Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 20332. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 10-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pes116\1styearlab\pesmith_ClF3_T_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- ClF3 T optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.002 -0.2659 0. F -0.00779 1.03406 0. F -1.29799 -0.2698 0. F 1.302 -0.26201 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.74 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.26 estimate D2E/DX2 ! ! A3 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.002003 -0.265902 0.000000 2 9 0 -0.007791 1.034062 0.000000 3 9 0 -1.297991 -0.269797 0.000000 4 9 0 1.301998 -0.262006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.300000 0.000000 3 F 1.300000 1.834302 0.000000 4 F 1.300000 1.842644 2.600000 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.265906 0.001207 0.000000 2 9 0 -1.034080 -0.004693 0.000000 3 9 0 0.265906 -1.298793 0.000000 4 9 0 0.265906 1.301207 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8393688 7.8700504 5.6347927 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 249.9557076632 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 4.35D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -758.971412563 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.9989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.75367 -24.76611 -24.70360 -24.70234 -9.65228 Alpha occ. eigenvalues -- -7.42379 -7.41335 -7.39340 -1.55580 -1.38209 Alpha occ. eigenvalues -- -1.31561 -0.80221 -0.68287 -0.67834 -0.67107 Alpha occ. eigenvalues -- -0.60104 -0.51533 -0.49534 -0.49493 -0.41863 Alpha occ. eigenvalues -- -0.28828 -0.19191 Alpha virt. eigenvalues -- 0.09153 0.28633 0.33391 0.35757 0.43422 Alpha virt. eigenvalues -- 0.58726 0.73381 0.74642 0.77173 0.89231 Alpha virt. eigenvalues -- 0.97137 1.08606 1.15225 1.16885 1.19128 Alpha virt. eigenvalues -- 1.19766 1.31727 1.32825 1.37678 1.39805 Alpha virt. eigenvalues -- 1.46298 1.60245 1.65763 1.68085 1.83544 Alpha virt. eigenvalues -- 1.84146 1.90152 1.90948 1.92113 1.95391 Alpha virt. eigenvalues -- 2.11828 2.35722 2.40453 2.40846 2.58349 Alpha virt. eigenvalues -- 3.02019 3.27676 3.31290 4.10834 4.35776 Alpha virt. eigenvalues -- 4.57276 5.37465 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.75367 -24.76611 -24.70360 -24.70234 -9.65228 1 1 Cl 1S 0.99601 0.00002 0.00001 0.00001 -0.28461 2 2S 0.01526 -0.00005 -0.00007 -0.00007 1.02274 3 2PX -0.00011 0.00002 -0.00002 -0.00002 -0.02105 4 2PY 0.00000 0.00000 -0.00004 0.00004 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02107 0.00085 0.00080 0.00081 0.07177 7 3PX -0.00014 -0.00106 0.00018 0.00019 -0.00509 8 3PY 0.00000 0.00000 0.00115 -0.00114 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00172 -0.00143 -0.00124 -0.00125 -0.00683 11 4PX 0.00001 0.00089 0.00011 0.00011 -0.00024 12 4PY 0.00000 0.00000 -0.00157 0.00156 0.00002 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00785 0.00029 -0.00035 -0.00036 -0.01304 15 5YY 0.00833 -0.00054 0.00000 0.00001 -0.00996 16 5ZZ 0.00770 -0.00019 -0.00023 -0.00023 -0.01673 17 5XY 0.00000 0.00000 0.00002 -0.00002 0.00001 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00004 0.99285 0.00017 0.00018 -0.00019 21 2S 0.00010 0.01994 -0.00035 -0.00036 0.00066 22 2PX -0.00013 0.00123 -0.00010 -0.00010 0.00032 23 2PY 0.00000 0.00001 -0.00011 0.00011 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00033 0.01570 0.00100 0.00102 -0.00393 26 3PX -0.00008 -0.00095 0.00031 0.00032 -0.00386 27 3PY 0.00000 0.00000 0.00014 -0.00014 -0.00002 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00014 -0.00886 -0.00006 -0.00005 -0.00078 30 4YY 0.00019 -0.00826 -0.00022 -0.00022 0.00045 31 4ZZ 0.00016 -0.00814 -0.00027 -0.00028 0.00020 32 4XY 0.00000 0.00000 0.00006 -0.00007 -0.00001 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00006 -0.00027 -0.00336 0.99274 -0.00020 36 2S 0.00022 -0.00042 0.00026 0.01945 