94840 81 Cl 5 dyz Ryd( 3d) 0.00044 0.83690 82 Cl 5 dx2y2 Ryd( 3d) 0.00278 0.94872 83 Cl 5 dz2 Ryd( 3d) 0.00111 0.85731 84 Cl 6 S Cor( 1S) 2.00000 -100.43373 85 Cl 6 S Cor( 2S) 1.99975 -10.39922 86 Cl 6 S Val( 3S) 1.90273 -1.04084 87 Cl 6 S Ryd( 4S) 0.00111 0.60444 88 Cl 6 S Ryd( 5S) 0.00003 4.19425 89 Cl 6 px Cor( 2p) 1.99994 -7.26496 90 Cl 6 px Val( 3p) 1.54035 -0.37061 91 Cl 6 px Ryd( 4p) 0.00134 0.47985 92 Cl 6 py Cor( 2p) 1.99998 -7.25711 93 Cl 6 py Val( 3p) 1.96887 -0.36149 94 Cl 6 py Ryd( 4p) 0.00046 0.47182 95 Cl 6 pz Cor( 2p) 1.99997 -7.26049 96 Cl 6 pz Val( 3p) 1.80658 -0.36610 97 Cl 6 pz Ryd( 4p) 0.00060 0.47029 98 Cl 6 dxy Ryd( 3d) 0.00137 0.86238 99 Cl 6 dxz Ryd( 3d) 0.00316 0.94840 100 Cl 6 dyz Ryd( 3d) 0.00044 0.83690 101 Cl 6 dx2y2 Ryd( 3d) 0.00278 0.94872 102 Cl 6 dz2 Ryd( 3d) 0.00111 0.85731 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.12847 9.99973 2.69892 0.17288 12.87153 F 2 -0.56625 1.99997 7.55689 0.00939 9.56625 F 3 -0.53482 1.99996 7.52598 0.00888 9.53482 F 4 -0.56625 1.99997 7.55689 0.00939 9.56625 Cl 5 -0.23057 9.99964 7.21853 0.01239 17.23057 Cl 6 -0.23057 9.99964 7.21853 0.01239 17.23057 ======================================================================= * Total * 0.00000 35.99892 39.77574 0.22533 76.00000 Natural Population -------------------------------------------------------- Core 35.99892 ( 99.9970% of 36) Valence 39.77574 ( 99.4394% of 40) Natural Minimal Basis 75.77467 ( 99.7035% of 76) Natural Rydberg Basis 0.22533 ( 0.2965% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.97)3p( 1.73)3d( 0.13)4p( 0.04) F 2 [core]2S( 1.91)2p( 5.65)3d( 0.01) F 3 [core]2S( 1.90)2p( 5.63)3d( 0.01) F 4 [core]2S( 1.91)2p( 5.65)3d( 0.01) Cl 5 [core]3S( 1.90)3p( 5.32)3d( 0.01) Cl 6 [core]3S( 1.90)3p( 5.32)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 75.01731 0.98269 18 5 0 15 0 5 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 35.99892 ( 99.997% of 36) Valence Lewis 39.01839 ( 97.546% of 40) ================== ============================ Total Lewis 75.01731 ( 98.707% of 76) ----------------------------------------------------- Valence non-Lewis 0.81615 ( 1.074% of 76) Rydberg non-Lewis 0.16654 ( 0.219% of 76) ================== ============================ Total non-Lewis 0.98269 ( 1.293% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92718) BD ( 1) P 1 - F 2 ( 14.23%) 0.3772* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 -0.4506 0.0325 0.0082 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0320 0.0000 0.0125 -0.0124 0.0000 0.0000 0.0061 0.4684 0.2760 ( 85.77%) 0.9261* F 2 s( 24.23%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 -0.4921 -0.0106 0.0051 0.0000 0.0000 0.8695 -0.0074 0.0071 0.0015 0.0000 0.0000 -0.0012 0.0342 0.0199 2. (1.95649) BD ( 1) P 1 - F 3 ( 16.28%) 0.4035* P 1 s( 19.86%)p 3.36( 66.66%)d 0.68( 13.48%) 0.0000 0.0000 -0.4455 -0.0096 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8157 -0.0359 0.0000 0.0000 0.0000 -0.2468 -0.2718 ( 83.72%) 0.9150* F 3 s( 27.65%)p 2.61( 72.17%)d 0.01( 0.18%) 0.0000 -0.5258 -0.0052 0.0061 0.0000 0.0000 0.0000 0.0000 0.8495 -0.0059 0.0000 0.0000 0.0000 -0.0022 -0.0418 3. (1.92718) BD ( 1) P 1 - F 4 ( 14.23%) 0.3772* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 0.4506 -0.0325 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0320 0.0000 -0.0125 0.0124 0.0000 0.0000 0.0061 -0.4684 -0.2760 ( 85.77%) 0.9261* F 4 s( 24.23%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 0.4921 0.0106 -0.0051 0.0000 0.0000 0.8695 -0.0074 -0.0071 -0.0015 0.0000 0.0000 -0.0012 -0.0342 -0.0199 4. (1.90953) BD ( 1) P 1 -Cl 5 ( 31.62%) 0.5623* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4446 0.0289 0.0061 0.0000 0.6960 0.0587 0.0000 0.0000 0.0000 0.0000 -0.3940 -0.0325 0.0000 -0.1101 0.0000 0.3573 0.1324 ( 68.38%) 0.8269*Cl 5 s( 13.59%)p 6.33( 86.03%)d 0.03( 0.38%) 0.0000 0.0000 0.3685 -0.0121 0.0031 0.0000 -0.8173 0.0264 0.0000 0.0000 0.0000 0.0000 0.4375 -0.0137 0.0000 -0.0435 0.0000 0.0428 -0.0073 5. (1.90953) BD ( 1) P 1 -Cl 6 ( 31.62%) 0.5623* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4446 0.0289 0.0061 0.0000 -0.6960 -0.0587 0.0000 0.0000 0.0000 0.0000 -0.3940 -0.0325 0.0000 0.1101 0.0000 0.3573 0.1324 ( 68.38%) 0.8269*Cl 6 s( 13.59%)p 6.33( 86.03%)d 0.03( 0.38%) 0.0000 0.0000 0.3685 -0.0121 0.0031 0.0000 0.8173 -0.0264 0.0000 0.0000 0.0000 0.0000 0.4375 -0.0137 0.0000 0.0435 0.0000 0.0428 -0.0073 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 -0.0001 0.0000 0.0000 0.0000 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 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. (1.99998) 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 0.0001 0.0000 0.0000 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. (1.99974) 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 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99994) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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. (1.99998) CR ( 4)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 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99997) CR ( 5)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 0.0000 0.0000 0.0000 1.0000 0.0000 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. (1.99974) 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 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0001 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. (1.99998) 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. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98361) LP ( 1) F 2 s( 75.55%)p 0.32( 24.44%)d 0.00( 0.01%) -0.0001 0.8692 -0.0076 0.0020 0.0000 0.0000 0.4918 -0.0017 -0.0502 0.0002 0.0000 0.0000 0.0015 0.0088 0.0051 25. (1.95637) LP ( 2) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0312 0.0000 0.0000 0.0000 0.0000 26. (1.94735) LP ( 3) F 2 s( 0.22%)p99.99( 99.68%)d 0.44( 0.10%) 0.0000 0.0472 -0.0005 0.0000 0.0000 0.0000 0.0186 0.0003 0.9982 0.0019 0.0000 0.0000 -0.0311 0.0005 -0.0017 27. (1.98739) LP ( 1) F 3 s( 72.34%)p 0.38( 27.65%)d 0.00( 0.01%) -0.0001 0.8505 -0.0038 0.0030 0.0000 0.0000 0.0000 0.0000 0.5258 -0.0046 0.0000 0.0000 0.0000 0.0004 -0.0112 28. (1.96398) LP ( 2) F 3 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 0.9995 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0318 0.0000 0.0000 29. (1.91440) LP ( 3) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.0000 0.0000 0.0000 30. (1.98361) LP ( 1) F 4 s( 75.55%)p 0.32( 24.44%)d 0.00( 0.01%) -0.0001 0.8692 -0.0076 0.0020 0.0000 0.0000 -0.4918 0.0017 -0.0502 0.0002 0.0000 0.0000 -0.0015 0.0088 0.0051 31. (1.95637) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0034 0.0000 0.0000 0.0000 0.0000 0.0312 0.0000 0.0000 0.0000 0.0000 32. (1.94735) LP ( 3) F 4 s( 0.22%)p99.99( 99.68%)d 0.44( 0.10%) 0.0000 0.0472 -0.0005 0.0000 0.0000 0.0000 -0.0186 -0.0003 0.9982 0.0019 0.0000 0.0000 0.0311 0.0005 -0.0017 33. (1.98972) LP ( 1)Cl 5 s( 86.35%)p 0.16( 13.65%)d 0.00( 0.00%) 0.0000 -0.0003 0.9292 0.0021 -0.0008 0.0002 0.3148 -0.0057 0.0000 0.0000 0.0000 -0.0001 -0.1932 0.0027 0.0000 0.0048 0.0000 -0.0030 0.0010 34. (1.96983) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0075 0.0000 0.0000 0.0000 -0.0182 0.0000 0.0099 0.0000 0.0000 35. (1.91447) LP ( 3)Cl 5 s( 0.04%)p99.99( 99.88%)d 2.04( 0.08%) 0.0000 0.0001 0.0202 0.0021 0.0001 0.0000 0.4787 0.0045 0.0000 0.0000 0.0000 0.0000 0.8772 0.0109 0.0000 -0.0164 0.0000 -0.0114 0.0210 36. (1.98972) LP ( 1)Cl 6 s( 86.35%)p 0.16( 13.65%)d 0.00( 0.00%) 0.0000 -0.0003 0.9292 0.0021 -0.0008 -0.0002 -0.3148 0.0057 0.0000 0.0000 0.0000 -0.0001 -0.1932 0.0027 0.0000 -0.0048 0.0000 -0.0030 0.0010 37. (1.96983) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0075 0.0000 0.0000 0.0000 0.0182 0.0000 0.0099 0.0000 0.0000 38. (1.91447) LP ( 3)Cl 6 s( 0.04%)p99.99( 99.88%)d 2.04( 0.08%) 0.0000 0.0001 0.0202 0.0021 0.0001 0.0000 -0.4787 -0.0045 0.0000 0.0000 0.0000 0.0000 0.8772 0.0109 0.0000 0.0164 0.0000 -0.0114 0.0210 39. (0.04541) RY*( 1) P 1 s( 0.00%)p 1.00( 38.17%)d 1.62( 61.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1744 -0.5927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7863 0.0000 0.0000 0.0000 40. (0.04093) RY*( 2) P 1 s( 0.05%)p99.99( 32.86%)d99.99( 67.09%) 0.0000 0.0000 0.0105 0.0095 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1498 0.5533 0.0000 0.0000 0.0000 -0.3950 0.7176 41. (0.01995) RY*( 3) P 1 s( 0.00%)p 1.00( 3.02%)d32.10( 96.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 -0.1730 0.0000 0.0000 0.0000 0.0000 0.0000 0.9848 0.0000 0.0000 42. (0.01988) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 43. (0.01488) RY*( 5) P 1 s( 0.00%)p 1.00( 96.99%)d 0.03( 3.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0431 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.1736 0.0000 0.0000 44. (0.00625) RY*( 6) P 1 s( 14.61%)p 4.05( 59.15%)d 1.80( 26.23%) 0.0000 0.0000 0.0043 0.3815 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.7687 0.0000 0.0000 0.0000 -0.2909 0.4216 45. (0.00409) RY*( 7) P 1 s( 0.00%)p 1.00( 64.25%)d 0.56( 35.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 0.8011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5979 0.0000 0.0000 0.0000 46. (0.00189) RY*( 8) P 1 s( 85.32%)p 0.12( 9.87%)d 0.06( 4.81%) 0.0000 0.0000 -0.0027 0.9195 -0.0875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0268 0.3130 0.0000 0.0000 0.0000 0.0660 -0.2092 47. (0.00001) RY*( 9) P 1 s( 99.62%)p 0.00( 0.14%)d 0.00( 0.24%) 48. (0.00143) RY*( 1) F 2 s( 88.47%)p 0.06( 5.54%)d 0.07( 5.99%) 0.0000 0.0042 0.9314 0.1311 0.0000 0.0000 0.0011 -0.2335 -0.0013 -0.0293 0.0000 0.0000 -0.0611 0.1421 0.1897 49. (0.00034) RY*( 2) F 2 s( 34.41%)p 1.49( 51.24%)d 0.42( 14.35%) 0.0000 -0.0026 -0.0939 0.5791 0.0000 0.0000 0.0064 -0.3629 0.0028 -0.6169 0.0000 0.0000 0.0663 -0.1733 -0.3302 50. (0.00022) RY*( 3) F 2 s( 16.95%)p 3.27( 55.43%)d 1.63( 27.63%) 0.0000 -0.0034 -0.0373 0.4100 0.0000 0.0000 0.0115 -0.2872 -0.0028 0.6868 0.0000 0.0000 -0.0592 -0.5217 0.0242 51. (0.00015) RY*( 4) F 2 s( 0.00%)p 1.00( 78.06%)d 0.28( 21.94%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.8835 0.0000 0.0000 0.0000 0.0000 -0.0533 -0.4653 0.0000 0.0000 0.0000 52. (0.00006) RY*( 5) F 2 s( 0.00%)p 1.00( 16.95%)d 4.90( 83.05%) 53. (0.00004) RY*( 6) F 2 s( 28.39%)p 0.18( 5.19%)d 2.34( 66.42%) 54. (0.00001) RY*( 7) F 2 s( 30.67%)p 2.26( 69.18%)d 0.00( 0.15%) 55. (0.00001) RY*( 8) F 2 s( 0.22%)p 4.31( 0.94%)d99.99( 98.84%) 56. (0.00001) RY*( 9) F 2 s( 0.00%)p 1.00( 5.08%)d18.67( 94.92%) 57. (0.00001) RY*(10) F 2 s( 0.88%)p14.42( 12.75%)d97.68( 86.36%) 58. (0.00070) RY*( 1) F 3 s( 91.74%)p 0.03( 2.40%)d 0.06( 5.86%) 0.0000 0.0034 0.9477 0.1383 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.1549 0.0000 0.0000 0.0000 -0.0498 -0.2369 59. (0.00031) RY*( 2) F 3 s( 0.00%)p 1.00( 94.93%)d 0.05( 5.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 0.9743 0.0000 0.0000 0.0000 0.0000 -0.2252 0.0000 0.0000 60. (0.00017) RY*( 3) F 3 s( 22.84%)p 0.78( 17.86%)d 2.60( 59.30%) 0.0000 -0.0082 0.0373 0.4764 0.0000 0.0000 0.0000 0.0000 0.0197 -0.4222 0.0000 0.0000 0.0000 0.4806 0.6017 61. (0.00009) RY*( 4) F 3 s( 0.00%)p 1.00( 96.94%)d 0.03( 3.06%) 62. (0.00003) RY*( 5) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00004) RY*( 6) F 3 s( 14.41%)p 3.85( 55.52%)d 2.09( 30.08%) 64. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 3.17%)d30.53( 96.83%) 65. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 5.17%)d18.34( 94.83%) 66. (0.00000) RY*( 9) F 3 s( 68.91%)p 0.35( 24.31%)d 0.10( 6.78%) 67. (0.00000) RY*(10) F 3 s( 2.11%)p 0.04( 0.09%)d46.32( 97.80%) 68. (0.00143) RY*( 1) F 4 s( 88.47%)p 0.06( 5.54%)d 0.07( 5.99%) 0.0000 0.0042 0.9314 0.1311 0.0000 0.0000 -0.0011 0.2335 -0.0013 -0.0293 0.0000 0.0000 0.0611 0.1421 0.1897 69. (0.00034) RY*( 2) F 4 s( 34.41%)p 1.49( 51.24%)d 0.42( 14.35%) 0.0000 -0.0026 -0.0939 0.5791 0.0000 0.0000 -0.0064 0.3629 0.0028 -0.6169 0.0000 0.0000 -0.0663 -0.1733 -0.3302 70. (0.00022) RY*( 3) F 4 s( 16.95%)p 3.27( 55.43%)d 1.63( 27.63%) 0.0000 -0.0034 -0.0373 0.4100 0.0000 0.0000 -0.0115 0.2872 -0.0028 0.6868 0.0000 0.0000 0.0592 -0.5217 0.0242 71. (0.00015) RY*( 4) F 4 s( 0.00%)p 1.00( 78.06%)d 0.28( 21.94%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.8835 0.0000 0.0000 0.0000 0.0000 0.0533 -0.4653 0.0000 0.0000 0.0000 72. (0.00006) RY*( 5) F 4 s( 0.00%)p 1.00( 16.95%)d 4.90( 83.05%) 73. (0.00004) RY*( 6) F 4 s( 28.39%)p 0.18( 5.19%)d 2.34( 66.42%) 74. (0.00001) RY*( 7) F 4 s( 30.67%)p 2.26( 69.18%)d 0.00( 0.15%) 75. (0.00001) RY*( 8) F 4 s( 0.22%)p 4.31( 0.94%)d99.99( 98.84%) 76. (0.00001) RY*( 9) F 4 s( 0.00%)p 1.00( 5.08%)d18.67( 94.92%) 77. (0.00001) RY*(10) F 4 s( 0.88%)p14.42( 12.75%)d97.68( 86.36%) 78. (0.00161) RY*( 1)Cl 5 s( 61.54%)p 0.55( 33.92%)d 0.07( 4.54%) 0.0000 0.0000 0.0074 0.7843 0.0155 0.0000 -0.0335 -0.5536 0.0000 0.0000 0.0000 0.0000 0.0120 0.1772 0.0000 0.0041 0.0000 -0.1855 0.1050 79. (0.00099) RY*( 2)Cl 5 s( 0.00%)p 1.00( 7.40%)d12.51( 92.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 -0.2712 0.0000 0.0000 0.0000 0.8377 0.0000 -0.4735 0.0000 0.0000 80. (0.00030) RY*( 3)Cl 5 s( 0.00%)p 1.00( 92.38%)d 0.08( 7.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.9611 0.0000 0.0000 0.0000 0.2621 0.0000 -0.0868 0.0000 0.0000 81. (0.00029) RY*( 4)Cl 5 s( 0.32%)p 6.17( 1.96%)d99.99( 97.72%) 0.0000 0.0000 0.0072 0.0514 0.0221 0.0000 -0.0088 -0.1019 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0885 0.0000 0.7540 0.0000 0.1026 -0.6310 82. (0.00022) RY*( 5)Cl 5 s( 17.18%)p 1.24( 21.22%)d 3.59( 61.60%) 0.0000 0.0000 -0.0105 0.3732 0.1799 0.0000 0.0399 0.2373 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.3926 0.0000 -0.5293 0.0000 0.1774 -0.5517 83. (0.00012) RY*( 6)Cl 5 s( 1.64%)p 6.53( 10.68%)d53.61( 87.69%) 0.0000 0.0000 -0.0107 -0.0343 0.1227 0.0000 0.0297 -0.2841 0.0000 0.0000 0.0000 0.0000 -0.0082 0.1585 0.0000 -0.0429 0.0000 0.9272 0.1236 84. (0.00007) RY*( 7)Cl 5 s( 3.29%)p27.77( 91.42%)d 1.61( 5.29%) 85. (0.00003) RY*( 8)Cl 5 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 86. (0.00001) RY*( 9)Cl 5 s( 20.94%)p 1.95( 40.82%)d 1.83( 38.24%) 87. (0.00000) RY*(10)Cl 5 s( 95.11%)p 0.00( 0.44%)d 0.05( 4.45%) 88. (0.00161) RY*( 1)Cl 6 s( 61.54%)p 0.55( 33.92%)d 0.07( 4.54%) 0.0000 0.0000 0.0074 0.7843 0.0155 0.0000 0.0335 0.5536 0.0000 0.0000 0.0000 0.0000 0.0120 0.1772 0.0000 -0.0041 0.0000 -0.1855 0.1050 89. (0.00099) RY*( 2)Cl 6 s( 0.00%)p 1.00( 7.40%)d12.51( 92.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 0.2712 0.0000 0.0000 0.0000 0.8377 0.0000 0.4735 0.0000 0.0000 90. (0.00030) RY*( 3)Cl 6 s( 0.00%)p 1.00( 92.38%)d 0.08( 7.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.9611 0.0000 0.0000 0.0000 -0.2621 0.0000 -0.0868 0.0000 0.0000 91. (0.00029) RY*( 4)Cl 6 s( 0.32%)p 6.17( 1.96%)d99.99( 97.72%) 0.0000 0.0000 0.0072 0.0514 0.0221 0.0000 0.0088 0.1019 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0885 0.0000 -0.7540 0.0000 0.1026 -0.6310 92. (0.00022) RY*( 5)Cl 6 s( 17.18%)p 1.24( 21.22%)d 3.59( 61.60%) 0.0000 0.0000 -0.0105 0.3732 0.1799 0.0000 -0.0399 -0.2373 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.3926 0.0000 0.5293 0.0000 0.1774 -0.5517 93. (0.00012) RY*( 6)Cl 6 s( 1.64%)p 6.53( 10.68%)d53.61( 87.69%) 0.0000 0.0000 -0.0107 -0.0343 0.1227 0.0000 -0.0297 0.2841 0.0000 0.0000 0.0000 0.0000 -0.0082 0.1585 0.0000 0.0429 0.0000 0.9272 0.1236 94. (0.00007) RY*( 7)Cl 6 s( 3.29%)p27.77( 91.42%)d 1.61( 5.29%) 95. (0.00003) RY*( 8)Cl 6 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 96. (0.00001) RY*( 9)Cl 6 s( 20.94%)p 1.95( 40.82%)d 1.83( 38.24%) 97. (0.00000) RY*(10)Cl 6 s( 95.11%)p 0.00( 0.44%)d 0.05( 4.45%) 98. (0.16649) BD*( 1) P 1 - F 2 ( 85.77%) 0.9261* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 -0.4506 0.0325 0.0082 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0320 0.0000 0.0125 -0.0124 0.0000 0.0000 0.0061 0.4684 0.2760 ( 14.23%) -0.3772* F 2 s( 24.23%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 -0.4921 -0.0106 0.0051 0.0000 0.0000 0.8695 -0.0074 0.0071 0.0015 0.0000 0.0000 -0.0012 0.0342 0.0199 99. (0.18299) BD*( 1) P 1 - F 3 ( 83.72%) 0.9150* P 1 s( 19.86%)p 3.36( 66.66%)d 0.68( 13.48%) 0.0000 0.0000 -0.4455 -0.0096 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8157 -0.0359 0.0000 0.0000 0.0000 -0.2468 -0.2718 ( 16.28%) -0.4035* F 3 s( 27.65%)p 2.61( 72.17%)d 0.01( 0.18%) 0.0000 -0.5258 -0.0052 0.0061 0.0000 0.0000 0.0000 0.0000 0.8495 -0.0059 0.0000 0.0000 0.0000 -0.0022 -0.0418 100. (0.16649) BD*( 1) P 1 - F 4 ( 85.77%) 0.9261* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 0.4506 -0.0325 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0320 0.0000 -0.0125 0.0124 0.0000 0.0000 0.0061 -0.4684 -0.2760 ( 14.23%) -0.3772* F 4 s( 24.23%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 0.4921 0.0106 -0.0051 0.0000 0.0000 0.8695 -0.0074 -0.0071 -0.0015 0.0000 0.0000 -0.0012 -0.0342 -0.0199 101. (0.15009) BD*( 1) P 1 -Cl 5 ( 68.38%) 0.8269* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4446 0.0289 0.0061 0.0000 0.6960 0.0587 0.0000 0.0000 0.0000 0.0000 -0.3940 -0.0325 0.0000 -0.1101 0.0000 0.3573 0.1324 ( 31.62%) -0.5623*Cl 5 s( 13.59%)p 6.33( 86.03%)d 0.03( 0.38%) 0.0000 0.0000 0.3685 -0.0121 0.0031 0.0000 -0.8173 0.0264 0.0000 0.0000 0.0000 0.0000 0.4375 -0.0137 0.0000 -0.0435 0.0000 0.0428 -0.0073 102. (0.15009) BD*( 1) P 1 -Cl 6 ( 68.38%) 0.8269* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4446 0.0289 0.0061 0.0000 -0.6960 -0.0587 0.0000 0.0000 0.0000 0.0000 -0.3940 -0.0325 0.0000 0.1101 0.0000 0.3573 0.1324 ( 31.62%) -0.5623*Cl 6 s( 13.59%)p 6.33( 86.03%)d 0.03( 0.38%) 0.0000 0.0000 0.3685 -0.0121 0.0031 0.0000 0.8173 -0.0264 0.0000 0.0000 0.0000 0.0000 0.4375 -0.0137 0.0000 0.0435 0.0000 0.0428 -0.0073 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 ======================================================================================== 25. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 3) F 2 -- -- 1.1 90.0 -- -- -- -- 27. LP ( 1) F 3 -- -- 0.0 0.0 -- -- -- -- 28. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 29. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 32. LP ( 3) F 4 -- -- 1.1 270.0 -- -- -- -- 34. LP ( 2)Cl 5 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 3)Cl 5 -- -- 28.6 0.0 -- -- -- -- 37. LP ( 2)Cl 6 -- -- 90.0 90.0 -- -- -- -- 38. LP ( 3)Cl 6 -- -- 28.6 180.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - F 2 / 43. RY*( 5) P 1 0.56 1.22 0.024 1. BD ( 1) P 1 - F 2 / 99. BD*( 1) P 1 - F 3 23.58 1.05 0.145 1. BD ( 1) P 1 - F 2 /100. BD*( 1) P 1 - F 4 19.08 1.22 0.139 1. BD ( 1) P 1 - F 2 /101. BD*( 1) P 1 -Cl 5 16.42 0.96 0.114 1. BD ( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 16.42 0.96 0.114 2. BD ( 1) P 1 - F 3 / 40. RY*( 2) P 1 0.72 1.50 0.029 2. BD ( 1) P 1 - F 3 / 44. RY*( 6) P 1 0.50 1.40 0.024 2. BD ( 1) P 1 - F 3 / 98. BD*( 1) P 1 - F 2 23.28 1.32 0.161 2. BD ( 1) P 1 - F 3 /100. BD*( 1) P 1 - F 4 23.28 1.32 0.161 2. BD ( 1) P 1 - F 3 /101. BD*( 1) P 1 -Cl 5 0.95 1.06 0.029 2. BD ( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 0.95 1.06 0.029 3. BD ( 1) P 1 - F 4 / 43. RY*( 5) P 1 0.56 1.22 0.024 3. BD ( 1) P 1 - F 4 / 98. BD*( 1) P 1 - F 2 19.08 1.22 0.139 3. BD ( 1) P 1 - F 4 / 99. BD*( 1) P 1 - F 3 23.58 1.05 0.145 3. BD ( 1) P 1 - F 4 /101. BD*( 1) P 1 -Cl 5 16.42 0.96 0.114 3. BD ( 1) P 1 - F 4 /102. BD*( 1) P 1 -Cl 6 16.42 0.96 0.114 4. BD ( 1) P 1 -Cl 5 / 39. RY*( 1) P 1 0.53 1.05 0.021 4. BD ( 1) P 1 -Cl 5 / 48. RY*( 1) F 2 0.70 2.33 0.037 4. BD ( 1) P 1 -Cl 5 / 68. RY*( 1) F 4 0.70 2.33 0.037 4. BD ( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 42.67 0.99 0.187 4. BD ( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 1.57 0.83 0.033 4. BD ( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 42.67 0.99 0.187 4. BD ( 1) P 1 -Cl 5 /101. BD*( 1) P 1 -Cl 5 0.81 0.74 0.022 4. BD ( 1) P 1 -Cl 5 /102. BD*( 1) P 1 -Cl 6 3.54 0.74 0.046 5. BD ( 1) P 1 -Cl 6 / 39. RY*( 1) P 1 0.53 1.05 0.021 5. BD ( 1) P 1 -Cl 6 / 48. RY*( 1) F 2 0.70 2.33 0.037 5. BD ( 1) P 1 -Cl 6 / 68. RY*( 1) F 4 0.70 2.33 0.037 5. BD ( 1) P 1 -Cl 6 / 98. BD*( 1) P 1 - F 2 42.67 0.99 0.187 5. BD ( 1) P 1 -Cl 6 / 99. BD*( 1) P 1 - F 3 1.57 0.83 0.033 5. BD ( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 42.67 0.99 0.187 5. BD ( 1) P 1 -Cl 6 /101. BD*( 1) P 1 -Cl 5 3.54 0.74 0.046 5. BD ( 1) P 1 -Cl 6 /102. BD*( 1) P 1 -Cl 6 0.81 0.74 0.022 7. CR ( 2) P 1 / 98. BD*( 1) P 1 - F 2 2.11 8.16 0.122 7. CR ( 2) P 1 / 99. BD*( 1) P 1 - F 3 1.58 8.00 0.105 7. CR ( 2) P 1 /100. BD*( 1) P 1 - F 4 2.11 8.16 0.122 11. CR ( 1) F 2 / 43. RY*( 5) P 1 1.31 24.83 0.162 11. CR ( 1) F 2 / 99. BD*( 1) P 1 - F 3 0.52 24.66 0.106 11. CR ( 1) F 2 /100. BD*( 1) P 1 - F 4 2.55 24.83 0.234 12. CR ( 1) F 3 / 40. RY*( 2) P 1 1.16 25.04 0.154 12. CR ( 1) F 3 / 44. RY*( 6) P 1 0.73 24.94 0.120 13. CR ( 1) F 4 / 43. RY*( 5) P 1 1.31 24.83 0.162 13. CR ( 1) F 4 / 98. BD*( 1) P 1 - F 2 2.55 24.83 0.234 13. CR ( 1) F 4 / 99. BD*( 1) P 1 - F 3 0.52 24.66 0.106 15. CR ( 2)Cl 5 / 39. RY*( 1) P 1 1.71 10.79 0.123 15. CR ( 2)Cl 5 / 45. RY*( 7) P 1 0.56 10.89 0.070 15. CR ( 2)Cl 5 / 99. BD*( 1) P 1 - F 3 0.62 10.57 0.076 15. CR ( 2)Cl 5 /102. BD*( 1) P 1 -Cl 6 0.73 10.48 0.081 20. CR ( 2)Cl 6 / 39. RY*( 1) P 1 1.71 10.79 0.123 20. CR ( 2)Cl 6 / 45. RY*( 7) P 1 0.56 10.89 0.070 20. CR ( 2)Cl 6 / 99. BD*( 1) P 1 - F 3 0.62 10.57 0.076 20. CR ( 2)Cl 6 /101. BD*( 1) P 1 -Cl 5 0.73 10.48 0.081 24. LP ( 1) F 2 / 43. RY*( 5) P 1 5.18 1.44 0.077 24. LP ( 1) F 2 / 46. RY*( 8) P 1 0.57 1.63 0.027 24. LP ( 1) F 2 / 99. BD*( 1) P 1 - F 3 0.93 1.27 0.032 24. LP ( 1) F 2 /100. BD*( 1) P 1 - F 4 8.77 1.44 0.104 25. LP ( 2) F 2 / 39. RY*( 1) P 1 0.82 0.84 0.023 25. LP ( 2) F 2 / 42. RY*( 4) P 1 4.83 1.02 0.063 25. LP ( 2) F 2 /101. BD*( 1) P 1 -Cl 5 4.14 0.52 0.043 25. LP ( 2) F 2 /102. BD*( 1) P 1 -Cl 6 4.14 0.52 0.043 26. LP ( 3) F 2 / 41. RY*( 3) P 1 4.38 1.04 0.061 26. LP ( 3) F 2 / 99. BD*( 1) P 1 - F 3 8.28 0.61 0.066 26. LP ( 3) F 2 /101. BD*( 1) P 1 -Cl 5 1.28 0.52 0.024 26. LP ( 3) F 2 /102. BD*( 1) P 1 -Cl 6 1.28 0.52 0.024 27. LP ( 1) F 3 / 40. RY*( 2) P 1 2.12 1.62 0.053 27. LP ( 1) F 3 / 44. RY*( 6) P 1 3.84 1.52 0.068 27. LP ( 1) F 3 / 98. BD*( 1) P 1 - F 2 0.80 1.44 0.031 27. LP ( 1) F 3 /100. BD*( 1) P 1 - F 4 0.80 1.44 0.031 27. LP ( 1) F 3 /101. BD*( 1) P 1 -Cl 5 1.28 1.18 0.036 27. LP ( 1) F 3 /102. BD*( 1) P 1 -Cl 6 1.28 1.18 0.036 28. LP ( 2) F 3 / 41. RY*( 3) P 1 4.46 1.06 0.062 28. LP ( 2) F 3 / 98. BD*( 1) P 1 - F 2 5.13 0.80 0.059 28. LP ( 2) F 3 /100. BD*( 1) P 1 - F 4 5.13 0.80 0.059 29. LP ( 3) F 3 / 39. RY*( 1) P 1 9.03 0.86 0.080 29. LP ( 3) F 3 / 45. RY*( 7) P 1 0.62 0.96 0.022 29. LP ( 3) F 3 /101. BD*( 1) P 1 -Cl 5 7.68 0.55 0.059 