0.00040 37 2PX 0.00000 0.00010 0.00000 -0.00013 0.00005 38 2PY -0.00015 -0.00010 0.00000 0.00098 0.00014 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00074 0.00114 -0.00130 0.01744 -0.00296 41 3PX 0.00000 -0.00008 -0.00001 0.00011 0.00005 42 3PY -0.00034 0.00042 0.00026 -0.00052 -0.00369 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00027 -0.00024 0.00026 -0.00863 0.00027 45 4YY -0.00024 -0.00002 0.00054 -0.00911 -0.00113 46 4ZZ 0.00027 -0.00032 0.00028 -0.00857 0.00015 47 4XY 0.00000 -0.00009 0.00001 0.00003 0.00018 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00006 -0.00027 0.99274 0.00351 -0.00020 51 2S 0.00022 -0.00041 0.01944 0.00039 0.00042 52 2PX 0.00000 0.00009 -0.00013 0.00000 0.00005 53 2PY 0.00015 0.00010 -0.00098 0.00000 -0.00014 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00073 0.00113 0.01748 -0.00118 -0.00304 56 3PX 0.00000 -0.00008 0.00010 -0.00001 0.00006 57 3PY 0.00034 -0.00041 0.00052 -0.00025 0.00370 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00027 -0.00024 -0.00864 0.00020 0.00029 60 4YY -0.00024 -0.00003 -0.00912 0.00048 -0.00111 61 4ZZ 0.00027 -0.00031 -0.00858 0.00022 0.00017 62 4XY 0.00000 0.00008 -0.00003 -0.00001 -0.00018 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.42379 -7.41335 -7.39340 -1.55580 -1.38209 1 1 Cl 1S -0.00001 -0.00650 0.00000 0.04792 0.00033 2 2S 0.00005 0.02375 0.00000 -0.21566 -0.00147 3 2PX 0.00182 0.98962 0.00000 0.07750 -0.00071 4 2PY 0.98903 -0.00183 0.00000 0.00061 -0.15114 5 2PZ 0.00000 0.00000 0.99152 0.00000 0.00000 6 3S 0.00000 -0.00336 0.00000 0.38117 0.00273 7 3PX 0.00009 0.03506 0.00000 -0.15433 0.00150 8 3PY 0.03872 -0.00005 0.00000 -0.00123 0.29581 9 3PZ 0.00000 0.00000 0.02703 0.00000 0.00000 10 4S 0.00000 -0.00411 0.00000 0.01676 0.00029 11 4PX -0.00001 -0.00419 0.00000 0.01294 -0.00008 12 4PY 0.00070 -0.00002 0.00000 0.00011 -0.01215 13 4PZ 0.00000 0.00000 -0.00614 0.00000 0.00000 14 5XX -0.00003 -0.00617 0.00000 0.02263 -0.00119 15 5YY 0.00001 0.00451 0.00000 0.03657 0.00155 16 5ZZ 0.00000 0.00241 0.00000 -0.05949 -0.00034 17 5XY -0.00264 -0.00002 0.00000 0.00046 -0.01907 18 5XZ 0.00000 0.00000 -0.00224 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.00022 0.00000 -0.13961 0.00148 21 2S 0.00001 -0.00282 0.00000 0.31622 -0.00336 22 2PX 0.00000 -0.00057 0.00000 0.14106 -0.00116 23 2PY -0.00014 0.00000 0.00000 0.00046 0.03993 24 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 25 3S 0.00002 0.01275 0.00000 0.21371 -0.00253 26 3PX 0.00004 0.00845 0.00000 0.04148 -0.00017 27 3PY -0.00101 0.00005 0.00000 0.00010 0.01231 28 3PZ 0.00000 0.00000 -0.00080 0.00000 0.00000 29 4XX 0.00003 0.00048 0.00000 0.03443 -0.00010 30 4YY -0.00002 -0.00174 0.00000 0.00768 -0.00014 31 4ZZ 0.00001 -0.00159 0.00000 0.00492 -0.00006 32 4XY -0.00126 0.00002 0.00000 0.00012 -0.00083 33 4XZ 0.00000 0.00000 -0.00110 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 35 3 F 1S -0.00003 0.00007 0.00000 -0.07916 0.14365 36 2S -0.00414 0.00044 0.00000 0.17852 -0.33427 37 2PX -0.00010 -0.00011 0.00000 -0.01542 0.00753 38 2PY -0.00110 -0.00013 0.00000 0.08230 -0.11856 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.01667 -0.00138 0.00000 0.11327 -0.22998 41 3PX -0.00006 -0.00036 0.00000 -0.00465 0.00695 42 3PY 0.00698 -0.00164 0.00000 0.01934 -0.03401 43 3PZ 0.00000 0.00000 -0.00036 0.00000 0.00000 44 4XX -0.00256 0.00030 0.00000 0.00520 -0.01282 45 4YY -0.00204 -0.00075 0.00000 0.01413 -0.03896 46 4ZZ -0.00229 0.00065 0.00000 0.00390 -0.00968 47 4XY -0.00035 -0.00079 0.00000 -0.00023 0.00228 48 4XZ 0.00000 0.00000 0.00007 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00062 0.00000 0.00000 50 4 F 1S 0.00003 0.00006 0.00000 -0.07855 -0.14684 51 2S 0.00415 0.00038 0.00000 0.17728 0.34175 52 2PX 0.00010 -0.00011 0.00000 -0.01516 -0.00730 53 2PY -0.00111 0.00014 0.00000 -0.08168 -0.12093 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.01670 -0.00119 0.00000 0.11244 0.23523 56 3PX 0.00007 -0.00038 0.00000 -0.00457 -0.00689 57 3PY 0.00700 0.00158 0.00000 -0.01929 -0.03444 58 3PZ 0.00000 0.00000 -0.00036 0.00000 0.00000 59 4XX 0.00256 0.00027 0.00000 0.00515 0.01309 60 4YY 0.00205 -0.00079 0.00000 0.01407 0.03929 61 4ZZ 0.00230 0.00061 0.00000 0.00394 0.00995 62 4XY -0.00035 0.00079 0.00000 0.00022 0.00232 63 4XZ 0.00000 0.00000 0.00007 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00062 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -1.31561 -0.80221 -0.68287 -0.67834 -0.67107 1 1 Cl 1S -0.01568 0.05430 0.00043 0.00000 0.01896 2 2S 0.06875 -0.23694 -0.00201 0.00000 -0.08549 3 2PX 0.08135 0.02492 -0.00429 0.00000 -0.16670 4 2PY -0.00165 -0.00025 -0.14422 0.00000 0.00361 5 2PZ 0.00000 0.00000 0.00000 -0.18079 0.00000 6 3S -0.13154 0.54718 0.00402 0.00000 0.18394 7 3PX -0.16500 -0.06840 0.01068 0.00000 0.41384 8 3PY 0.00320 0.00060 0.35861 0.00000 -0.00898 9 3PZ 0.00000 0.00000 0.00000 0.44050 0.00000 10 4S -0.01596 0.09341 0.00315 0.00000 0.10967 11 4PX 0.00503 0.02485 0.00051 0.00000 0.03680 12 4PY -0.00008 0.00000 -0.03826 0.00000 0.00081 13 4PZ 0.00000 0.00000 0.00000 0.09945 0.00000 14 5XX 0.09905 0.00675 -0.00213 0.00000 -0.08109 15 5YY -0.12771 -0.02106 0.00150 0.00000 0.06077 16 5ZZ 0.01467 -0.01763 0.00023 0.00000 0.00848 17 5XY 0.00016 -0.00015 -0.07422 0.00000 0.00206 18 5XZ 0.00000 0.00000 0.00000 -0.06253 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00021 0.00000 20 2 F 1S -0.15241 0.09141 -0.00219 0.00000 -0.06959 21 2S 0.35288 -0.19724 0.00431 0.00000 0.13724 22 2PX 0.09206 0.27205 -0.01347 0.00000 -0.39636 23 2PY 0.00136 0.00231 0.27421 0.00000 -0.01018 24 2PZ 0.00000 0.00000 0.00000 0.37365 0.00000 25 3S 0.28459 -0.30382 0.00873 0.00000 0.28164 26 3PX 0.02928 0.13189 -0.00657 0.00000 -0.19050 27 3PY 0.00044 0.00129 0.17634 0.00000 -0.00633 28 3PZ 0.00000 0.00000 0.00000 0.23966 0.00000 29 4XX 0.02453 0.02129 -0.00076 0.00000 -0.01785 30 4YY 0.01012 -0.00749 0.00010 0.00000 -0.00435 31 4ZZ 0.00908 -0.00287 0.00000 0.00000 0.00120 32 4XY 0.00009 0.00025 0.02407 0.00000 -0.00081 33 4XZ 0.00000 0.00000 0.00000 0.03573 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 35 3 F 1S 0.11747 0.08630 -0.07291 0.00000 0.03895 36 2S -0.26948 -0.18401 0.16129 0.00000 -0.07222 37 2PX -0.01631 0.00730 0.10773 0.00000 0.16733 38 2PY -0.07958 0.18712 -0.30276 0.00000 0.16745 39 2PZ 0.00000 0.00000 0.00000 0.22098 0.00000 40 3S -0.20847 -0.28480 0.24298 0.00000 -0.16753 41 3PX -0.00151 0.00774 0.07114 0.00000 0.10041 42 3PY -0.01729 0.09292 -0.14962 0.00000 0.07680 43 3PZ 0.00000 0.00000 0.00000 0.13431 0.00000 44 4XX -0.00883 -0.00390 0.00304 0.00000 0.00281 45 4YY -0.00936 0.01767 -0.01467 0.00000 0.00794 46 4ZZ -0.00813 -0.00099 0.00670 0.00000 0.00415 47 4XY 0.00293 0.00109 0.00918 0.00000 0.01531 48 4XZ 0.00000 0.00000 0.00000 -0.00461 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.02261 0.00000 50 4 F 1S 0.11383 0.08668 0.07438 0.00000 0.03507 51 2S -0.26098 -0.18493 -0.16399 0.00000 -0.06368 52 2PX -0.01618 0.00644 -0.09874 0.00000 0.17515 53 2PY 0.07673 -0.18848 -0.31070 0.00000 -0.15167 54 2PZ 0.00000 0.00000 0.00000 0.22088 0.00000 55 3S -0.20235 -0.28591 -0.24966 0.00000 -0.15455 56 3PX -0.00161 0.00714 -0.06590 0.00000 0.10571 57 3PY 0.01630 -0.09357 -0.15330 0.00000 -0.06891 58 3PZ 0.00000 0.00000 0.00000 0.13423 0.00000 59 4XX -0.00854 -0.00390 -0.00294 0.00000 0.00294 60 4YY -0.00830 0.01770 0.01498 0.00000 0.00718 61 4ZZ -0.00783 -0.00102 -0.00655 0.00000 0.00448 62 4XY -0.00288 -0.00102 0.00833 0.00000 -0.01592 63 4XZ 0.00000 0.00000 0.00000 -0.00457 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.02259 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.60104 -0.51533 -0.49534 -0.49493 -0.41863 1 1 Cl 1S 0.00010 0.00000 0.00553 0.00000 -0.00016 2 2S -0.00048 0.00000 -0.02865 0.00000 0.00082 3 2PX -0.00047 0.00000 -0.02333 0.00000 0.00060 4 2PY 0.08079 0.00000 -0.00008 0.00000 0.01114 5 2PZ 0.00000 -0.00157 0.00000 0.05507 0.00000 6 3S 0.00082 0.00000 