29. LP ( 3) F 3 /102. BD*( 1) P 1 -Cl 6 7.68 0.55 0.059 30. LP ( 1) F 4 / 43. RY*( 5) P 1 5.18 1.44 0.077 30. LP ( 1) F 4 / 46. RY*( 8) P 1 0.57 1.63 0.027 30. LP ( 1) F 4 / 98. BD*( 1) P 1 - F 2 8.77 1.44 0.104 30. LP ( 1) F 4 / 99. BD*( 1) P 1 - F 3 0.93 1.27 0.032 31. LP ( 2) F 4 / 39. RY*( 1) P 1 0.82 0.84 0.023 31. LP ( 2) F 4 / 42. RY*( 4) P 1 4.83 1.02 0.063 31. LP ( 2) F 4 /101. BD*( 1) P 1 -Cl 5 4.14 0.52 0.043 31. LP ( 2) F 4 /102. BD*( 1) P 1 -Cl 6 4.14 0.52 0.043 32. LP ( 3) F 4 / 41. RY*( 3) P 1 4.38 1.04 0.061 32. LP ( 3) F 4 / 99. BD*( 1) P 1 - F 3 8.28 0.61 0.066 32. LP ( 3) F 4 /101. BD*( 1) P 1 -Cl 5 1.28 0.52 0.024 32. LP ( 3) F 4 /102. BD*( 1) P 1 -Cl 6 1.28 0.52 0.024 33. LP ( 1)Cl 5 / 39. RY*( 1) P 1 1.60 1.35 0.042 33. LP ( 1)Cl 5 / 45. RY*( 7) P 1 1.41 1.45 0.040 33. LP ( 1)Cl 5 / 98. BD*( 1) P 1 - F 2 0.75 1.30 0.029 33. LP ( 1)Cl 5 / 99. BD*( 1) P 1 - F 3 1.28 1.13 0.036 33. LP ( 1)Cl 5 /100. BD*( 1) P 1 - F 4 0.75 1.30 0.029 33. LP ( 1)Cl 5 /102. BD*( 1) P 1 -Cl 6 1.70 1.04 0.039 34. LP ( 2)Cl 5 / 42. RY*( 4) P 1 1.60 0.94 0.035 34. LP ( 2)Cl 5 / 98. BD*( 1) P 1 - F 2 3.59 0.70 0.046 34. LP ( 2)Cl 5 /100. BD*( 1) P 1 - F 4 3.59 0.70 0.046 35. LP ( 3)Cl 5 / 39. RY*( 1) P 1 1.27 0.76 0.028 35. LP ( 3)Cl 5 / 40. RY*( 2) P 1 2.08 0.88 0.039 35. LP ( 3)Cl 5 / 99. BD*( 1) P 1 - F 3 6.88 0.54 0.056 35. LP ( 3)Cl 5 /102. BD*( 1) P 1 -Cl 6 5.39 0.45 0.044 36. LP ( 1)Cl 6 / 39. RY*( 1) P 1 1.60 1.35 0.042 36. LP ( 1)Cl 6 / 45. RY*( 7) P 1 1.41 1.45 0.040 36. LP ( 1)Cl 6 / 98. BD*( 1) P 1 - F 2 0.75 1.30 0.029 36. LP ( 1)Cl 6 / 99. BD*( 1) P 1 - F 3 1.28 1.13 0.036 36. LP ( 1)Cl 6 /100. BD*( 1) P 1 - F 4 0.75 1.30 0.029 36. LP ( 1)Cl 6 /101. BD*( 1) P 1 -Cl 5 1.70 1.04 0.039 37. LP ( 2)Cl 6 / 42. RY*( 4) P 1 1.60 0.94 0.035 37. LP ( 2)Cl 6 / 98. BD*( 1) P 1 - F 2 3.59 0.70 0.046 37. LP ( 2)Cl 6 /100. BD*( 1) P 1 - F 4 3.59 0.70 0.046 38. LP ( 3)Cl 6 / 39. RY*( 1) P 1 1.27 0.76 0.028 38. LP ( 3)Cl 6 / 40. RY*( 2) P 1 2.08 0.88 0.039 38. LP ( 3)Cl 6 / 99. BD*( 1) P 1 - F 3 6.88 0.54 0.056 38. LP ( 3)Cl 6 /101. BD*( 1) P 1 -Cl 5 5.39 0.45 0.044 98. BD*( 1) P 1 - F 2 / 46. RY*( 8) P 1 0.55 0.19 0.032 98. BD*( 1) P 1 - F 2 / 48. RY*( 1) F 2 0.54 1.34 0.082 98. BD*( 1) P 1 - F 2 / 68. RY*( 1) F 4 0.79 1.34 0.100 99. BD*( 1) P 1 - F 3 / 40. RY*( 2) P 1 21.05 0.34 0.227 99. BD*( 1) P 1 - F 3 / 44. RY*( 6) P 1 1.44 0.25 0.055 99. BD*( 1) P 1 - F 3 / 46. RY*( 8) P 1 1.53 0.36 0.069 99. BD*( 1) P 1 - F 3 / 58. RY*( 1) F 3 1.08 1.70 0.126 99. BD*( 1) P 1 - F 3 / 98. BD*( 1) P 1 - F 2 39.02 0.16 0.171 99. BD*( 1) P 1 - F 3 /100. BD*( 1) P 1 - F 4 39.02 0.16 0.171 100. BD*( 1) P 1 - F 4 / 46. RY*( 8) P 1 0.55 0.19 0.032 100. BD*( 1) P 1 - F 4 / 48. RY*( 1) F 2 0.79 1.34 0.100 100. BD*( 1) P 1 - F 4 / 68. RY*( 1) F 4 0.54 1.34 0.082 101. BD*( 1) P 1 -Cl 5 / 39. RY*( 1) P 1 3.88 0.31 0.100 101. BD*( 1) P 1 -Cl 5 / 40. RY*( 2) P 1 1.13 0.43 0.064 101. BD*( 1) P 1 -Cl 5 / 44. RY*( 6) P 1 0.70 0.34 0.049 101. BD*( 1) P 1 -Cl 5 / 45. RY*( 7) P 1 0.78 0.41 0.057 101. BD*( 1) P 1 -Cl 5 / 78. RY*( 1)Cl 5 2.42 0.53 0.116 101. BD*( 1) P 1 -Cl 5 / 81. RY*( 4)Cl 5 0.57 0.81 0.070 101. BD*( 1) P 1 -Cl 5 / 82. RY*( 5)Cl 5 1.36 0.80 0.107 101. BD*( 1) P 1 -Cl 5 / 83. RY*( 6)Cl 5 0.53 0.88 0.070 101. BD*( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 22.67 0.25 0.171 101. BD*( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 4.45 0.09 0.044 101. BD*( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 22.67 0.25 0.171 102. BD*( 1) P 1 -Cl 6 / 39. RY*( 1) P 1 3.88 0.31 0.100 102. BD*( 1) P 1 -Cl 6 / 40. RY*( 2) P 1 1.13 0.43 0.064 102. BD*( 1) P 1 -Cl 6 / 44. RY*( 6) P 1 0.70 0.34 0.049 102. BD*( 1) P 1 -Cl 6 / 45. RY*( 7) P 1 0.78 0.41 0.057 102. BD*( 1) P 1 -Cl 6 / 88. RY*( 1)Cl 6 2.42 0.53 0.116 102. BD*( 1) P 1 -Cl 6 / 91. RY*( 4)Cl 6 0.57 0.81 0.070 102. BD*( 1) P 1 -Cl 6 / 92. RY*( 5)Cl 6 1.36 0.80 0.107 102. BD*( 1) P 1 -Cl 6 / 93. RY*( 6)Cl 6 0.53 0.88 0.070 102. BD*( 1) P 1 -Cl 6 / 98. BD*( 1) P 1 - F 2 22.67 0.25 0.171 102. BD*( 1) P 1 -Cl 6 / 99. BD*( 1) P 1 - F 3 4.45 0.09 0.044 102. BD*( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 22.67 0.25 0.171 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3PCl2) 1. BD ( 1) P 1 - F 2 1.92718 -0.88088 99(g),100(g),101(g),102(g) 43(g) 2. BD ( 1) P 1 - F 3 1.95649 -0.97973 98(g),100(g),101(g),102(g) 40(g),44(g) 3. BD ( 1) P 1 - F 4 1.92718 -0.88088 99(g),98(g),101(g),102(g) 43(g) 4. BD ( 1) P 1 -Cl 5 1.90953 -0.65703 98(g),100(g),102(g),99(g) 101(g),48(v),68(v),39(g) 5. BD ( 1) P 1 -Cl 6 1.90953 -0.65703 98(g),100(g),101(g),99(g) 102(g),48(v),68(v),39(g) 6. CR ( 1) P 1 2.00000 -76.27295 7. CR ( 2) P 1 1.99981 -7.82369 98(g),100(g),99(g) 8. CR ( 3) P 1 1.99997 -4.96099 9. CR ( 4) P 1 1.99998 -4.95628 10. CR ( 5) P 1 1.99998 -4.95973 11. CR ( 1) F 2 1.99997 -24.48938 100(v),43(v),99(v) 12. CR ( 1) F 3 1.99996 -24.52185 40(v),44(v),98(v),100(v) 13. CR ( 1) F 4 1.99997 -24.48938 98(v),43(v),99(v) 14. CR ( 1)Cl 5 2.00000 -100.43374 15. CR ( 2)Cl 5 1.99974 -10.40015 39(v),102(v),99(v),45(v) 16. CR ( 3)Cl 5 1.99994 -7.26495 17. CR ( 4)Cl 5 1.99998 -7.25713 18. CR ( 5)Cl 5 1.99997 -7.26049 19. CR ( 1)Cl 6 2.00000 -100.43374 20. CR ( 2)Cl 6 1.99974 -10.40015 39(v),101(v),99(v),45(v) 21. CR ( 3)Cl 6 1.99994 -7.26495 22. CR ( 4)Cl 6 1.99998 -7.25713 23. CR ( 5)Cl 6 1.99997 -7.26049 24. LP ( 1) F 2 1.98361 -1.10142 100(v),43(v),99(v),46(v) 25. LP ( 2) F 2 1.95637 -0.44284 42(v),101(v),102(v),39(v) 26. LP ( 3) F 2 1.94735 -0.44329 99(v),41(v),101(v),102(v) 27. LP ( 1) F 3 1.98739 -1.09975 44(v),40(v),101(v),102(v) 98(v),100(v) 28. LP ( 2) F 3 1.96398 -0.46767 98(v),100(v),41(v) 29. LP ( 3) F 3 1.91440 -0.46979 39(v),101(v),102(v),45(v) 30. LP ( 1) F 4 1.98361 -1.10142 98(v),43(v),99(v),46(v) 31. LP ( 2) F 4 1.95637 -0.44284 42(v),101(v),102(v),39(v) 32. LP ( 3) F 4 1.94735 -0.44329 99(v),41(v),101(v),102(v) 33. LP ( 1)Cl 5 1.98972 -0.96005 102(v),39(v),45(v),99(v) 98(v),100(v) 34. LP ( 2)Cl 5 1.96983 -0.36164 98(v),100(v),42(v) 35. LP ( 3)Cl 5 1.91447 -0.36480 99(v),102(v),40(v),39(v) 36. LP ( 1)Cl 6 1.98972 -0.96005 101(v),39(v),45(v),99(v) 98(v),100(v) 37. LP ( 2)Cl 6 1.96983 -0.36164 98(v),100(v),42(v) 38. LP ( 3)Cl 6 1.91447 -0.36480 99(v),101(v),40(v),39(v) 39. RY*( 1) P 1 0.04541 0.39432 40. RY*( 2) P 1 0.04093 0.51542 41. RY*( 3) P 1 0.01995 0.59474 42. RY*( 4) P 1 0.01988 0.57655 43. RY*( 5) P 1 0.01488 0.33696 44. RY*( 6) P 1 0.00625 0.41732 45. RY*( 7) P 1 0.00409 0.48727 46. RY*( 8) P 1 0.00189 0.52996 47. RY*( 9) P 1 0.00001 3.17914 48. RY*( 1) F 2 0.00143 1.67229 49. RY*( 2) F 2 0.00034 2.21621 50. RY*( 3) F 2 0.00022 2.00091 51. RY*( 4) F 2 0.00015 1.43659 52. RY*( 5) F 2 0.00006 1.71992 53. RY*( 6) F 2 0.00004 2.43548 54. RY*( 7) F 2 0.00001 2.89017 55. RY*( 8) F 2 0.00001 1.90076 56. RY*( 9) F 2 0.00001 1.88524 57. RY*( 10) F 2 0.00001 1.74715 58. RY*( 1) F 3 0.00070 1.87147 59. RY*( 2) F 3 0.00031 1.45713 60. RY*( 3) F 3 0.00017 2.47845 61. RY*( 4) F 3 0.00009 1.37040 62. RY*( 5) F 3 0.00003 1.77517 63. RY*( 6) F 3 0.00004 1.41198 64. RY*( 7) F 3 0.00002 1.91693 65. RY*( 8) F 3 0.00001 1.85158 66. RY*( 9) F 3 0.00000 4.10138 67. RY*( 10) F 3 0.00000 2.03148 68. RY*( 1) F 4 0.00143 1.67229 69. RY*( 2) F 4 0.00034 2.21621 70. RY*( 3) F 4 0.00022 2.00091 71. RY*( 4) F 4 0.00015 1.43659 72. RY*( 5) F 4 0.00006 1.71992 73. RY*( 6) F 4 0.00004 2.43548 74. RY*( 7) F 4 0.00001 2.89017 75. RY*( 8) F 4 0.00001 1.90076 76. RY*( 9) F 4 0.00001 1.88524 77. RY*( 10) F 4 0.00001 1.74715 78. RY*( 1)Cl 5 0.00161 0.61518 79. RY*( 2)Cl 5 0.00099 0.87820 80. RY*( 3)Cl 5 0.00030 0.46910 81. RY*( 4)Cl 5 0.00029 0.89025 82. RY*( 5)Cl 5 0.00022 0.88071 83. RY*( 6)Cl 5 0.00012 0.96376 84. RY*( 7)Cl 5 0.00007 0.48300 85. RY*( 8)Cl 5 0.00003 0.82398 86. RY*( 9)Cl 5 0.00001 0.58370 87. RY*( 10)Cl 5 0.00000 4.07913 88. RY*( 1)Cl 6 0.00161 0.61518 89. RY*( 2)Cl 6 0.00099 0.87820 90. RY*( 3)Cl 6 0.00030 0.46910 91. RY*( 4)Cl 6 0.00029 0.89025 92. RY*( 5)Cl 6 0.00022 0.88071 93. RY*( 6)Cl 6 0.00012 0.96376 94. RY*( 7)Cl 6 0.00007 0.48300 95. RY*( 8)Cl 6 0.00003 0.82398 96. RY*( 9)Cl 6 0.00001 0.58370 97. RY*( 10)Cl 6 0.00000 4.07913 98. BD*( 1) P 1 - F 2 0.16649 0.33607 100(g),43(g),99(g),101(g) 102(g),68(v),46(g),48(g) 99. BD*( 1) P 1 - F 3 0.18299 0.17133 98(g),100(g),40(g),101(g) 102(g),46(g),44(g),58(g) 100. BD*( 1) P 1 - F 4 0.16649 0.33607 98(g),43(g),99(g),101(g) 102(g),48(v),46(g),68(g) 101. BD*( 1) P 1 -Cl 5 0.15009 0.08130 102(g),98(g),100(g),39(g) 78(g),99(g),82(g),40(g) 45(g),44(g),81(g),83(g) 102. BD*( 1) P 1 -Cl 6 0.15009 0.08130 101(g),98(g),100(g),39(g) 88(g),99(g),92(g),40(g) 45(g),44(g),91(g),93(g) ------------------------------- Total Lewis 75.01731 ( 98.7070%) Valence non-Lewis 0.81615 ( 1.0739%) Rydberg non-Lewis 0.16654 ( 0.2191%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-022|FOpt|RB3LYP|6-31G(d,p)|Cl2F3P1|MMS4 518|07-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine pop(full,nbo)||Title Card Required||0,1|P,0.,0.,0.2 54237541|F,1.6103679662,0.,0.2709775246|F,0.,0.,1.8367554483|F,-1.6103 679662,0.,0.2709775246|Cl,0.,-1.7883322092,-0.731607849|Cl,0.,1.788332 2092,-0.731607849||Version=EM64W-G09RevD.01|State=1-A1|HF=-1561.352870 6|RMSD=6.124e-009|RMSF=7.155e-005|Dipole=0.,0.,-0.1416309|Quadrupole=- 2.1335208,1.7271743,0.4063465,0.,0.,0.|PG=C02V [C2(P1F1),SGV(F2),SGV'( Cl2)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 16:10:55 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: "\\icnas3.cc.ic.ac.uk\mms4518\Documents\1styearlab\mms4518_pf3cl2_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,0.254237541 F,0,1.6103679662,0.,0.2709775246 F,0,0.,0.,1.8367554483 F,0,-1.6103679662,0.,0.2709775246 Cl,0,0.,-1.7883322092,-0.731607849 Cl,0,0.,1.7883322092,-0.731607849 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6105 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5825 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6105 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.0421 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.0421 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.4044 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.2875 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.2875 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 89.4044 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 118.8664 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 118.8664 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 90.2875 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.2875 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 122.2672 calculate D2E/DX2 analytically ! ! A10 L(2,1,4,3,-1) 178.8088 calculate D2E/DX2 analytically ! ! A11 L(2,1,4,3,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 89.4784 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -89.4784 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) 90.5216 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 89.4784 calculate D2E/DX2 analytically ! ! D5 D(3,1,6,4) -89.4784 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) -90.5216 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 0.000000 0.000000 0.254238 2 9 0 1.610368 0.000000 0.270978 3 9 0 0.000000 0.000000 1.836755 4 9 0 -1.610368 0.000000 0.270978 5 17 0 0.000000 -1.788332 -0.731608 6 17 0 0.000000 1.788332 -0.731608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.610455 0.000000 3 F 1.582518 2.246096 0.000000 4 F 1.610455 3.220736 2.246096 0.000000 5 Cl 2.042063 2.607028 3.129636 2.607028 0.000000 6 Cl 2.042063 2.607028 3.129636 2.607028 3.576664 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(F2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.249668 2 9 0 0.000000 1.610368 0.266408 3 9 0 0.000000 0.000000 1.832186 4 9 0 0.000000 -1.610368 0.266408 5 17 0 1.788332 0.000000 -0.736177 6 17 0 -1.788332 0.000000 -0.736177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4672575 1.5684938 1.5316010 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.2206681241 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 4.84D-03 NBF= 43 11 25 23 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 25 23 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mms4518\Documents\1styearlab\mms4518_pf3cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (B1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35287056 A.U. after 1 cycles NFock= 1 Conv=0.11D-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=17349240. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.62D-14 6.67D-09 XBig12= 4.36D+01 3.69D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.62D-14 6.67D-09 XBig12= 5.27D+00 7.40D-01. 15 vectors produced by pass 2 Test12= 1.62D-14 6.67D-09 XBig12= 1.82D-01 1.19D-01. 15 vectors produced by pass 3 Test12= 1.62D-14 6.67D-09 XBig12= 3.85D-03 1.70D-02. 15 vectors produced by pass 4 Test12= 1.62D-14 6.67D-09 XBig12= 2.89D-05 1.38D-03. 15 vectors produced by pass 5 Test12= 1.62D-14 6.67D-09 XBig12= 1.34D-07 7.63D-05. 10 vectors produced by pass 6 Test12= 1.62D-14 6.67D-09 XBig12= 2.71D-10 4.62D-06. 4 vectors produced by pass 7 Test12= 1.62D-14 6.67D-09 XBig12= 4.11D-13 1.99D-07. 1 vectors produced by pass 8 Test12= 1.62D-14 6.67D-09 XBig12= 5.74D-16 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 39.59 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 (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (B1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58645-101.58645 -77.36527 -24.76352 -24.72816 Alpha occ. eigenvalues -- -24.72816 -9.50627 -9.50627 -7.26965 -7.26963 Alpha occ. eigenvalues -- -7.26097 -7.26097 -7.25929 -7.25929 -6.80104 Alpha occ. eigenvalues -- -4.96585 -4.96510 -4.96411 -1.28905 -1.22937 Alpha occ. eigenvalues -- -1.21896 -0.89868 -0.87897 -0.68633 -0.57937 Alpha occ. eigenvalues -- -0.57389 -0.55340 -0.50977 -0.48124 -0.47402 Alpha occ. eigenvalues -- -0.46662 -0.42730 -0.42526 -0.40853 -0.38473 Alpha occ. eigenvalues -- -0.36591 -0.35780 -0.34620 Alpha virt. eigenvalues -- -0.08198 0.00505 0.01195 0.14204 0.21924 Alpha virt. eigenvalues -- 0.22481 0.28988 0.34273 0.34989 0.36978 Alpha virt. eigenvalues -- 0.44455 0.44489 0.46349 0.47451 0.48759 Alpha virt. eigenvalues -- 0.52486 0.53029 0.58346 0.63766 0.65621 Alpha virt. eigenvalues -- 0.80456 0.81983 0.82427 0.82553 0.84878 Alpha virt. eigenvalues -- 0.87970 0.88309 0.89074 0.96477 1.11915 Alpha virt. eigenvalues -- 1.13680 1.16326 1.18558 1.21533 1.27660 Alpha virt. eigenvalues -- 1.27892 1.28403 1.36445 1.40139 1.43745 Alpha virt. eigenvalues -- 1.50852 1.67248 1.75051 1.75708 1.80912 Alpha virt. eigenvalues -- 1.82478 1.82512 1.84844 1.86267 1.87999 Alpha virt. eigenvalues -- 1.97525 1.97818 2.02395 2.06980 2.08858 Alpha virt. eigenvalues -- 2.58456 2.66744 2.92278 3.58860 3.87407 Alpha virt. eigenvalues -- 4.21824 4.22270 4.48082 4.74225 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -101.58645-101.58645 -77.36527 -24.76352 -24.72816 1 1 P 1S 0.00000 0.00000 0.99627 0.00001 0.00000 2 2S -0.00002 0.00000 0.01419 0.00001 0.00000 3 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00015 5 2PZ 0.00000 0.00000 0.00001 -0.00015 0.00000 6 3S 0.00012 0.00000 -0.02677 0.00014 0.00000 7 3PX 0.00000 0.00012 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00046 9 3PZ -0.00005 0.00000 0.00002 0.00071 0.00000 10 4S 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0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PX 2.08762 87 2PY 0.00000 2.13220 88 2PZ 0.00000 0.00000 2.11248 89 3S 0.00000 0.00000 0.00000 1.23808 90 3PX -0.08423 0.00000 0.00000 0.00000 0.81295 91 3PY 0.00000 -0.12259 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 -0.10541 0.00000 0.00000 93 4S 0.00000 0.00000 0.00000 0.44199 0.00000 94 4PX -0.01070 0.00000 0.00000 0.00000 0.20756 95 4PY 0.00000 -0.01663 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 -0.01450 0.00000 0.00000 97 5XX 0.00000 0.00000 0.00000 -0.00168 0.00000 98 5YY 0.00000 0.00000 0.00000 -0.01685 0.00000 99 5ZZ 0.00000 0.00000 0.00000 -0.00944 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3PY 1.12027 92 3PZ 0.00000 0.98045 93 4S 0.00000 0.00000 0.28792 94 4PX 0.00000 0.00000 0.00000 0.14913 95 4PY 0.34737 0.00000 0.00000 0.00000 0.28020 96 4PZ 0.00000 0.29616 0.00000 0.00000 0.00000 97 5XX 0.00000 0.00000 -0.00260 0.00000 0.00000 98 5YY 0.00000 0.00000 -0.00441 0.00000 0.00000 99 5ZZ 0.00000 0.00000 -0.00270 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PZ 0.23704 97 5XX 0.00000 0.00536 98 5YY 0.00000 -0.00036 0.00183 99 5ZZ 0.00000 -0.00001 0.00021 0.00176 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00139 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 101 5XZ 0.00345 102 5YZ 0.00000 0.00044 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98918 3 2PX 1.98943 4 2PY 1.98926 5 2PZ 1.98905 6 3S 1.14329 7 3PX 0.71144 8 3PY 0.57864 9 3PZ 0.60280 10 4S 0.04234 11 4PX 0.12420 12 4PY 0.06624 13 4PZ 0.15969 14 5XX 0.07789 15 5YY 0.11487 16 5ZZ 0.05580 17 5XY 0.06841 18 5XZ 0.08967 19 5YZ 0.07501 20 2 F 1S 1.99304 21 2S 0.95730 22 2PX 1.16954 23 2PY 0.97506 24 2PZ 1.16541 25 3S 0.93382 26 3PX 0.74776 27 3PY 0.56737 28 3PZ 0.74513 29 4XX 0.01101 30 4YY 0.04155 31 4ZZ 0.01091 32 4XY 0.00359 33 4XZ 0.00040 34 4YZ 0.00342 35 3 F 1S 1.99302 36 2S 0.96487 37 2PX 1.13084 38 2PY 1.19602 39 2PZ 0.98115 40 3S 0.91450 41 3PX 0.70962 42 3PY 0.73008 43 3PZ 0.55471 44 4XX 0.01353 45 4YY 0.01147 46 4ZZ 0.04588 47 4XY 0.00019 48 4XZ 0.00436 49 4YZ 0.00347 50 4 F 1S 1.99304 51 2S 0.95730 52 2PX 1.16954 53 2PY 0.97506 54 2PZ 1.16541 55 3S 0.93382 56 3PX 0.74776 57 3PY 0.56737 58 3PZ 0.74513 59 4XX 0.01101 60 4YY 0.04155 61 4ZZ 0.01091 62 4XY 0.00359 63 4XZ 0.00040 64 4YZ 0.00342 65 5 Cl 1S 1.99865 66 2S 1.98838 67 2PX 1.98941 68 2PY 1.99264 69 2PZ 1.99127 70 3S 1.47368 71 3PX 1.05438 72 3PY 1.35396 73 3PZ 1.22280 74 4S 0.54304 75 4PX 0.36880 76 4PY 0.61541 77 4PZ 0.54105 78 5XX 0.00628 79 5YY -0.02353 80 5ZZ -0.01369 81 5XY 0.00268 82 5XZ 0.00887 83 5YZ 0.00086 84 6 Cl 1S 1.99865 85 2S 1.98838 86 2PX 1.98941 87 2PY 1.99264 88 2PZ 1.99127 89 3S 1.47368 90 3PX 1.05438 91 3PY 1.35396 92 3PZ 1.22280 93 4S 0.54304 94 4PX 0.36880 95 4PY 0.61541 96 4PZ 0.54105 97 5XX 0.00628 98 5YY -0.02353 99 5ZZ -0.01369 100 5XY 0.00268 101 5XZ 0.00887 102 5YZ 0.00086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.495075 0.261235 0.336113 0.261235 0.256057 0.256057 2 F 0.261235 9.182791 -0.033846 0.000147 -0.042503 -0.042503 3 F 0.336113 -0.033846 9.018991 -0.033846 -0.016849 -0.016849 4 F 0.261235 0.000147 -0.033846 9.182791 -0.042503 -0.042503 5 Cl 0.256057 -0.042503 -0.016849 -0.042503 16.995997 -0.035260 6 Cl 0.256057 -0.042503 -0.016849 -0.042503 -0.035260 16.995997 Mulliken charges: 1 1 P 1.134229 2 F -0.325320 3 F -0.253714 4 F -0.325320 5 Cl -0.114937 6 Cl -0.114937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.134229 2 F -0.325320 3 F -0.253714 4 F -0.325320 5 Cl -0.114937 6 Cl -0.114937 APT charges: 1 1 P 2.669486 2 F -0.637548 3 F -0.574219 4 F -0.637548 5 Cl -0.410085 6 Cl -0.410085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.669486 2 F -0.637548 3 F -0.574219 4 F -0.637548 5 Cl -0.410085 6 Cl -0.410085 Electronic spatial extent (au): = 853.5232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3600 Tot= 0.3600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1023 YY= -55.2950 ZZ= -51.8788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3231 YY= -2.8697 ZZ= 0.5465 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.7004 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4855 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.7127 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.8030 YYYY= -203.2437 ZZZZ= -234.7533 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.8506 XXZZ= -118.7674 YYZZ= -71.7975 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.362206681241D+02 E-N=-4.783315485684D+03 KE= 1.555302543235D+03 Symmetry A1 KE= 8.703726204003D+02 Symmetry A2 KE= 5.214319233180D+01 Symmetry B1 KE= 4.568218680145D+02 Symmetry B2 KE= 1.759648624884D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.586450 136.906592 2 (B1)--O -101.586450 136.906722 3 (A1)--O -77.365269 106.048246 4 (A1)--O -24.763519 37.079268 5 (B2)--O -24.728161 37.076477 6 (A1)--O -24.728161 37.082338 7 (B1)--O -9.506273 21.543481 8 (A1)--O -9.506271 21.543974 9 (B1)--O -7.269649 20.532415 10 (A1)--O -7.269628 20.535862 11 (B1)--O -7.260974 20.550014 12 (A1)--O -7.260965 20.551449 13 (A2)--O -7.259286 20.552173 14 (B2)--O -7.259285 20.552136 15 (A1)--O -6.801038 15.711313 16 (A1)--O -4.965850 14.723601 17 (B1)--O -4.965102 14.728987 18 (B2)--O -4.964112 14.720917 19 (A1)--O -1.289055 3.486110 20 (B2)--O -1.229368 3.744407 21 (A1)--O -1.218955 3.894203 22 (A1)--O -0.898684 3.004294 23 (B1)--O -0.878972 3.022310 24 (A1)--O -0.686334 3.242346 25 (B2)--O -0.579367 3.033685 26 (A1)--O -0.573893 2.894637 27 (B1)--O -0.553399 2.514103 28 (B2)--O -0.509773 2.857513 29 (A2)--O -0.481244 2.765635 30 (B1)--O -0.474021 3.050221 31 (A1)--O -0.466617 3.068041 32 (A1)--O -0.427302 3.033906 33 (B2)--O -0.425257 3.396289 34 (B1)--O -0.408531 3.124774 35 (A1)--O -0.384732 2.380130 36 (B1)--O -0.365908 2.437906 37 (B2)--O -0.357801 2.601005 38 (A2)--O -0.346201 2.753788 39 (A1)--V -0.081983 3.673021 40 (B1)--V 0.005053 3.054347 41 (A1)--V 0.011950 2.769513 42 (B2)--V 0.142037 2.719502 43 (B1)--V 0.219239 1.639266 44 (A1)--V 0.224811 1.688585 45 (A1)--V 0.289882 2.437437 46 (B2)--V 0.342734 3.148909 47 (B1)--V 0.349890 2.355978 48 (A1)--V 0.369780 2.485139 49 (A1)--V 0.444552 2.552129 50 (A2)--V 0.444890 3.038197 51 (B2)--V 0.463487 2.715775 52 (B1)--V 0.474512 2.584969 53 (A2)--V 0.487587 2.128326 54 (B2)--V 0.524855 2.702211 55 (B1)--V 0.530288 2.215828 56 (A1)--V 0.583458 2.525615 57 (B1)--V 0.637662 3.027529 58 (A1)--V 0.656207 2.931998 59 (A1)--V 0.804562 2.645573 60 (B1)--V 0.819834 2.648818 61 (A2)--V 0.824271 2.625280 62 (B2)--V 0.825530 2.631275 63 (B1)--V 0.848778 2.864047 64 (A1)--V 0.879696 2.891185 65 (A2)--V 0.883095 2.650827 66 (B2)--V 0.890738 2.756902 67 (A1)--V 0.964769 2.950663 68 (B2)--V 1.119147 4.114080 69 (A1)--V 1.136796 4.172742 70 (B1)--V 1.163264 3.287360 71 (A1)--V 1.185582 4.211860 72 (A1)--V 1.215329 3.055569 73 (A2)--V 1.276599 4.388322 74 (B2)--V 1.278921 4.242987 75 (B1)--V 1.284030 4.485208 76 (A1)--V 1.364451 4.361367 77 (B2)--V 1.401395 4.178043 78 (B1)--V 1.437455 4.502964 79 (A1)--V 1.508521 3.124392 80 (A1)--V 1.672477 2.996185 81 (B2)--V 1.750505 2.826219 82 (A2)--V 1.757076 2.811523 83 (B1)--V 1.809117 3.019242 84 (A2)--V 1.824784 2.850674 85 (A1)--V 1.825123 2.979311 86 (B2)--V 1.848444 3.362034 87 (B1)--V 1.862672 3.037390 88 (A1)--V 1.879989 3.417570 89 (B1)--V 1.975246 3.389471 90 (A1)--V 1.978178 3.439520 91 (B2)--V 2.023947 3.637552 