0.05351 0.00000 -0.00162 7 3PX 0.00118 0.00000 0.06121 0.00000 -0.00166 8 3PY -0.19070 0.00000 0.00023 0.00000 -0.01922 9 3PZ 0.00000 0.00396 0.00000 -0.13974 0.00000 10 4S 0.00127 0.00000 0.06788 0.00000 -0.00223 11 4PX 0.00003 0.00000 0.10909 0.00000 -0.00217 12 4PY 0.03017 0.00000 0.00078 0.00000 0.08914 13 4PZ 0.00000 0.00163 0.00000 -0.05684 0.00000 14 5XX 0.00029 0.00000 0.09634 0.00000 -0.00135 15 5YY -0.00062 0.00000 -0.14205 0.00000 0.00236 16 5ZZ 0.00010 0.00000 0.01149 0.00000 -0.00035 17 5XY -0.10461 0.00000 0.00137 0.00000 0.04001 18 5XZ 0.00000 0.00163 0.00000 -0.06237 0.00000 19 5YZ 0.00000 0.12317 0.00000 0.00327 0.00000 20 2 F 1S -0.00027 0.00000 -0.00932 0.00000 0.00045 21 2S 0.00048 0.00000 0.03462 0.00000 -0.00135 22 2PX -0.00283 0.00000 0.27050 0.00000 -0.00612 23 2PY 0.36606 0.00000 0.00713 0.00000 0.49954 24 2PZ 0.00000 -0.01378 0.00000 0.50685 0.00000 25 3S 0.00099 0.00000 0.04682 0.00000 -0.00181 26 3PX -0.00176 0.00000 0.17899 0.00000 -0.00442 27 3PY 0.25888 0.00000 0.00445 0.00000 0.33830 28 3PZ 0.00000 -0.00985 0.00000 0.36285 0.00000 29 4XX -0.00031 0.00000 0.02404 0.00000 -0.00073 30 4YY 0.00016 0.00000 -0.01221 0.00000 0.00048 31 4ZZ -0.00006 0.00000 0.00108 0.00000 -0.00008 32 4XY 0.03063 0.00000 0.00063 0.00000 0.02822 33 4XZ 0.00000 -0.00100 0.00000 0.03373 0.00000 34 4YZ 0.00000 0.00996 0.00000 0.00051 0.00000 35 3 F 1S 0.02028 0.00000 -0.00850 0.00000 -0.00903 36 2S -0.03262 0.00000 0.00844 0.00000 0.01565 37 2PX 0.26926 0.00000 0.35897 0.00000 -0.36910 38 2PY 0.22292 0.00000 -0.22075 0.00000 0.08676 39 2PZ 0.00000 -0.44407 0.00000 -0.32306 0.00000 40 3S -0.08811 0.00000 0.03904 0.00000 0.07429 41 3PX 0.18555 0.00000 0.24943 0.00000 -0.26256 42 3PY 0.12650 0.00000 -0.12730 0.00000 0.07087 43 3PZ 0.00000 -0.31762 0.00000 -0.21847 0.00000 44 4XX -0.00538 0.00000 -0.00278 0.00000 -0.00864 45 4YY 0.02456 0.00000 -0.00048 0.00000 0.00955 46 4ZZ 0.00082 0.00000 -0.00006 0.00000 -0.00331 47 4XY 0.01850 0.00000 0.03150 0.00000 -0.02079 48 4XZ 0.00000 0.00381 0.00000 -0.00274 0.00000 49 4YZ 0.00000 -0.02904 0.00000 -0.02475 0.00000 50 4 F 1S -0.02042 0.00000 -0.00820 0.00000 0.00872 51 2S 0.03278 0.00000 0.00802 0.00000 -0.01465 52 2PX -0.26599 0.00000 0.37067 0.00000 0.35913 53 2PY 0.22429 0.00000 0.22061 0.00000 0.07938 54 2PZ 0.00000 0.46174 0.00000 -0.29755 0.00000 55 3S 0.08868 0.00000 0.03719 0.00000 -0.07295 56 3PX -0.18358 0.00000 0.25749 0.00000 0.25535 57 3PY 0.12708 0.00000 0.12740 0.00000 0.06615 58 3PZ 0.00000 0.32934 0.00000 -0.20003 0.00000 59 4XX 0.00529 0.00000 -0.00263 0.00000 0.00860 60 4YY -0.02453 0.00000 -0.00041 0.00000 -0.00952 61 4ZZ -0.00091 0.00000 0.00004 0.00000 0.00328 62 4XY 0.01815 0.00000 -0.03219 0.00000 -0.01999 63 4XZ 0.00000 -0.00366 0.00000 -0.00290 0.00000 64 4YZ 0.00000 -0.03035 0.00000 0.02307 0.00000 21 22 23 24 25 O O V V V Eigenvalues -- -0.28828 -0.19191 0.09153 0.28633 0.33391 1 1 Cl 1S 0.03793 0.00000 -0.01838 -0.00026 -0.07560 2 2S -0.18392 0.00000 0.11235 0.00063 0.12485 3 2PX -0.11971 0.00000 -0.16285 0.00018 0.02337 4 2PY -0.00017 0.00000 0.00034 -0.07288 0.00073 5 2PZ 0.00000 -0.25673 0.00000 0.00000 0.00000 6 3S 0.36343 0.00000 -0.11471 -0.00473 -1.52256 7 3PX 0.31203 0.00000 0.50530 -0.00082 -0.12623 8 3PY 0.00051 0.00000 -0.00122 0.24714 -0.00260 9 3PZ 0.00000 0.73485 0.00000 0.00000 0.00000 10 4S 0.73521 0.00000 -1.23039 0.00465 2.16835 11 4PX 0.06851 0.00000 1.14384 0.00231 0.00513 12 4PY 0.00036 0.00000 0.00161 2.23827 -0.00772 13 4PZ 0.00000 0.36652 0.00000 0.00000 0.00000 14 5XX 0.05652 0.00000 0.16283 0.00025 -0.05334 15 5YY -0.20683 0.00000 0.01814 0.00073 0.11419 16 5ZZ 0.11106 0.00000 -0.18526 -0.00069 -0.11383 17 5XY -0.00003 0.00000 0.00090 0.04457 0.00052 18 5XZ 0.00000 0.01443 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00024 0.00000 0.00000 0.00000 20 2 F 1S 0.01931 0.00000 -0.09060 -0.00018 0.00784 21 2S -0.03148 0.00000 0.02958 -0.00034 0.01567 22 2PX -0.09283 0.00000 0.22707 0.00081 0.18590 23 2PY 0.00014 0.00000 0.00292 -0.13721 0.00152 24 2PZ 0.00000 -0.24069 0.00000 0.00000 0.00000 25 3S -0.16685 0.00000 1.27336 0.00502 -0.38327 26 3PX -0.10002 0.00000 0.38928 0.00114 -0.00848 27 3PY -0.00024 0.00000 0.00428 -0.27859 0.00060 28 3PZ 0.00000 -0.22076 0.00000 0.00000 0.00000 29 4XX -0.01071 0.00000 -0.07494 -0.00056 -0.04592 30 4YY 0.00871 0.00000 -0.05575 -0.00025 0.02373 31 4ZZ 0.01315 0.00000 -0.09895 -0.00026 0.02576 32 4XY -0.00011 0.00000 -0.00004 -0.01877 -0.00063 33 4XZ 0.00000 0.00559 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00014 0.00000 0.00000 0.00000 35 3 F 1S 0.03039 0.00000 -0.02654 -0.09218 0.01391 36 2S -0.06598 0.00000 -0.00237 0.04578 0.03862 37 2PX -0.23616 0.00000 -0.16063 0.06105 -0.00394 38 2PY -0.28752 0.00000 0.06762 0.04306 0.19372 39 2PZ 0.00000 -0.32003 0.00000 0.00000 0.00000 40 3S -0.22247 0.00000 0.40415 1.42210 -0.48120 41 3PX -0.18197 0.00000 -0.23175 0.03383 -0.00513 42 3PY -0.20872 0.00000 0.14717 0.32900 -0.07537 43 3PZ 0.00000 -0.27647 0.00000 0.00000 0.00000 44 4XX 0.00690 0.00000 -0.00711 -0.06915 0.04342 45 4YY 0.01278 0.00000 -0.02080 -0.03266 -0.06385 46 4ZZ 0.00837 0.00000 -0.04387 -0.08186 0.04561 47 4XY -0.00422 0.00000 0.00177 -0.00923 -0.00115 48 4XZ 0.00000 0.00525 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00068 0.00000 0.00000 0.00000 50 4 F 1S 0.03056 0.00000 -0.02678 0.09237 0.01320 51 2S -0.06635 0.00000 -0.00149 -0.04652 0.04007 52 2PX -0.23419 0.00000 -0.16225 -0.06009 -0.00366 53 2PY 0.28815 0.00000 -0.06910 0.04182 -0.19510 54 2PZ 0.00000 -0.32038 0.00000 0.00000 0.00000 55 3S -0.22367 0.00000 0.40436 -1.42400 -0.47219 56 3PX -0.18025 0.00000 -0.23406 -0.03325 -0.00474 57 3PY 0.20938 0.00000 -0.14922 0.33004 0.07261 58 3PZ 0.00000 -0.27642 0.00000 0.00000 0.00000 59 4XX 0.00693 0.00000 -0.00698 0.06948 0.04327 60 4YY 0.01273 0.00000 -0.02043 0.03172 -0.06387 61 4ZZ 0.00840 0.00000 -0.04391 0.08185 0.04551 62 4XY 0.00407 0.00000 -0.00167 -0.00919 0.00098 63 4XZ 0.00000 0.00517 0.00000 0.00000 0.00000 64 4YZ 0.00000 -0.00078 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.35757 0.43422 0.58726 0.73381 0.74642 1 1 Cl 1S 0.00000 0.01425 -0.00020 0.00000 0.00000 2 2S 0.00000 -0.03321 0.00035 0.00000 0.00000 3 2PX 0.00000 0.29523 -0.00143 0.00000 0.00000 4 2PY 0.00000 -0.00153 -0.36850 0.00000 0.00000 5 2PZ 0.24655 0.00000 0.00000 -0.05563 -0.00061 6 3S 0.00000 0.27944 -0.00417 0.00000 0.00000 7 3PX 0.00000 -1.10608 0.00561 0.00000 0.00000 8 3PY 0.00000 0.00568 1.39284 0.00000 0.00000 9 3PZ -0.98518 0.00000 0.00000 0.23466 0.00268 10 4S 0.00000 -0.31280 0.00034 0.00000 0.00000 11 4PX 0.00000 1.42523 -0.00464 0.00000 0.00000 12 4PY 0.00000 -0.00241 -0.66197 0.00000 0.00000 13 4PZ 1.37914 0.00000 0.00000 -0.19702 -0.00272 14 5XX 0.00000 -0.17947 0.00381 0.00000 0.00000 15 5YY 0.00000 0.01237 -0.00048 0.00000 0.00000 16 5ZZ 0.00000 0.11426 -0.00318 0.00000 0.00000 17 5XY 0.00000 -0.00302 -0.21972 0.00000 0.00000 18 5XZ 0.12716 0.00000 0.00000 0.82843 0.00725 19 5YZ 0.00020 0.00000 0.00000 -0.00749 0.78447 20 2 F 1S 0.00000 -0.00376 -0.00021 0.00000 0.00000 21 2S 0.00000 -0.16193 -0.00185 0.00000 0.00000 22 2PX 0.00000 -0.35306 0.00266 0.00000 0.00000 23 2PY 0.00000 -0.00211 -0.06993 0.00000 0.00000 24 2PZ 0.00326 0.00000 0.00000 0.41014 0.00496 25 3S 0.00000 0.67081 0.00327 0.00000 0.00000 26 3PX 0.00000 -0.09842 0.00240 0.00000 0.00000 27 3PY 0.00000 0.00016 -0.04256 0.00000 0.00000 28 3PZ -0.11430 0.00000 0.00000 -0.11232 -0.00084 29 4XX 0.00000 0.03184 -0.00321 0.00000 0.00000 30 4YY 0.00000 -0.07374 0.00121 0.00000 0.00000 31 4ZZ 0.00000 -0.08280 -0.00121 0.00000 0.00000 32 4XY 0.00000 0.00150 0.12280 0.00000 0.00000 33 4XZ -0.06426 0.00000 0.00000 -0.16165 -0.00274 34 4YZ -0.00020 0.00000 0.00000 -0.00207 0.10920 35 3 F 1S 0.00000 0.00381 -0.03200 0.00000 0.00000 36 2S 0.00000 -0.01868 0.26845 0.00000 0.00000 37 2PX 0.00000 -0.03113 -0.05328 0.00000 0.00000 38 2PY 0.00000 -0.03641 0.36150 0.00000 0.00000 39 2PZ -0.05164 