92 (A2)--V 2.069797 3.383102 93 (B2)--V 2.088576 3.429496 94 (B2)--V 2.584563 5.817727 95 (A1)--V 2.667435 6.523172 96 (A1)--V 2.922777 6.029657 97 (A1)--V 3.588595 9.384676 98 (A1)--V 3.874068 11.096894 99 (A1)--V 4.218243 14.500879 100 (B1)--V 4.222701 14.840952 101 (A1)--V 4.480823 13.032355 102 (B2)--V 4.742253 13.451682 Total kinetic energy from orbitals= 1.555302543235D+03 Exact polarizability: 54.172 0.000 29.664 0.000 0.000 34.931 Approx polarizability: 77.900 0.000 43.153 0.000 0.000 51.918 ******************************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 -76.27295 2 P 1 S Cor( 2S) 1.99981 -7.82378 3 P 1 S Val( 3S) 0.96776 -0.49062 4 P 1 S Ryd( 4S) 0.00280 0.39370 5 P 1 S Ryd( 5S) 0.00007 3.26329 6 P 1 px Cor( 2p) 1.99997 -4.96099 7 P 1 px Val( 3p) 0.71680 -0.23210 8 P 1 px Ryd( 4p) 0.01694 0.28058 9 P 1 py Cor( 2p) 1.99998 -4.95629 10 P 1 py Val( 3p) 0.45882 -0.06070 11 P 1 py Ryd( 4p) 0.01375 0.33710 12 P 1 pz Cor( 2p) 1.99998 -4.95973 13 P 1 pz Val( 3p) 0.55554 -0.16388 14 P 1 pz Ryd( 4p) 0.01380 0.31175 15 P 1 dxy Ryd( 3d) 0.01988 0.57655 16 P 1 dxz Ryd( 3d) 0.03038 0.62952 17 P 1 dyz Ryd( 3d) 0.01980 0.60044 18 P 1 dx2y2 Ryd( 3d) 0.03474 0.84091 19 P 1 dz2 Ryd( 3d) 0.02073 0.82527 20 F 2 S Cor( 1S) 1.99997 -24.48894 21 F 2 S Val( 2S) 1.90902 -1.33988 22 F 2 S Ryd( 3S) 0.00174 1.59834 23 F 2 S Ryd( 4S) 0.00022 3.72611 24 F 2 px Val( 2p) 1.95444 -0.44127 25 F 2 px Ryd( 3p) 0.00015 1.29892 26 F 2 py Val( 2p) 1.74791 -0.48319 27 F 2 py Ryd( 3p) 0.00021 2.07037 28 F 2 pz Val( 2p) 1.94552 -0.43988 29 F 2 pz Ryd( 3p) 0.00025 1.29220 30 F 2 dxy Ryd( 3d) 0.00194 1.91377 31 F 2 dxz Ryd( 3d) 0.00007 1.82749 32 F 2 dyz Ryd( 3d) 0.00191 1.92314 33 F 2 dx2y2 Ryd( 3d) 0.00215 2.27335 34 F 2 dz2 Ryd( 3d) 0.00077 1.97409 35 F 3 S Cor( 1S) 1.99996 -24.52135 36 F 3 S Val( 2S) 1.89872 -1.37044 37 F 3 S Ryd( 3S) 0.00074 2.00248 38 F 3 S Ryd( 4S) 0.00013 3.98233 39 F 3 px Val( 2p) 1.91225 -0.46798 40 F 3 px Ryd( 3p) 0.00011 1.39138 41 F 3 py Val( 2p) 1.96197 -0.46608 42 F 3 py Ryd( 3p) 0.00032 1.38677 43 F 3 pz Val( 2p) 1.75303 -0.52096 44 F 3 pz Ryd( 3p) 0.00016 1.72347 45 F 3 dxy Ryd( 3d) 0.00003 1.77517 46 F 3 dxz Ryd( 3d) 0.00216 1.89415 47 F 3 dyz Ryd( 3d) 0.00201 1.92036 48 F 3 dx2y2 Ryd( 3d) 0.00005 1.82099 49 F 3 dz2 Ryd( 3d) 0.00317 2.36192 50 F 4 S Cor( 1S) 1.99997 -24.48894 51 F 4 S Val( 2S) 1.90902 -1.33988 52 F 4 S Ryd( 3S) 0.00174 1.59834 53 F 4 S Ryd( 4S) 0.00022 3.72611 54 F 4 px Val( 2p) 1.95444 -0.44127 55 F 4 px Ryd( 3p) 0.00015 1.29892 56 F 4 py Val( 2p) 1.74791 -0.48319 57 F 4 py Ryd( 3p) 0.00021 2.07037 58 F 4 pz Val( 2p) 1.94552 -0.43988 59 F 4 pz Ryd( 3p) 0.00025 1.29220 60 F 4 dxy Ryd( 3d) 0.00194 1.91377 61 F 4 dxz Ryd( 3d) 0.00007 1.82749 62 F 4 dyz Ryd( 3d) 0.00191 1.92314 63 F 4 dx2y2 Ryd( 3d) 0.00215 2.27335 64 F 4 dz2 Ryd( 3d) 0.00077 1.97409 65 Cl 5 S Cor( 1S) 2.00000 -100.43373 66 Cl 5 S Cor( 2S) 1.99975 -10.39922 67 Cl 5 S Val( 3S) 1.90273 -1.04084 68 Cl 5 S Ryd( 4S) 0.00111 0.60444 69 Cl 5 S Ryd( 5S) 0.00003 4.19425 70 Cl 5 px Cor( 2p) 1.99994 -7.26496 71 Cl 5 px Val( 3p) 1.54035 -0.37061 72 Cl 5 px Ryd( 4p) 0.00134 0.47985 73 Cl 5 py Cor( 2p) 1.99998 -7.25711 74 Cl 5 py Val( 3p) 1.96887 -0.36149 75 Cl 5 py Ryd( 4p) 0.00046 0.47182 76 Cl 5 pz Cor( 2p) 1.99997 -7.26049 77 Cl 5 pz Val( 3p) 1.80658 -0.36610 78 Cl 5 pz Ryd( 4p) 0.00060 0.47029 79 Cl 5 dxy Ryd( 3d) 0.00137 0.86238 80 Cl 5 dxz Ryd( 3d) 0.00316 0.94840 81 Cl 5 dyz Ryd( 3d) 0.00044 0.83690 82 Cl 5 dx2y2 Ryd( 3d) 0.00278 0.94872 83 Cl 5 dz2 Ryd( 3d) 0.00111 0.85731 84 Cl 6 S Cor( 1S) 2.00000 -100.43373 85 Cl 6 S Cor( 2S) 1.99975 -10.39922 86 Cl 6 S Val( 3S) 1.90273 -1.04084 87 Cl 6 S Ryd( 4S) 0.00111 0.60444 88 Cl 6 S Ryd( 5S) 0.00003 4.19425 89 Cl 6 px Cor( 2p) 1.99994 -7.26496 90 Cl 6 px Val( 3p) 1.54035 -0.37061 91 Cl 6 px Ryd( 4p) 0.00134 0.47985 92 Cl 6 py Cor( 2p) 1.99998 -7.25711 93 Cl 6 py Val( 3p) 1.96887 -0.36149 94 Cl 6 py Ryd( 4p) 0.00046 0.47182 95 Cl 6 pz Cor( 2p) 1.99997 -7.26049 96 Cl 6 pz Val( 3p) 1.80658 -0.36610 97 Cl 6 pz Ryd( 4p) 0.00060 0.47029 98 Cl 6 dxy Ryd( 3d) 0.00137 0.86238 99 Cl 6 dxz Ryd( 3d) 0.00316 0.94840 100 Cl 6 dyz Ryd( 3d) 0.00044 0.83690 101 Cl 6 dx2y2 Ryd( 3d) 0.00278 0.94872 102 Cl 6 dz2 Ryd( 3d) 0.00111 0.85731 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.12847 9.99973 2.69892 0.17288 12.87153 F 2 -0.56625 1.99997 7.55689 0.00939 9.56625 F 3 -0.53482 1.99996 7.52598 0.00888 9.53482 F 4 -0.56625 1.99997 7.55689 0.00939 9.56625 Cl 5 -0.23057 9.99964 7.21853 0.01239 17.23057 Cl 6 -0.23057 9.99964 7.21853 0.01239 17.23057 ======================================================================= * Total * 0.00000 35.99892 39.77574 0.22533 76.00000 Natural Population -------------------------------------------------------- Core 35.99892 ( 99.9970% of 36) Valence 39.77574 ( 99.4394% of 40) Natural Minimal Basis 75.77467 ( 99.7035% of 76) Natural Rydberg Basis 0.22533 ( 0.2965% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.97)3p( 1.73)3d( 0.13)4p( 0.04) F 2 [core]2S( 1.91)2p( 5.65)3d( 0.01) F 3 [core]2S( 1.90)2p( 5.63)3d( 0.01) F 4 [core]2S( 1.91)2p( 5.65)3d( 0.01) Cl 5 [core]3S( 1.90)3p( 5.32)3d( 0.01) Cl 6 [core]3S( 1.90)3p( 5.32)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 75.01731 0.98269 18 5 0 15 0 5 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 35.99892 ( 99.997% of 36) Valence Lewis 39.01839 ( 97.546% of 40) ================== ============================ Total Lewis 75.01731 ( 98.707% of 76) ----------------------------------------------------- Valence non-Lewis 0.81615 ( 1.074% of 76) Rydberg non-Lewis 0.16654 ( 0.219% of 76) ================== ============================ Total non-Lewis 0.98269 ( 1.293% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92718) BD ( 1) P 1 - F 2 ( 14.23%) 0.3772* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 -0.4506 0.0325 0.0082 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0320 0.0000 0.0125 -0.0124 0.0000 0.0000 0.0061 0.4684 0.2760 ( 85.77%) 0.9261* F 2 s( 24.23%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 -0.4921 -0.0106 0.0051 0.0000 0.0000 0.8695 -0.0074 0.0071 0.0015 0.0000 0.0000 -0.0012 0.0342 0.0199 2. (1.95649) BD ( 1) P 1 - F 3 ( 16.28%) 0.4035* P 1 s( 19.86%)p 3.36( 66.66%)d 0.68( 13.48%) 0.0000 0.0000 -0.4455 -0.0096 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8157 -0.0359 0.0000 0.0000 0.0000 -0.2468 -0.2718 ( 83.72%) 0.9150* F 3 s( 27.65%)p 2.61( 72.17%)d 0.01( 0.18%) 0.0000 -0.5258 -0.0052 0.0061 0.0000 0.0000 0.0000 0.0000 0.8495 -0.0059 0.0000 0.0000 0.0000 -0.0022 -0.0418 3. (1.92718) BD ( 1) P 1 - F 4 ( 14.23%) 0.3772* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 0.4506 -0.0325 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0320 0.0000 -0.0125 0.0124 0.0000 0.0000 0.0061 -0.4684 -0.2760 ( 85.77%) 0.9261* F 4 s( 24.23%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 0.4921 0.0106 -0.0051 0.0000 0.0000 0.8695 -0.0074 -0.0071 -0.0015 0.0000 0.0000 -0.0012 -0.0342 -0.0199 4. (1.90953) BD ( 1) P 1 -Cl 5 ( 31.62%) 0.5623* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4446 0.0289 0.0061 0.0000 0.6960 0.0587 0.0000 0.0000 0.0000 0.0000 -0.3940 -0.0325 0.0000 -0.1101 0.0000 0.3573 0.1324 ( 68.38%) 0.8269*Cl 5 s( 13.59%)p 6.33( 86.03%)d 0.03( 0.38%) 0.0000 0.0000 0.3685 -0.0121 0.0031 0.0000 -0.8173 0.0264 0.0000 0.0000 0.0000 0.0000 0.4375 -0.0137 0.0000 -0.0435 0.0000 0.0428 -0.0073 5. (1.90953) BD ( 1) P 1 -Cl 6 ( 31.62%) 0.5623* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4446 0.0289 0.0061 0.0000 -0.6960 -0.0587 0.0000 0.0000 0.0000 0.0000 -0.3940 -0.0325 0.0000 0.1101 0.0000 0.3573 0.1324 ( 68.38%) 0.8269*Cl 6 s( 13.59%)p 6.33( 86.03%)d 0.03( 0.38%) 0.0000 0.0000 0.3685 -0.0121 0.0031 0.0000 0.8173 -0.0264 0.0000 0.0000 0.0000 0.0000 0.4375 -0.0137 0.0000 0.0435 0.0000 0.0428 -0.0073 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 -0.0001 0.0000 0.0000 0.0000 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 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. (1.99998) 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 0.0001 0.0000 0.0000 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. (1.99974) 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 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99994) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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. (1.99998) CR ( 4)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 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99997) CR ( 5)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 0.0000 0.0000 0.0000 1.0000 0.0000 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. (1.99974) 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 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0001 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. (1.99998) 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. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98361) LP ( 1) F 2 s( 75.55%)p 0.32( 24.44%)d 0.00( 0.01%) -0.0001 0.8692 -0.0076 0.0020 0.0000 0.0000 0.4918 -0.0017 -0.0502 0.0002 0.0000 0.0000 0.0015 0.0088 0.0051 25. (1.95637) LP ( 2) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0312 0.0000 0.0000 0.0000 0.0000 26. (1.94735) LP ( 3) F 2 s( 0.22%)p99.99( 99.68%)d 0.44( 0.10%) 0.0000 0.0472 -0.0005 0.0000 0.0000 0.0000 0.0186 0.0003 0.9982 0.0019 0.0000 0.0000 -0.0311 0.0005 -0.0017 27. (1.98739) LP ( 1) F 3 s( 72.34%)p 0.38( 27.65%)d 0.00( 0.01%) -0.0001 0.8505 -0.0038 0.0030 0.0000 0.0000 0.0000 0.0000 0.5258 -0.0046 0.0000 0.0000 0.0000 0.0004 -0.0112 28. (1.96398) LP ( 2) F 3 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 0.9995 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0318 0.0000 0.0000 29. (1.91440) LP ( 3) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.0000 0.0000 0.0000 30. (1.98361) LP ( 1) F 4 s( 75.55%)p 0.32( 24.44%)d 0.00( 0.01%) -0.0001 0.8692 -0.0076 0.0020 0.0000 0.0000 -0.4918 0.0017 -0.0502 0.0002 0.0000 0.0000 -0.0015 0.0088 0.0051 31. (1.95637) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0034 0.0000 0.0000 0.0000 0.0000 0.0312 0.0000 0.0000 0.0000 0.0000 32. (1.94735) LP ( 3) F 4 s( 0.22%)p99.99( 99.68%)d 0.44( 0.10%) 0.0000 0.0472 -0.0005 0.0000 0.0000 0.0000 -0.0186 -0.0003 0.9982 0.0019 0.0000 0.0000 0.0311 0.0005 -0.0017 33. (1.98972) LP ( 1)Cl 5 s( 86.35%)p 0.16( 13.65%)d 0.00( 0.00%) 0.0000 -0.0003 0.9292 0.0021 -0.0008 0.0002 0.3148 -0.0057 0.0000 0.0000 0.0000 -0.0001 -0.1932 0.0027 0.0000 0.0048 0.0000 -0.0030 0.0010 34. (1.96983) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0075 0.0000 0.0000 0.0000 -0.0182 0.0000 0.0099 0.0000 0.0000 35. (1.91447) LP ( 3)Cl 5 s( 0.04%)p99.99( 99.88%)d 2.04( 0.08%) 0.0000 0.0001 0.0202 0.0021 0.0001 0.0000 0.4787 0.0045 0.0000 0.0000 0.0000 0.0000 0.8772 0.0109 0.0000 -0.0164 0.0000 -0.0114 0.0210 36. (1.98972) LP ( 1)Cl 6 s( 86.35%)p 0.16( 13.65%)d 0.00( 0.00%) 0.0000 -0.0003 0.9292 0.0021 -0.0008 -0.0002 -0.3148 0.0057 0.0000 0.0000 0.0000 -0.0001 -0.1932 0.0027 0.0000 -0.0048 0.0000 -0.0030 0.0010 37. (1.96983) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0075 0.0000 0.0000 0.0000 0.0182 0.0000 0.0099 0.0000 0.0000 38. (1.91447) LP ( 3)Cl 6 s( 0.04%)p99.99( 99.88%)d 2.04( 0.08%) 0.0000 0.0001 0.0202 0.0021 0.0001 0.0000 -0.4787 -0.0045 0.0000 0.0000 0.0000 0.0000 0.8772 0.0109 0.0000 0.0164 0.0000 -0.0114 0.0210 39. (0.04541) RY*( 1) P 1 s( 0.00%)p 1.00( 38.17%)d 1.62( 61.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1744 -0.5927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7863 0.0000 0.0000 0.0000 40. (0.04093) RY*( 2) P 1 s( 0.05%)p99.99( 32.86%)d99.99( 67.09%) 0.0000 0.0000 0.0105 0.0095 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1498 0.5533 0.0000 0.0000 0.0000 -0.3950 0.7176 41. (0.01995) RY*( 3) P 1 s( 0.00%)p 1.00( 3.02%)d32.10( 96.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 -0.1730 0.0000 0.0000 0.0000 0.0000 0.0000 0.9848 0.0000 0.0000 42. (0.01988) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 43. (0.01488) RY*( 5) P 1 s( 0.00%)p 1.00( 96.99%)d 0.03( 3.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0431 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.1736 0.0000 0.0000 44. (0.00625) RY*( 6) P 1 s( 14.61%)p 4.05( 59.15%)d 1.80( 26.23%) 0.0000 0.0000 0.0043 0.3815 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.7687 0.0000 0.0000 0.0000 -0.2909 0.4216 45. (0.00409) RY*( 7) P 1 s( 0.00%)p 1.00( 64.25%)d 0.56( 35.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 0.8011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5979 0.0000 0.0000 0.0000 46. (0.00189) RY*( 8) P 1 s( 85.32%)p 0.12( 9.87%)d 0.06( 4.81%) 0.0000 0.0000 -0.0027 0.9195 -0.0875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0268 0.3130 0.0000 0.0000 0.0000 0.0660 -0.2092 47. (0.00001) RY*( 9) P 1 s( 99.62%)p 0.00( 0.14%)d 0.00( 0.24%) 48. (0.00143) RY*( 1) F 2 s( 88.47%)p 0.06( 5.54%)d 0.07( 5.99%) 0.0000 0.0042 0.9314 0.1311 0.0000 0.0000 0.0011 -0.2335 -0.0013 -0.0293 0.0000 0.0000 -0.0611 0.1421 0.1897 49. (0.00034) RY*( 2) F 2 s( 34.41%)p 1.49( 51.24%)d 0.42( 14.35%) 0.0000 -0.0026 -0.0939 0.5791 0.0000 0.0000 0.0064 -0.3629 0.0028 -0.6169 0.0000 0.0000 0.0663 -0.1733 -0.3302 50. (0.00022) RY*( 3) F 2 s( 16.95%)p 3.27( 55.43%)d 1.63( 27.63%) 0.0000 -0.0034 -0.0373 0.4100 0.0000 0.0000 0.0115 -0.2872 -0.0028 0.6868 0.0000 0.0000 -0.0592 -0.5217 0.0242 51. (0.00015) RY*( 4) F 2 s( 0.00%)p 1.00( 78.06%)d 0.28( 21.94%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.8835 0.0000 0.0000 0.0000 0.0000 -0.0533 -0.4653 0.0000 0.0000 0.0000 52. (0.00006) RY*( 5) F 2 s( 0.00%)p 1.00( 16.95%)d 4.90( 83.05%) 53. (0.00004) RY*( 6) F 2 s( 28.39%)p 0.18( 5.19%)d 2.34( 66.42%) 54. (0.00001) RY*( 7) F 2 s( 30.67%)p 2.26( 69.18%)d 0.00( 0.15%) 55. (0.00001) RY*( 8) F 2 s( 0.22%)p 4.31( 0.94%)d99.99( 98.84%) 56. (0.00001) RY*( 9) F 2 s( 0.00%)p 1.00( 5.08%)d18.67( 94.92%) 57. (0.00001) RY*(10) F 2 s( 0.88%)p14.42( 12.75%)d97.68( 86.36%) 58. (0.00070) RY*( 1) F 3 s( 91.74%)p 0.03( 2.40%)d 0.06( 5.86%) 0.0000 0.0034 0.9477 0.1383 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.1549 0.0000 0.0000 0.0000 -0.0498 -0.2369 59. (0.00031) RY*( 2) F 3 s( 0.00%)p 1.00( 94.93%)d 0.05( 5.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 0.9743 0.0000 0.0000 0.0000 0.0000 -0.2252 0.0000 0.0000 60. (0.00017) RY*( 3) F 3 s( 22.84%)p 0.78( 17.86%)d 2.60( 59.30%) 0.0000 -0.0082 0.0373 0.4764 0.0000 0.0000 0.0000 0.0000 0.0197 -0.4222 0.0000 0.0000 0.0000 0.4806 0.6017 61. (0.00009) RY*( 4) F 3 s( 0.00%)p 1.00( 96.94%)d 0.03( 3.06%) 62. (0.00003) RY*( 5) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00004) RY*( 6) F 3 s( 14.41%)p 3.85( 55.52%)d 2.09( 30.08%) 64. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 3.17%)d30.53( 96.83%) 65. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 5.17%)d18.34( 94.83%) 66. (0.00000) RY*( 9) F 3 s( 68.91%)p 0.35( 24.31%)d 0.10( 6.78%) 67. (0.00000) RY*(10) F 3 s( 2.11%)p 0.04( 0.09%)d46.32( 97.80%) 68. (0.00143) RY*( 1) F 4 s( 88.47%)p 0.06( 5.54%)d 0.07( 5.99%) 0.0000 0.0042 0.9314 0.1311 0.0000 0.0000 -0.0011 0.2335 -0.0013 -0.0293 0.0000 0.0000 0.0611 0.1421 0.1897 69. (0.00034) RY*( 2) F 4 s( 34.41%)p 1.49( 51.24%)d 0.42( 14.35%) 0.0000 -0.0026 -0.0939 0.5791 0.0000 0.0000 -0.0064 0.3629 0.0028 -0.6169 0.0000 0.0000 -0.0663 -0.1733 -0.3302 70. (0.00022) RY*( 3) F 4 s( 16.95%)p 3.27( 55.43%)d 1.63( 27.63%) 0.0000 -0.0034 -0.0373 0.4100 0.0000 0.0000 -0.0115 0.2872 -0.0028 0.6868 0.0000 0.0000 0.0592 -0.5217 0.0242 71. (0.00015) RY*( 4) F 4 s( 0.00%)p 1.00( 78.06%)d 0.28( 21.94%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.8835 0.0000 0.0000 0.0000 0.0000 0.0533 -0.4653 0.0000 0.0000 0.0000 72. (0.00006) RY*( 5) F 4 s( 0.00%)p 1.00( 16.95%)d 4.90( 83.05%) 73. (0.00004) RY*( 6) F 4 s( 28.39%)p 0.18( 5.19%)d 2.34( 66.42%) 74. (0.00001) RY*( 7) F 4 s( 30.67%)p 2.26( 69.18%)d 0.00( 0.15%) 75. (0.00001) RY*( 8) F 4 s( 0.22%)p 4.31( 0.94%)d99.99( 98.84%) 76. (0.00001) RY*( 9) F 4 s( 0.00%)p 1.00( 5.08%)d18.67( 94.92%) 77. (0.00001) RY*(10) F 4 s( 0.88%)p14.42( 12.75%)d97.68( 86.36%) 78. (0.00161) RY*( 1)Cl 5 s( 61.54%)p 0.55( 33.92%)d 0.07( 4.54%) 0.0000 0.0000 0.0074 0.7843 0.0155 0.0000 -0.0335 -0.5536 0.0000 0.0000 0.0000 0.0000 0.0120 0.1772 0.0000 0.0041 0.0000 -0.1855 0.1050 79. (0.00099) RY*( 2)Cl 5 s( 0.00%)p 1.00( 7.40%)d12.51( 92.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 -0.2712 0.0000 0.0000 0.0000 0.8377 0.0000 -0.4735 0.0000 0.0000 80. (0.00030) RY*( 3)Cl 5 s( 0.00%)p 1.00( 92.38%)d 0.08( 7.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.9611 0.0000 0.0000 0.0000 0.2621 0.0000 -0.0868 0.0000 0.0000 81. (0.00029) RY*( 4)Cl 5 s( 0.32%)p 6.17( 1.96%)d99.99( 97.72%) 0.0000 0.0000 0.0072 0.0514 0.0221 0.0000 -0.0088 -0.1019 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0885 0.0000 0.7540 0.0000 0.1026 -0.6310 82. (0.00022) RY*( 5)Cl 5 s( 17.18%)p 1.24( 21.22%)d 3.59( 61.60%) 0.0000 0.0000 -0.0105 0.3732 0.1799 0.0000 0.0399 0.2373 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.3926 0.0000 -0.5293 0.0000 0.1774 -0.5517 83. (0.00012) RY*( 6)Cl 5 s( 1.64%)p 6.53( 10.68%)d53.61( 87.69%) 0.0000 0.0000 -0.0107 -0.0343 0.1227 0.0000 0.0297 -0.2841 0.0000 0.0000 0.0000 0.0000 -0.0082 0.1585 0.0000 -0.0429 0.0000 0.9272 0.1236 84. (0.00007) RY*( 7)Cl 5 s( 3.29%)p27.77( 91.42%)d 1.61( 5.29%) 85. (0.00003) RY*( 8)Cl 5 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 86. (0.00001) RY*( 9)Cl 5 s( 20.94%)p 1.95( 40.82%)d 1.83( 38.24%) 87. (0.00000) RY*(10)Cl 5 s( 95.11%)p 0.00( 0.44%)d 0.05( 4.45%) 88. (0.00161) RY*( 1)Cl 6 s( 61.54%)p 0.55( 33.92%)d 0.07( 4.54%) 0.0000 0.0000 0.0074 0.7843 0.0155 0.0000 0.0335 0.5536 0.0000 0.0000 0.0000 0.0000 0.0120 0.1772 0.0000 -0.0041 0.0000 -0.1855 0.1050 89. (0.00099) RY*( 2)Cl 6 s( 0.00%)p 1.00( 7.40%)d12.51( 92.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 0.2712 0.0000 0.0000 0.0000 0.8377 0.0000 0.4735 0.0000 0.0000 90. (0.00030) RY*( 3)Cl 6 s( 0.00%)p 1.00( 92.38%)d 0.08( 7.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.9611 0.0000 0.0000 0.0000 -0.2621 0.0000 -0.0868 0.0000 0.0000 91. (0.00029) RY*( 4)Cl 6 s( 0.32%)p 6.17( 1.96%)d99.99( 97.72%) 0.0000 0.0000 0.0072 0.0514 0.0221 0.0000 0.0088 0.1019 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0885 0.0000 -0.7540 0.0000 0.1026 -0.6310 92. (0.00022) RY*( 5)Cl 6 s( 17.18%)p 1.24( 21.22%)d 3.59( 61.60%) 0.0000 0.0000 -0.0105 0.3732 0.1799 0.0000 -0.0399 -0.2373 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.3926 0.0000 0.5293 0.0000 0.1774 -0.5517 93. (0.00012) RY*( 6)Cl 6 s( 1.64%)p 6.53( 10.68%)d53.61( 87.69%) 0.0000 0.0000 -0.0107 -0.0343 0.1227 0.0000 -0.0297 0.2841 0.0000 0.0000 0.0000 0.0000 -0.0082 0.1585 0.0000 0.0429 0.0000 0.9272 0.1236 94. (0.00007) RY*( 7)Cl 6 s( 3.29%)p27.77( 91.42%)d 1.61( 5.29%) 95. (0.00003) RY*( 8)Cl 6 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 96. (0.00001) RY*( 9)Cl 6 s( 20.94%)p 1.95( 40.82%)d 1.83( 38.24%) 97. (0.00000) RY*(10)Cl 6 s( 95.11%)p 0.00( 0.44%)d 0.05( 4.45%) 98. (0.16649) BD*( 1) P 1 - F 2 ( 85.77%) 0.9261* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 -0.4506 0.0325 0.0082 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0320 0.0000 0.0125 -0.0124 0.0000 0.0000 0.0061 0.4684 0.2760 ( 14.23%) -0.3772* F 2 s( 24.23%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 -0.4921 -0.0106 0.0051 0.0000 0.0000 0.8695 -0.0074 0.0071 0.0015 0.0000 0.0000 -0.0012 0.0342 0.0199 99. (0.18299) BD*( 1) P 1 - F 3 ( 83.72%) 0.9150* P 1 s( 19.86%)p 3.36( 66.66%)d 0.68( 13.48%) 0.0000 0.0000 -0.4455 -0.0096 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8157 -0.0359 0.0000 0.0000 0.0000 -0.2468 -0.2718 ( 16.28%) -0.4035* F 3 s( 27.65%)p 2.61( 72.17%)d 0.01( 0.18%) 0.0000 -0.5258 -0.0052 0.0061 0.0000 0.0000 0.0000 0.0000 0.8495 -0.0059 0.0000 0.0000 0.0000 -0.0022 -0.0418 100. (0.16649) BD*( 1) P 1 - F 4 ( 85.77%) 0.9261* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 0.4506 -0.0325 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0320 0.0000 -0.0125 0.0124 0.0000 0.0000 0.0061 -0.4684 -0.2760 ( 14.23%) -0.3772* F 4 s( 24.23%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 0.4921 0.0106 -0.0051 0.0000 0.0000 0.8695 -0.0074 -0.0071 -0.0015 0.0000 0.0000 -0.0012 -0.0342 -0.0199 101. (0.15009) BD*( 1) P 1 -Cl 5 ( 68.38%) 0.8269* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4446 0.0289 0.0061 0.0000 0.6960 0.0587 0.0000 0.0000 0.0000 0.0000 -0.3940 -0.0325 0.0000 -0.1101 0.0000 0.3573 0.1324 ( 31.62%) -0.5623*Cl 5 s( 13.59%)p 6.33( 86.03%)d 0.03( 0.38%) 0.0000 0.0000 0.3685 -0.0121 0.0031 0.0000 -0.8173 0.0264 0.0000 0.0000 0.0000 0.0000 0.4375 -0.0137 0.0000 -0.0435 0.0000 0.0428 -0.0073 102. (0.15009) BD*( 1) P 1 -Cl 6 ( 68.38%) 0.8269* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4446 0.0289 0.0061 0.0000 -0.6960 -0.0587 0.0000 0.0000 0.0000 0.0000 -0.3940 -0.0325 0.0000 0.1101 0.0000 0.3573 0.1324 ( 31.62%) -0.5623*Cl 6 s( 13.59%)p 6.33( 86.03%)d 0.03( 0.38%) 0.0000 0.0000 0.3685 -0.0121 0.0031 0.0000 0.8173 -0.0264 0.0000 0.0000 0.0000 0.0000 0.4375 -0.0137 0.0000 0.0435 0.0000 0.0428 -0.0073 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 ======================================================================================== 25. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 3) F 2 -- -- 1.1 90.0 -- -- -- -- 27. LP ( 1) F 3 -- -- 0.0 0.0 -- -- -- -- 28. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 29. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 32. LP ( 3) F 4 -- -- 1.1 270.0 -- -- -- -- 34. LP ( 2)Cl 5 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 3)Cl 5 -- -- 28.6 0.0 -- -- -- -- 37. LP ( 2)Cl 6 -- -- 90.0 90.0 -- -- -- -- 38. LP ( 3)Cl 6 -- -- 28.6 180.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - F 2 / 43. RY*( 5) P 1 0.56 1.22 0.024 1. BD ( 1) P 1 - F 2 / 99. BD*( 1) P 1 - F 3 23.58 1.05 0.145 1. BD ( 1) P 1 - F 2 /100. BD*( 1) P 1 - F 4 19.08 1.22 0.139 1. BD ( 1) P 1 - F 2 /101. BD*( 1) P 1 -Cl 5 16.42 0.96 0.114 1. BD ( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 16.42 0.96 0.114 2. BD ( 1) P 1 - F 3 / 40. RY*( 2) P 1 0.72 1.50 0.029 2. BD ( 1) P 1 - F 3 / 44. RY*( 6) P 1 0.50 1.40 0.024 2. BD ( 1) P 1 - F 3 / 98. BD*( 1) P 1 - F 2 23.28 1.32 0.161 2. BD ( 1) P 1 - F 3 /100. BD*( 1) P 1 - F 4 23.28 1.32 0.161 2. BD ( 1) P 1 - F 3 /101. BD*( 1) P 1 -Cl 5 0.95 1.06 0.029 2. BD ( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 0.95 1.06 0.029 3. BD ( 1) P 1 - F 4 / 43. RY*( 5) P 1 0.56 1.22 0.024 3. BD ( 1) P 1 - F 4 / 98. BD*( 1) P 1 - F 2 19.08 1.22 0.139 3. BD ( 1) P 1 - F 4 / 99. BD*( 1) P 1 - F 3 23.58 1.05 0.145 3. BD ( 1) P 1 - F 4 /101. BD*( 1) P 1 -Cl 5 16.42 0.96 0.114 3. BD ( 1) P 1 - F 4 /102. BD*( 1) P 1 -Cl 6 16.42 0.96 0.114 4. BD ( 1) P 1 -Cl 5 / 39. RY*( 1) P 1 0.53 1.05 0.021 4. BD ( 1) P 1 -Cl 5 / 48. RY*( 1) F 2 0.70 2.33 0.037 4. BD ( 1) P 1 -Cl 5 / 68. RY*( 1) F 4 0.70 2.33 0.037 4. BD ( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 42.67 0.99 0.187 4. BD ( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 1.57 0.83 0.033 4. BD ( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 42.67 0.99 0.187 4. BD ( 1) P 1 -Cl 5 /101. BD*( 1) P 1 -Cl 5 0.81 0.74 0.022 4. BD ( 1) P 1 -Cl 5 /102. BD*( 1) P 1 -Cl 6 3.54 0.74 0.046 5. BD ( 1) P 1 -Cl 6 / 39. RY*( 1) P 1 0.53 1.05 0.021 5. BD ( 1) P 1 -Cl 6 / 48. RY*( 1) F 2 0.70 2.33 0.037 5. BD ( 1) P 1 -Cl 6 / 68. RY*( 1) F 4 0.70 2.33 0.037 5. BD ( 1) P 1 -Cl 6 / 98. BD*( 1) P 1 - F 2 42.67 0.99 0.187 5. BD ( 1) P 1 -Cl 6 / 99. BD*( 1) P 1 - F 3 1.57 0.83 0.033 5. BD ( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 42.67 0.99 0.187 5. BD ( 1) P 1 -Cl 6 /101. BD*( 1) P 1 -Cl 5 3.54 0.74 0.046 5. BD ( 1) P 1 -Cl 6 /102. BD*( 1) P 1 -Cl 6 0.81 0.74 0.022 7. CR ( 2) P 1 / 98. BD*( 1) P 1 - F 2 2.11 8.16 0.122 7. CR ( 2) P 1 / 99. BD*( 1) P 1 - F 3 1.58 8.00 0.105 7. CR ( 2) P 1 /100. BD*( 1) P 1 - F 4 2.11 8.16 0.122 11. CR ( 1) F 2 / 43. RY*( 5) P 1 1.31 24.83 0.162 11. CR ( 1) F 2 / 99. BD*( 1) P 1 - F 3 0.52 24.66 0.106 11. CR ( 1) F 2 /100. BD*( 1) P 1 - F 4 2.55 24.83 0.234 12. CR ( 1) F 3 / 40. RY*( 2) P 1 1.16 25.04 0.154 12. CR ( 1) F 3 / 44. RY*( 6) P 1 0.73 24.94 0.120 13. CR ( 1) F 4 / 43. RY*( 5) P 1 1.31 24.83 0.162 13. CR ( 1) F 4 / 98. BD*( 1) P 1 - F 2 2.55 24.83 0.234 13. CR ( 1) F 4 / 99. BD*( 1) P 1 - F 3 0.52 24.66 0.106 15. CR ( 2)Cl 5 / 39. RY*( 1) P 1 1.71 10.79 0.123 15. CR ( 2)Cl 5 / 45. RY*( 7) P 1 0.56 10.89 0.070 15. CR ( 2)Cl 5 / 99. BD*( 1) P 1 - F 3 0.62 10.57 0.076 15. CR ( 2)Cl 5 /102. BD*( 1) P 1 -Cl 6 0.73 10.48 0.081 20. CR ( 2)Cl 6 / 39. RY*( 1) P 1 1.71 10.79 0.123 20. CR ( 2)Cl 6 / 45. RY*( 7) P 1 0.56 10.89 0.070 20. CR ( 2)Cl 6 / 99. BD*( 1) P 1 - F 3 0.62 10.57 0.076 20. CR ( 2)Cl 6 /101. BD*( 1) P 1 -Cl 5 0.73 10.48 0.081 24. LP ( 1) F 2 / 43. RY*( 5) P 1 5.18 1.44 0.077 24. LP ( 1) F 2 / 46. RY*( 8) P 1 0.57 1.63 0.027 24. LP ( 1) F 2 / 99. BD*( 1) P 1 - F 3 0.93 1.27 0.032 24. LP ( 1) F 2 /100. BD*( 1) P 1 - F 4 8.77 1.44 0.104 25. LP ( 2) F 2 / 39. RY*( 1) P 1 0.82 0.84 0.023 25. LP ( 2) F 2 / 42. RY*( 4) P 1 4.83 1.02 0.063 25. LP ( 2) F 2 /101. BD*( 1) P 1 -Cl 5 4.14 0.52 0.043 25. LP ( 2) F 2 /102. BD*( 1) P 1 -Cl 6 4.14 0.52 0.043 26. LP ( 3) F 2 / 41. RY*( 3) P 1 4.38 1.04 0.061 26. LP ( 3) F 2 / 99. BD*( 1) P 1 - F 3 8.28 0.61 0.066 26. LP ( 3) F 2 /101. BD*( 1) P 1 -Cl 5 1.28 0.52 0.024 26. LP ( 3) F 2 /102. BD*( 1) P 1 -Cl 6 1.28 0.52 0.024 27. LP ( 1) F 3 / 40. RY*( 2) P 1 2.12 1.62 0.053 27. LP ( 1) F 3 / 44. RY*( 6) P 1 3.84 1.52 0.068 27. LP ( 1) F 3 / 98. BD*( 1) P 1 - F 2 0.80 1.44 0.031 27. LP ( 1) F 3 /100. BD*( 1) P 1 - F 4 0.80 1.44 0.031 27. LP ( 1) F 3 /101. BD*( 1) P 1 -Cl 5 1.28 1.18 0.036 27. LP ( 1) F 3 /102. BD*( 1) P 1 -Cl 6 1.28 1.18 0.036 28. LP ( 2) F 3 / 41. RY*( 3) P 1 4.46 1.06 0.062 28. LP ( 2) F 3 / 98. BD*( 1) P 1 - F 2 5.13 0.80 0.059 28. LP ( 2) F 3 /100. BD*( 1) P 1 - F 4 5.13 0.80 0.059 29. LP ( 3) F 3 / 39. RY*( 1) P 1 9.03 0.86 0.080 29. LP ( 3) F 3 / 45. RY*( 7) P 1 0.62 0.96 0.022 29. LP ( 3) F 3 /101. BD*( 1) P 1 -Cl 5 7.68 0.55 0.059 29. LP ( 3) F 3 /102. BD*( 1) P 1 -Cl 6 7.68 0.55 0.059 30. LP ( 1) F 4 / 43. RY*( 5) P 1 5.18 1.44 0.077 30. LP ( 1) F 4 / 46. RY*( 8) P 1 0.57 1.63 0.027 30. LP ( 1) F 4 / 98. BD*( 1) P 1 - F 2 8.77 1.44 0.104 30. LP ( 1) F 4 / 99. BD*( 1) P 1 - F 3 0.93 1.27 0.032 31. LP ( 2) F 4 / 39. RY*( 1) P 1 0.82 0.84 0.023 31. LP ( 2) F 4 / 42. RY*( 4) P 1 4.83 1.02 0.063 31. LP ( 2) F 4 /101. BD*( 1) P 1 -Cl 5 4.14 0.52 0.043 31. LP ( 2) F 4 /102. BD*( 1) P 1 -Cl 6 4.14 0.52 0.043 32. LP ( 3) F 4 / 41. RY*( 3) P 1 4.38 1.04 0.061 32. LP ( 3) F 4 / 99. BD*( 1) P 1 - F 3 8.28 0.61 0.066 32. LP ( 3) F 4 /101. BD*( 1) P 1 -Cl 5 1.28 0.52 0.024 32. LP ( 3) F 4 /102. BD*( 1) P 1 -Cl 6 1.28 0.52 0.024 33. LP ( 1)Cl 5 / 39. RY*( 1) P 1 1.60 1.35 0.042 33. LP ( 1)Cl 5 / 45. RY*( 7) P 1 1.41 1.45 0.040 33. LP ( 1)Cl 5 / 98. BD*( 1) P 1 - F 2 0.75 1.30 0.029 33. LP ( 1)Cl 5 / 99. BD*( 1) P 1 - F 3 1.28 1.13 0.036 33. LP ( 1)Cl 5 /100. BD*( 1) P 1 - F 4 0.75 1.30 0.029 33. LP ( 1)Cl 5 /102. BD*( 1) P 1 -Cl 6 1.70 1.04 0.039 34. LP ( 2)Cl 5 / 42. RY*( 4) P 1 1.60 0.94 0.035 34. LP ( 2)Cl 5 / 98. BD*( 1) P 1 - F 2 3.59 0.70 0.046 34. LP ( 2)Cl 5 /100. BD*( 1) P 1 - F 4 3.59 0.70 0.046 35. LP ( 3)Cl 5 / 39. RY*( 1) P 1 1.27 0.76 0.028 35. LP ( 3)Cl 5 / 40. RY*( 2) P 1 2.08 0.88 0.039 35. LP ( 3)Cl 5 / 99. BD*( 1) P 1 - F 3 6.88 0.54 0.056 35. LP ( 3)Cl 5 /102. BD*( 1) P 1 -Cl 6 5.39 0.45 0.044 36. LP ( 1)Cl 6 / 39. RY*( 1) P 1 1.60 1.35 0.042 36. LP ( 1)Cl 6 / 45. RY*( 7) P 1 1.41 1.45 0.040 36. LP ( 1)Cl 6 / 98. BD*( 1) P 1 - F 2 0.75 1.30 0.029 36. LP ( 1)Cl 6 / 99. BD*( 1) P 1 - F 3 1.28 1.13 0.036 36. LP ( 1)Cl 6 /100. BD*( 1) P 1 - F 4 0.75 1.30 0.029 36. LP ( 1)Cl 6 /101. BD*( 1) P 1 -Cl 5 1.70 1.04 0.039 37. LP ( 2)Cl 6 / 42. RY*( 4) P 1 1.60 0.94 0.035 37. LP ( 2)Cl 6 / 98. BD*( 1) P 1 - F 2 3.59 0.70 0.046 37. LP ( 2)Cl 6 /100. BD*( 1) P 1 - F 4 3.59 0.70 0.046 38. LP ( 3)Cl 6 / 39. RY*( 1) P 1 1.27 0.76 0.028 38. LP ( 3)Cl 6 / 40. RY*( 2) P 1 2.08 0.88 0.039 38. LP ( 3)Cl 6 / 99. BD*( 1) P 1 - F 3 6.88 0.54 0.056 38. LP ( 3)Cl 6 /101. BD*( 1) P 1 -Cl 5 5.39 0.45 0.044 98. BD*( 1) P 1 - F 2 / 46. RY*( 8) P 1 0.55 0.19 0.032 98. BD*( 1) P 1 - F 2 / 48. RY*( 1) F 2 0.54 1.34 0.082 98. BD*( 1) P 1 - F 2 / 68. RY*( 1) F 4 0.79 1.34 0.100 99. BD*( 1) P 1 - F 3 / 40. RY*( 2) P 1 21.05 0.34 0.227 99. BD*( 1) P 1 - F 3 / 44. RY*( 6) P 1 1.44 0.25 0.055 99. BD*( 1) P 1 - F 3 / 46. RY*( 8) P 1 1.53 0.36 0.069 99. BD*( 1) P 1 - F 3 / 58. RY*( 1) F 3 1.08 1.70 0.126 99. BD*( 1) P 1 - F 3 / 98. BD*( 1) P 1 - F 2 39.02 0.16 0.171 99. BD*( 1) P 1 - F 3 /100. BD*( 1) P 1 - F 4 39.02 0.16 0.171 100. BD*( 1) P 1 - F 4 / 46. RY*( 8) P 1 0.55 0.19 0.032 100. BD*( 1) P 1 - F 4 / 48. RY*( 1) F 2 0.79 1.34 0.100 100. BD*( 1) P 1 - F 4 / 68. RY*( 1) F 4 0.54 1.34 0.082 101. BD*( 1) P 1 -Cl 5 / 39. RY*( 1) P 1 3.88 0.31 0.100 101. BD*( 1) P 1 -Cl 5 / 40. RY*( 2) P 1 1.13 0.43 0.064 101. BD*( 1) P 1 -Cl 5 / 44. RY*( 6) P 1 0.70 0.34 0.049 101. BD*( 1) P 1 -Cl 5 / 45. RY*( 7) P 1 0.78 0.41 0.057 101. BD*( 1) P 1 -Cl 5 / 78. RY*( 1)Cl 5 2.42 0.53 0.116 101. BD*( 1) P 1 -Cl 5 / 81. RY*( 4)Cl 5 0.57 0.81 0.070 101. BD*( 1) P 1 -Cl 5 / 82. RY*( 5)Cl 5 1.36 0.80 0.107 101. BD*( 1) P 1 -Cl 5 / 83. RY*( 6)Cl 5 0.53 0.88 0.070 101. BD*( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 22.67 0.25 0.171 101. BD*( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 4.45 0.09 0.044 101. BD*( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 22.67 0.25 0.171 102. BD*( 1) P 1 -Cl 6 / 39. RY*( 1) P 1 3.88 0.31 0.100 102. BD*( 1) P 1 -Cl 6 / 40. RY*( 2) P 1 1.13 0.43 0.064 102. BD*( 1) P 1 -Cl 6 / 44. RY*( 6) P 1 0.70 0.34 0.049 102. BD*( 1) P 1 -Cl 6 / 45. RY*( 7) P 1 0.78 0.41 0.057 102. BD*( 1) P 1 -Cl 6 / 88. RY*( 1)Cl 6 2.42 0.53 0.116 102. BD*( 1) P 1 -Cl 6 / 91. RY*( 4)Cl 6 0.57 0.81 0.070 102. BD*( 1) P 1 -Cl 6 / 92. RY*( 5)Cl 6 1.36 0.80 0.107 102. BD*( 1) P 1 -Cl 6 / 93. RY*( 6)Cl 6 0.53 0.88 0.070 102. BD*( 1) P 1 -Cl 6 / 98. BD*( 1) P 1 - F 2 22.67 0.25 0.171 102. BD*( 1) P 1 -Cl 6 / 99. BD*( 1) P 1 - F 3 4.45 0.09 0.044 102. BD*( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 22.67 0.25 0.171 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3PCl2) 1. BD ( 1) P 1 - F 2 1.92718 -0.88088 99(g),100(g),101(g),102(g) 43(g) 2. BD ( 1) P 1 - F 3 1.95649 -0.97973 98(g),100(g),101(g),102(g) 40(g),44(g) 3. BD ( 1) P 1 - F 4 1.92718 -0.88088 99(g),98(g),101(g),102(g) 43(g) 4. BD ( 1) P 1 -Cl 5 1.90953 -0.65703 98(g),100(g),102(g),99(g) 101(g),48(v),68(v),39(g) 5. BD ( 1) P 1 -Cl 6 1.90953 -0.65703 98(g),100(g),101(g),99(g) 102(g),48(v),68(v),39(g) 6. CR ( 1) P 1 2.00000 -76.27295 7. CR ( 2) P 1 1.99981 -7.82369 98(g),100(g),99(g) 8. CR ( 3) P 1 1.99997 -4.96099 9. CR ( 4) P 1 1.99998 -4.95628 10. CR ( 5) P 1 1.99998 -4.95973 11. CR ( 1) F 2 1.99997 -24.48938 100(v),43(v),99(v) 12. CR ( 1) F 3 1.99996 -24.52185 40(v),44(v),98(v),100(v) 13. CR ( 1) F 4 1.99997 -24.48938 98(v),43(v),99(v) 14. CR ( 1)Cl 5 2.00000 -100.43374 15. CR ( 2)Cl 5 1.99974 -10.40015 39(v),102(v),99(v),45(v) 16. CR ( 3)Cl 5 1.99994 -7.26495 17. CR ( 4)Cl 5 1.99998 -7.25713 18. CR ( 5)Cl 5 1.99997 -7.26049 19. CR ( 1)Cl 6 2.00000 -100.43374 20. CR ( 2)Cl 6 1.99974 -10.40015 39(v),101(v),99(v),45(v) 21. CR ( 3)Cl 6 1.99994 -7.26495 22. CR ( 4)Cl 6 1.99998 -7.25713 23. CR ( 5)Cl 6 1.99997 -7.26049 24. LP ( 1) F 2 1.98361 -1.10142 100(v),43(v),99(v),46(v) 25. LP ( 2) F 2 1.95637 -0.44284 42(v),101(v),102(v),39(v) 26. LP ( 3) F 2 1.94735 -0.44329 99(v),41(v),101(v),102(v) 27. LP ( 1) F 3 1.98739 -1.09975 44(v),40(v),101(v),102(v) 98(v),100(v) 28. LP ( 2) F 3 1.96398 -0.46767 98(v),100(v),41(v) 29. LP ( 3) F 3 1.91440 -0.46979 39(v),101(v),102(v),45(v) 30. LP ( 1) F 4 1.98361 -1.10142 98(v),43(v),99(v),46(v) 31. LP ( 2) F 4 1.95637 -0.44284 42(v),101(v),102(v),39(v) 32. LP ( 3) F 4 1.94735 -0.44329 99(v),41(v),101(v),102(v) 33. LP ( 1)Cl 5 1.98972 -0.96005 102(v),39(v),45(v),99(v) 98(v),100(v) 34. LP ( 2)Cl 5 1.96983 -0.36164 98(v),100(v),42(v) 35. LP ( 3)Cl 5 1.91447 -0.36480 99(v),102(v),40(v),39(v) 36. LP ( 1)Cl 6 1.98972 -0.96005 101(v),39(v),45(v),99(v) 98(v),100(v) 37. LP ( 2)Cl 6 1.96983 -0.36164 98(v),100(v),42(v) 38. LP ( 3)Cl 6 1.91447 -0.36480 99(v),101(v),40(v),39(v) 39. RY*( 1) P 1 0.04541 0.39432 40. RY*( 2) P 1 0.04093 0.51542 41. RY*( 3) P 1 0.01995 0.59474 42. RY*( 4) P 1 0.01988 0.57655 43. RY*( 5) P 1 0.01488 0.33696 44. RY*( 6) P 1 0.00625 0.41732 45. RY*( 7) P 1 0.00409 0.48727 46. RY*( 8) P 1 0.00189 0.52996 47. RY*( 9) P 1 0.00001 3.17914 48. RY*( 1) F 2 0.00143 1.67229 49. RY*( 2) F 2 0.00034 2.21621 50. RY*( 3) F 2 0.00022 2.00091 51. RY*( 4) F 2 0.00015 1.43659 52. RY*( 5) F 2 0.00006 1.71992 53. RY*( 6) F 2 0.00004 2.43548 54. RY*( 7) F 2 0.00001 2.89017 55. RY*( 8) F 2 0.00001 1.90076 56. RY*( 9) F 2 0.00001 1.88524 57. RY*( 10) F 2 0.00001 1.74715 58. RY*( 1) F 3 0.00070 1.87147 59. RY*( 2) F 3 0.00031 1.45713 60. RY*( 3) F 3 0.00017 2.47845 61. RY*( 4) F 3 0.00009 1.37040 62. RY*( 5) F 3 0.00003 1.77517 63. RY*( 6) F 3 0.00004 1.41198 64. RY*( 7) F 3 0.00002 1.91693 65. RY*( 8) F 3 0.00001 1.85158 66. RY*( 9) F 3 0.00000 4.10138 67. RY*( 10) F 3 0.00000 2.03148 68. RY*( 1) F 4 0.00143 1.67229 69. RY*( 2) F 4 0.00034 2.21621 70. RY*( 3) F 4 0.00022 2.00091 71. RY*( 4) F 4 0.00015 1.43659 72. RY*( 5) F 4 0.00006 1.71992 73. RY*( 6) F 4 0.00004 2.43548 74. RY*( 7) F 4 0.00001 2.89017 75. RY*( 8) F 4 0.00001 1.90076 76. RY*( 9) F 4 0.00001 1.88524 77. RY*( 10) F 4 0.00001 1.74715 78. RY*( 1)Cl 5 0.00161 0.61518 79. RY*( 2)Cl 5 0.00099 0.87820 80. RY*( 3)Cl 5 0.00030 0.46910 81. RY*( 4)Cl 5 0.00029 0.89025 82. RY*( 5)Cl 5 0.00022 0.88071 83. RY*( 6)Cl 5 0.00012 0.96376 84. RY*( 7)Cl 5 0.00007 0.48300 85. RY*( 8)Cl 5 0.00003 0.82398 86. RY*( 9)Cl 5 0.00001 0.58370 87. RY*( 10)Cl 5 0.00000 4.07913 88. RY*( 1)Cl 6 0.00161 0.61518 89. RY*( 2)Cl 6 0.00099 0.87820 90. RY*( 3)Cl 6 0.00030 0.46910 91. RY*( 4)Cl 6 0.00029 0.89025 92. RY*( 5)Cl 6 0.00022 0.88071 93. RY*( 6)Cl 6 0.00012 0.96376 94. RY*( 7)Cl 6 0.00007 0.48300 95. RY*( 8)Cl 6 0.00003 0.82398 96. RY*( 9)Cl 6 0.00001 0.58370 97. RY*( 10)Cl 6 0.00000 4.07913 98. BD*( 1) P 1 - F 2 0.16649 0.33607 100(g),43(g),99(g),101(g) 102(g),68(v),46(g),48(g) 99. BD*( 1) P 1 - F 3 0.18299 0.17133 98(g),100(g),40(g),101(g) 102(g),46(g),44(g),58(g) 100. BD*( 1) P 1 - F 4 0.16649 0.33607 98(g),43(g),99(g),101(g) 102(g),48(v),46(g),68(g) 101. BD*( 1) P 1 -Cl 5 0.15009 0.08130 102(g),98(g),100(g),39(g) 78(g),99(g),82(g),40(g) 45(g),44(g),81(g),83(g) 102. BD*( 1) P 1 -Cl 6 0.15009 0.08130 101(g),98(g),100(g),39(g) 88(g),99(g),92(g),40(g) 45(g),44(g),91(g),93(g) ------------------------------- Total Lewis 75.01731 ( 98.7070%) Valence non-Lewis 0.81615 ( 1.0739%) Rydberg non-Lewis 0.16654 ( 0.2191%) ------------------------------- 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 --- -0.5337 -0.0016 0.0013 0.0030 5.2821 5.6388 Low frequencies --- 112.5132 153.3712 325.1411 Diagonal vibrational polarizability: 26.7688218 10.6391572 12.3294648 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 A1 B1 B2 Frequencies -- 112.5132 153.3712 325.1411 Red. masses -- 28.1308 20.2922 24.6564 Frc consts -- 0.2098 0.2812 1.5358 IR Inten -- 0.0380 0.4724 3.8175 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.20 -0.04 0.00 0.00 0.00 0.36 0.00 2 9 0.00 0.00 -0.43 -0.36 0.00 0.00 0.00 0.35 0.43 3 9 0.00 0.00 -0.23 0.81 0.00 0.00 0.00 0.04 0.00 4 9 0.00 0.00 -0.43 -0.36 0.00 0.00 0.00 0.35 -0.43 5 17 0.36 0.00 0.38 -0.01 0.00 0.20 0.00 -0.36 0.00 6 17 -0.36 0.00 0.38 -0.01 0.00 -0.20 0.00 -0.36 0.00 4 5 6 A2 A1 B1 Frequencies -- 343.0527 389.1066 407.4285 Red. masses -- 22.0827 28.2809 24.2080 Frc consts -- 1.5312 2.5228 2.3676 IR Inten -- 0.0000 0.7066 10.1559 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 -0.08 -0.11 0.00 0.00 2 9 0.64 0.00 0.00 0.00 -0.08 0.45 0.55 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 -0.01 0.25 0.00 0.00 4 9 -0.64 0.00 0.00 0.00 0.08 0.45 0.55 0.00 0.00 5 17 0.00 0.31 0.00 0.50 0.00 -0.21 -0.32 0.00 0.24 6 17 0.00 -0.31 0.00 -0.50 0.00 -0.21 -0.32 0.00 -0.24 7 8 9 A1 B2 B1 Frequencies -- 473.9393 486.3308 641.2935 Red. masses -- 23.0693 19.5873 30.5308 Frc consts -- 3.0530 2.7295 7.3978 IR Inten -- 47.8222 11.8320 375.6604 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.46 0.00 -0.22 0.00 0.88 0.00 0.00 2 9 0.00 -0.12 -0.38 0.00 -0.24 0.35 -0.16 0.00 0.00 3 9 0.00 0.00 0.61 0.00 0.77 0.00 -0.18 0.00 0.00 4 9 0.00 0.12 -0.38 0.00 -0.24 -0.35 -0.16 0.00 0.00 5 17 0.14 0.00 -0.16 0.00 0.02 0.00 -0.25 0.00 0.09 6 17 -0.14 0.00 -0.16 0.00 0.02 0.00 -0.25 0.00 -0.09 10 11 12 A1 A1 B2 Frequencies -- 676.8459 913.6039 951.8231 Red. masses -- 19.3023 23.0801 24.2332 Frc consts -- 5.2100 11.3502 12.9352 IR Inten -- 0.0421 198.2278 280.1311 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.10 0.00 0.00 0.58 0.00 0.66 0.00 2 9 0.00 0.70 -0.02 0.00 -0.06 -0.01 0.00 -0.53 -0.01 3 9 0.00 0.00 0.03 0.00 0.00 -0.81 0.00 -0.02 0.00 4 9 0.00 -0.70 -0.02 0.00 0.06 -0.01 0.00 -0.53 0.01 5 17 0.06 0.00 -0.04 0.02 0.00 -0.03 0.00 0.00 0.00 6 17 -0.06 0.00 -0.04 -0.02 0.00 -0.03 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 -- 731.476631150.620551178.33638 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11841 0.07528 0.07351 Rotational constants (GHZ): 2.46726 1.56849 1.53160 Zero-point vibrational energy 35137.0 (Joules/Mol) 8.39795 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 161.88 220.67 467.80 493.58 559.84 (Kelvin) 586.20 681.89 699.72 922.68 973.83 1314.47 1369.46 Zero-point correction= 0.013383 (Hartree/Particle) Thermal correction to Energy= 0.019780 Thermal correction to Enthalpy= 0.020724 Thermal correction to Gibbs Free Energy= -0.017642 Sum of electronic and zero-point Energies= -1561.339488 Sum of electronic and thermal Energies= -1561.333091 Sum of electronic and thermal Enthalpies= -1561.332146 Sum of electronic and thermal Free Energies= -1561.370512 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.412 21.285 80.748 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.080 Rotational 0.889 2.981 27.008 Vibrational 10.635 15.323 12.661 Vibration 1 0.607 1.939 3.225 Vibration 2 0.619 1.899 2.630 Vibration 3 0.709 1.625 1.284 Vibration 4 0.722 1.589 1.198 Vibration 5 0.757 1.493 1.004 Vibration 6 0.772 1.454 0.936 Vibration 7 0.831 1.308 0.727 Vibration 8 0.842 1.280 0.693 Q Log10(Q) Ln(Q) Total Bot 0.130226D+09 8.114698 18.684783 Total V=0 0.186393D+15 14.270429 32.858877 Vib (Bot) 0.936752D-05 -5.028375 -11.578262 Vib (Bot) 1 0.181935D+01 0.259917 0.598481 Vib (Bot) 2 0.132078D+01 0.120830 0.278222 Vib (Bot) 3 0.576370D+00 -0.239299 -0.551006 Vib (Bot) 4 0.540225D+00 -0.267425 -0.615769 Vib (Bot) 5 0.461688D+00 -0.335651 -0.772866 Vib (Bot) 6 0.435075D+00 -0.361436 -0.832237 Vib (Bot) 7 0.354715D+00 -0.450120 -1.036440 Vib (Bot) 8 0.342022D+00 -0.465945 -1.072879 Vib (V=0) 0.134077D+02 1.127356 2.595832 Vib (V=0) 1 0.238681D+01 0.377817 0.869957 Vib (V=0) 2 0.191225D+01 0.281545 0.648282 Vib (V=0) 3 0.126302D+01 0.101411 0.233507 Vib (V=0) 4 0.123610D+01 0.092054 0.211961 Vib (V=0) 5 0.118056D+01 0.072086 0.165985 Vib (V=0) 6 0.116279D+01 0.065501 0.150822 Vib (V=0) 7 0.111304D+01 0.046512 0.107099 Vib (V=0) 8 0.110579D+01 0.043672 0.100558 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779931D+08 7.892056 18.172130 Rotational 0.178245D+06 5.251017 12.090914 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -0.000230704 2 9 -0.000002512 0.000000000 0.000013754 3 9 0.000000000 0.000000000 0.000015361 4 9 0.000002512 0.000000000 0.000013754 5 17 0.000000000 0.000101668 0.000093918 6 17 0.000000000 -0.000101668 0.000093918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230704 RMS 0.000071556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134376 RMS 0.000045631 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 --- 0.04957 0.05460 0.06249 0.13043 0.13860 Eigenvalues --- 0.14878 0.19860 0.25463 0.26853 0.32094 Eigenvalues --- 0.33008 0.39479 Angle between quadratic step and forces= 23.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049604 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.51D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04332 0.00000 0.00000 0.00007 0.00007 3.04339 R2 2.99053 0.00002 0.00000 0.00008 0.00008 2.99060 R3 3.04332 0.00000 0.00000 0.00007 0.00007 3.04339 R4 3.85894 -0.00013 0.00000 -0.00071 -0.00071 3.85823 R5 3.85894 -0.00013 0.00000 -0.00071 -0.00071 3.85823 A1 1.56040 -0.00001 0.00000 0.00000 0.00000 1.56040 A2 1.57581 0.00000 0.00000 0.00000 0.00000 1.57581 A3 1.57581 0.00000 0.00000 0.00000 0.00000 1.57581 A4 1.56040 -0.00001 0.00000 0.00000 0.00000 1.56040 A5 2.07461 -0.00004 0.00000 -0.00050 -0.00050 2.07411 A6 2.07461 -0.00004 0.00000 -0.00050 -0.00050 2.07411 A7 1.57581 0.00000 0.00000 0.00000 0.00000 1.57581 A8 1.57581 0.00000 0.00000 0.00000 0.00000 1.57581 A9 2.13396 0.00009 0.00000 0.00100 0.00100 2.13497 A10 3.12080 -0.00001 0.00000 0.00000 0.00000 3.12080 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.56169 -0.00001 0.00000 0.00000 0.00000 1.56169 D2 -1.56169 0.00001 0.00000 0.00000 0.00000 -1.56169 D3 1.57990 0.00001 0.00000 0.00000 0.00000 1.57990 D4 1.56169 -0.00001 0.00000 0.00000 0.00000 1.56169 D5 -1.56169 0.00001 0.00000 0.00000 0.00000 -1.56169 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.57990 -0.00001 0.00000 0.00000 0.00000 -1.57990 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001348 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-1.606086D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5825 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6105 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0421 -DE/DX = -0.0001 ! ! R5 R(1,6) 2.0421 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 89.4044 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.2875 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.2875 -DE/DX = 0.0 ! ! A4 A(3,1,4) 89.4044 -DE/DX = 0.0 ! ! A5 A(3,1,5) 118.8664 -DE/DX = 0.0 ! ! A6 A(3,1,6) 118.8664 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.2875 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.2875 -DE/DX = 0.0 ! ! A9 A(5,1,6) 122.2672 -DE/DX = 0.0001 ! ! A10 L(2,1,4,3,-1) 178.8088 -DE/DX = 0.0 ! ! A11 L(2,1,4,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 89.4784 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -89.4784 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 90.5216 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 89.4784 -DE/DX = 0.0 ! ! D5 D(3,1,6,4) -89.4784 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) 180.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) -90.5216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|6-31G(d,p)|Cl2F3P1|MMS4 518|07-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3 LYP/6-31G(d,p) Freq||Title Card Required||0,1|P,0.,0.,0.254237541|F,1. 6103679662,0.,0.2709775246|F,0.,0.,1.8367554483|F,-1.6103679662,0.,0.2 709775246|Cl,0.,-1.7883322092,-0.731607849|Cl,0.,1.7883322092,-0.73160 7849||Version=EM64W-G09RevD.01|State=1-A1|HF=-1561.3528706|RMSD=1.052e -009|RMSF=7.156e-005|ZeroPoint=0.013383|Thermal=0.0197801|Dipole=0.,0. ,-0.1416308|DipoleDeriv=2.5355116,0.,0.,0.,3.1162057,0.,0.,0.,2.356740 3,-0.8987987,0.,-0.1801974,0.,-0.6007176,0.,-0.0811473,0.,-0.4131277,- 0.4025147,0.,0.,0.,-0.4103302,0.,0.,0.,-0.9098134,-0.8987987,0.,0.1801 974,0.,-0.6007176,0.,0.0811473,0.,-0.4131278,-0.1676998,0.,0.,0.,-0.75 22201,-0.2442792,0.,-0.2484762,-0.3103357,-0.1676998,0.,0.,0.,-0.75222 01,0.2442792,0.,0.2484762,-0.3103357|Polar=29.6638213,0.,54.1716951,0. ,0.,34.9307792|PG=C02V [C2(P1F1),SGV(F2),SGV'(Cl2)]|NImag=0||0.6342311 5,0.,0.37966967,0.,0.,0.52819823,-0.26543241,0.,-0.00091662,0.32298041 ,0.,-0.05178095,0.,0.,0.06487806,-0.01384741,0.,-0.04940025,-0.0022558 8,0.,0.06635616,-0.05350689,0.,0.,-0.02535552,0.,0.04525781,0.09707787 ,0.,-0.05176930,0.,0.,0.01352449,0.,0.,0.02206166,0.,0.,-0.31439290,0. 02032255,0.,-0.02501508,0.,0.,0.37286591,-0.26543241,0.,0.00091662,-0. 00172120,0.,-0.00063546,-0.02535552,0.,-0.02032255,0.32298041,0.,-0.05 178095,0.,0.,0.00612101,0.,0.,0.01352449,0.,0.,0.06487806,0.01384741,0 .,-0.04940025,0.00063546,0.,0.00445692,-0.04525781,0.,-0.02501508,0.00 225588,0.,0.06635616,-0.02492972,0.,0.,-0.01523564,-0.02643423,-0.0142 5954,0.00357002,0.,0.,-0.01523564,0.02643423,0.01425954,0.04973080,0., -0.11216924,-0.04446268,-0.01514684,-0.01637130,-0.01371436,0.,0.00132 933,-0.00273395,0.01514683,-0.01637130,-0.01371436,0.,0.15000301,0.,-0 .03841731,-0.05750242,-0.00889275,-0.01534871,0.00180113,0.,-0.0091468 9,-0.00422142,0.00889275,-0.01534871,0.00180113,0.,0.07644348,0.054841 02,-0.02492972,0.,0.,-0.01523564,0.02643423,-0.01425954,0.00357002,0., 0.,-0.01523564,-0.02643423,0.01425954,0.00210018,0.,0.,0.04973080,0.,- 0.11216924,0.04446268,0.01514683,-0.01637130,0.01371436,0.,0.00132933, 0.00273395,-0.01514684,-0.01637130,0.01371436,0.,-0.00642050,0.0018181 3,0.,0.15000301,0.,0.03841731,-0.05750242,-0.00889275,0.01534871,0.001 80113,0.,0.00914689,-0.00422142,0.00889275,0.01534871,0.00180113,0.,-0 .00181813,0.00328057,0.,-0.07644348,0.05484102||0.,0.,0.00023070,0.000 00251,0.,-0.00001375,0.,0.,-0.00001536,-0.00000251,0.,-0.00001375,0.,- 0.00010167,-0.00009392,0.,0.00010167,-0.00009392|||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 16:11:35 2019.