0.00000 0.00000 0.02795 0.33895 40 3S 0.00000 0.03824 -0.18911 0.00000 0.00000 41 3PX 0.00000 -0.10253 -0.03189 0.00000 0.00000 42 3PY 0.00000 -0.02827 0.33729 0.00000 0.00000 43 3PZ -0.13316 0.00000 0.00000 -0.01166 -0.05911 44 4XX 0.00000 -0.00856 0.09031 0.00000 0.00000 45 4YY 0.00000 0.00321 0.00658 0.00000 0.00000 46 4ZZ 0.00000 0.00298 0.08885 0.00000 0.00000 47 4XY 0.00000 -0.06369 0.03317 0.00000 0.00000 48 4XZ 0.01243 0.00000 0.00000 0.09555 0.01394 49 4YZ -0.04740 0.00000 0.00000 0.01026 -0.15513 50 4 F 1S 0.00000 0.00403 0.03176 0.00000 0.00000 51 2S 0.00000 -0.02198 -0.27068 0.00000 0.00000 52 2PX 0.00000 -0.02940 0.05514 0.00000 0.00000 53 2PY 0.00000 0.04024 0.36077 0.00000 0.00000 54 2PZ -0.05205 0.00000 0.00000 0.03495 -0.33790 55 3S 0.00000 0.04177 0.19472 0.00000 0.00000 56 3PX 0.00000 -0.10210 0.03119 0.00000 0.00000 57 3PY 0.00000 0.03054 0.33495 0.00000 0.00000 58 3PZ -0.13322 0.00000 0.00000 -0.01351 0.05912 59 4XX 0.00000 -0.00945 -0.09033 0.00000 0.00000 60 4YY 0.00000 0.00256 -0.00776 0.00000 0.00000 61 4ZZ 0.00000 0.00169 -0.09072 0.00000 0.00000 62 4XY 0.00000 0.06470 0.03280 0.00000 0.00000 63 4XZ 0.01237 0.00000 0.00000 0.09600 -0.01199 64 4YZ 0.04733 0.00000 0.00000 -0.00738 -0.15534 31 32 33 34 35 V V V V V Eigenvalues -- 0.77173 0.89231 0.97137 1.08606 1.15225 1 1 Cl 1S -0.00003 0.02463 0.01003 0.00001 0.00004 2 2S 0.00028 0.00153 0.02807 -0.00155 0.00247 3 2PX 0.00029 0.09329 -0.06961 -0.00044 0.00079 4 2PY -0.11575 0.00047 -0.00038 -0.02690 -0.04978 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00003 0.54342 0.25869 -0.00254 0.00560 7 3PX -0.00192 -0.49039 0.39400 0.00546 -0.00964 8 3PY 0.43132 -0.00300 0.00276 0.08652 0.54127 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00518 0.12697 -0.03403 -0.00587 0.01772 11 4PX -0.00130 0.05251 -0.08862 0.00531 -0.01097 12 4PY -0.38114 -0.00185 0.00007 -0.34452 -0.34254 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00630 0.57486 -0.44441 -0.00045 -0.00043 15 5YY 0.00029 0.44287 0.73817 -0.00030 0.00412 16 5ZZ 0.00658 -0.61799 0.02573 -0.00580 0.00649 17 5XY 0.73684 0.00686 -0.00302 0.34615 0.00552 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00025 0.00489 0.00034 0.00020 -0.00025 21 2S 0.00708 -0.75882 0.59842 -0.00334 0.01038 22 2PX -0.00056 0.17318 -0.22313 -0.00692 0.01648 23 2PY 0.26172 0.00212 0.00195 -0.59342 0.13542 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.01464 0.93785 -0.79971 0.00725 -0.02317 26 3PX -0.00095 -0.83591 0.71009 0.00981 -0.02520 27 3PY 0.01727 -0.00326 -0.00048 0.69391 -0.06474 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00419 -0.34682 0.28476 0.00048 0.00478 30 4YY -0.00007 -0.25873 0.26706 0.00334 -0.00877 31 4ZZ 0.00428 -0.38398 0.23518 -0.00269 0.00644 32 4XY -0.13483 -0.00133 -0.00005 -0.05909 -0.07635 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.00123 0.00062 -0.00801 -0.00751 0.01994 36 2S 0.03807 -0.37259 -0.59180 0.03904 0.34154 37 2PX 0.24867 0.04260 -0.00347 -0.44220 -0.10054 38 2PY 0.12774 0.11439 0.27556 0.04314 -0.57344 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.11053 0.45405 0.82941 -0.09975 -0.70628 41 3PX 0.01283 -0.02459 0.00493 0.49824 0.13286 42 3PY 0.04049 -0.48275 -0.81522 0.01116 0.87395 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.02826 -0.09621 -0.28049 -0.04977 0.23209 45 4YY -0.02381 -0.22521 -0.38132 -0.00043 0.11084 46 4ZZ 0.03481 -0.22185 -0.24002 0.02705 0.22208 47 4XY -0.14996 -0.01837 0.00675 -0.06844 -0.01727 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00155 0.00044 -0.00819 0.00745 -0.01965 51 2S -0.03061 -0.37124 -0.59333 -0.04777 -0.32201 52 2PX -0.25292 0.03857 -0.00216 0.45126 0.07728 53 2PY 0.12719 -0.11280 -0.27807 0.04858 -0.58286 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.09468 0.45523 0.83254 0.11670 0.66621 56 3PX -0.00892 -0.02385 0.00341 -0.51065 -0.10676 57 3PY 0.04231 0.47929 0.81882 0.00345 0.89276 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.02782 -0.09569 -0.28203 0.05109 -0.23504 60 4YY 0.02714 -0.22472 -0.38173 -0.00104 -0.10424 61 4ZZ -0.02953 -0.22176 -0.24092 -0.03315 -0.21080 62 4XY -0.15105 0.01611 -0.00616 -0.06427 -0.02237 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 1.16885 1.19128 1.19766 1.31727 1.32825 1 1 Cl 1S 0.00000 0.00035 0.00000 0.00000 0.00036 2 2S 0.00000 -0.08244 0.00000 0.00000 0.09539 3 2PX 0.00000 -0.00821 0.00000 0.00000 -0.01625 4 2PY 0.00000 -0.00046 0.00000 0.00000 0.00002 5 2PZ 0.00019 0.00000 -0.01038 -0.00845 0.00000 6 3S 0.00000 -0.14740 0.00000 0.00000 0.21628 7 3PX 0.00000 0.21566 0.00000 0.00000 -0.05278 8 3PY 0.00000 0.01274 0.00000 0.00000 -0.00164 9 3PZ -0.00045 0.00000 0.03048 0.01489 0.00000 10 4S 0.00000 -0.48169 0.00000 0.00000 -0.78939 11 4PX 0.00000 0.37769 0.00000 0.00000 0.91706 12 4PY 0.00000 -0.00912 0.00000 0.00000 0.00772 13 4PZ 0.00740 0.00000 -0.36491 -0.62259 0.00000 14 5XX 0.00000 0.07665 0.00000 0.00000 -0.42150 15 5YY 0.00000 -0.16711 0.00000 0.00000 0.07360 16 5ZZ 0.00000 -0.24043 0.00000 0.00000 0.62292 17 5XY 0.00000 0.00095 0.00000 0.00000 -0.00056 18 5XZ -0.00725 0.00000 0.33769 0.09347 0.00000 19 5YZ -0.38083 0.00000 -0.00770 0.00100 0.00000 20 2 F 1S 0.00000 0.01554 0.00000 0.00000 -0.05211 21 2S 0.00000 -0.39633 0.00000 0.00000 -0.28395 22 2PX 0.00000 -0.51046 0.00000 0.00000 0.57220 23 2PY 0.00000 0.01343 0.00000 0.00000 0.00437 24 2PZ 0.01887 0.00000 -0.82745 -0.05772 0.00000 25 3S 0.00000 0.72870 0.00000 0.00000 1.32267 26 3PX 0.00000 0.66569 0.00000 0.00000 -0.43233 27 3PY 0.00000 -0.00762 0.00000 0.00000 -0.00343 28 3PZ -0.02561 0.00000 1.16197 0.16500 0.00000 29 4XX 0.00000 -0.15122 0.00000 0.00000 -0.19805 30 4YY 0.00000 0.23066 0.00000 0.00000 -0.03604 31 4ZZ 0.00000 -0.21169 0.00000 0.00000 -0.29155 32 4XY 0.00000 -0.00371 0.00000 0.00000 0.00063 33 4XZ 0.00376 0.00000 -0.19512 0.00552 0.00000 34 4YZ 0.09608 0.00000 0.00080 -0.00300 0.00000 35 3 F 1S 0.00000 0.00060 0.00000 0.00000 -0.01551 36 2S 0.00000 -0.24568 0.00000 0.00000 -0.06021 37 2PX 0.00000 0.42358 0.00000 0.00000 0.38470 38 2PY 0.00000 -0.18830 0.00000 0.00000 0.10707 39 2PZ 0.57517 0.00000 0.06286 -0.64793 0.00000 40 3S 0.00000 0.48797 0.00000 0.00000 0.33295 41 3PX 0.00000 -0.48310 0.00000 0.00000 -0.64278 42 3PY 0.00000 0.35375 0.00000 0.00000 -0.10472 43 3PZ -0.77170 0.00000 -0.04392 0.91659 0.00000 44 4XX 0.00000 0.08823 0.00000 0.00000 -0.08785 45 4YY 0.00000 -0.06842 0.00000 0.00000 -0.04560 46 4ZZ 0.00000 -0.14825 0.00000 0.00000 -0.02189 47 4XY 0.00000 -0.07647 0.00000 0.00000 0.09574 48 4XZ 0.02020 0.00000 -0.05505 -0.01177 0.00000 49 4YZ 0.12867 0.00000 0.04465 -0.09999 0.00000 50 4 F 1S 0.00000 -0.00158 0.00000 0.00000 -0.01514 51 2S 0.00000 -0.26318 0.00000 0.00000 -0.05562 52 2PX 0.00000 0.41391 0.00000 0.00000 0.39463 53 2PY 0.00000 0.15090 0.00000 0.00000 -0.10350 54 2PZ -0.57780 0.00000 0.03627 -0.64839 0.00000 55 3S 0.00000 0.53427 0.00000 0.00000 0.31819 56 3PX 0.00000 -0.47874 0.00000 0.00000 -0.65626 57 3PY 0.00000 -0.30357 0.00000 0.00000 0.10021 58 3PZ 0.77392 0.00000 -0.00725 0.91717 0.00000 59 4XX 0.00000 0.07253 0.00000 0.00000 -0.08985 60 4YY 0.00000 -0.07424 0.00000 0.00000 -0.04346 61 4ZZ 0.00000 -0.16270 0.00000 0.00000 -0.01587 62 4XY 0.00000 0.07423 0.00000 0.00000 -0.09695 63 4XZ -0.01747 0.00000 -0.05392 -0.00972 0.00000 64 4YZ 0.13093 0.00000 -0.03836 0.10000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 1.37678 1.39805 1.46298 1.60245 1.65763 1 1 Cl 1S 0.00012 -0.00682 0.00612 0.00000 0.00028 2 2S 0.00020 0.04849 -0.02083 0.00000 -0.00549 3 2PX -0.00161 -0.03563 -0.07066 0.00000 0.00024 4 2PY -0.02578 -0.00009 0.00002 0.00000 -0.05555 5 2PZ 0.00000 0.00000 0.00000 -0.00064 0.00000 6 3S 0.00355 -0.06574 0.11740 0.00000 -0.00315 7 3PX 0.00700 0.15162 0.34840 0.00000 -0.00794 8 3PY 0.16576 0.00069 -0.00098 0.00000 0.23981 9 3PZ 0.00000 0.00000 0.00000 0.00274 0.00000 10 4S -0.01104 -1.95213 -0.22658 0.00000 0.06077 11 4PX 0.01790 0.24488 0.48230 0.00000 -0.03961 12 4PY -0.56520 0.00204 0.02162 0.00000 0.66685 13 4PZ 0.00000 0.00000 0.00000 -0.00379 0.00000 14 5XX -0.01614 -0.01534 -0.65024 0.00000 -0.01184 15 5YY 0.01272 -0.49433 0.60113 0.00000 0.02106 16 5ZZ 0.00395 0.58983 -0.00533 0.00000 -0.02797 17 5XY 0.00093 -0.00031 -0.00460 0.00000 -0.25579 18 5XZ 0.00000 0.00000 0.00000 -0.00137 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.11068 0.00000 20 2 F 1S -0.00200 -0.04585 -0.09213 0.00000 0.00440 21 2S -0.02021 -0.62574 -1.06818 0.00000 0.06699 22 2PX 0.00836 0.12725 0.13715 0.00000 0.01343 23 2PY -0.58951 -0.00043 0.01134 0.00000 -0.10592 24 2PZ 0.00000 0.00000 0.00000 -0.00237 0.00000 25 3S 0.05701 1.75917 2.76280 0.00000 -0.16076 26 3PX 0.00456 0.09365 0.57693 0.00000 -0.03367 27 3PY 0.99328 0.00400 -0.01707 0.00000 0.10161 28 3PZ 0.00000 0.00000 0.00000 0.00343 0.00000 29 4XX -0.01322 -0.33105 -0.70516 0.00000 0.03943 30 4YY -0.00569 -0.01226 -0.30420 0.00000 0.04265 31 4ZZ -0.00697 -0.40101 -0.25095 0.00000 -0.00623 32 4XY -0.15491 -0.00363 -0.00392 0.00000 -0.55972 33 4XZ 0.00000 0.00000 0.00000 -0.00602 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.66927 0.00000 35 3 F 1S -0.00355 -0.07207 0.04971 0.00000 -0.02634 36 2S 0.03479 -0.90115 0.33605 0.00000 -0.52169 37 2PX 0.39956 -0.24702 -0.14335 0.00000 -0.01671 38 2PY -0.08493 0.07607 -0.18216 0.00000 0.02509 39 2PZ 0.00000 0.00000 0.00000 -0.09758 0.00000 40 3S -0.18076 2.37492 -0.98596 0.00000 1.28648 41 3PX -0.62172 0.33258 0.20146 0.00000 -0.01755 42 3PY 0.19231 0.48797 -0.25716 0.00000 0.13842 43 3PZ 0.00000 0.00000 0.00000 0.10947 0.00000 44 4XX -0.14013 -0.19632 0.24633 0.00000 0.32338 45 4YY -0.02332 -0.49992 0.29030 0.00000 -0.29615 46 4ZZ 0.17383 -0.36417 -0.05006 0.00000 -0.52224 47 4XY 0.12432 -0.13316 -0.15213 0.00000 0.03925 48 4XZ 0.00000 0.00000 0.00000 0.49856 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.01545 0.00000 50 4 F 1S 0.00487 -0.07217 0.04988 0.00000 0.02916 51 2S -0.02674 -0.89777 0.34803 0.00000 0.48892 52 2PX -0.39742 -0.24655 -0.12849 0.00000 0.00982 53 2PY -0.07986 -0.07760 0.18521 0.00000 0.07044 54 2PZ 0.00000 0.00000 0.00000 0.09394 0.00000 55 3S 0.15777 2.36912 -1.01881 0.00000 -1.28150 56 3PX 0.61315 0.33017 0.17557 0.00000 0.03129 57 3PY 0.20344 -0.48589 0.25116 0.00000 0.10223 58 3PZ 0.00000 0.00000 0.00000 -0.10319 0.00000 59 4XX 0.14450 -0.19815 0.23504 0.00000 -0.35144 60 4YY 0.03299 -0.49756 0.29542 0.00000 0.29458 61 4ZZ -0.17622 -0.36274 -0.03404 0.00000 0.54366 62 4XY 0.13003 0.13305 0.14732 0.00000 0.04688 63 4XZ 0.00000 0.00000 0.00000 -0.49128 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00953 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 1.68085 1.83544 1.84146 1.90152 1.90948 1 1 Cl 1S -0.00479 0.00000 0.00676 0.00337 0.00000 2 2S 0.09598 0.00000 -0.05945 0.01996 0.00000 3 2PX 0.01111 0.00000 0.06495 -0.03795 0.00000 4 2PY -0.00326 0.00000 -0.00044 0.00025 0.00000 5 2PZ 0.00000 -0.00824 0.00000 0.00000 -0.01207 6 3S 0.05256 0.00000 0.09449 0.13547 0.00000 7 3PX 0.05478 0.00000 -0.24537 0.16030 0.00000 8 3PY 0.01440 0.00000 0.00206 -0.00108 0.00000 9 3PZ 0.00000 0.03532 0.00000 0.00000 0.05351 10 4S -0.68576 0.00000 -1.06760 -1.10380 0.00000 11 4PX 0.48240 0.00000 0.39328 0.63850 0.00000 12 4PY 0.04100 0.00000 0.00057 -0.01411 0.00000 13 4PZ 0.00000 -0.06228 0.00000 0.00000 0.00894 14 5XX 0.39227 0.00000 -0.30007 0.16832 0.00000 15 5YY -0.45790 0.00000 0.20751 -0.02472 0.00000 16 5ZZ 0.41354 0.00000 -0.17477 -0.07954 0.00000 17 5XY -0.01456 0.00000 -0.00128 0.00137 0.00000 18 5XZ 0.00000 -0.23155 0.00000 0.00000 0.02970 19 5YZ 0.00000 -0.00249 0.00000 0.00000 -0.10981 20 2 F 1S -0.04168 0.00000 -0.02960 -0.02993 0.00000 21 2S -0.84797 0.00000 -0.48076 -0.70754 0.00000 22 2PX -0.26955 0.00000 -0.03331 -0.04874 0.00000 23 2PY -0.00971 0.00000 -0.00195 -0.00074 0.00000 24 2PZ 0.00000 -0.15759 0.00000 0.00000 -0.00491 25 3S 1.88018 0.00000 1.25638 1.71851 0.00000 26 3PX 0.42680 0.00000 0.20561 0.19999 0.00000 27 3PY 0.01007 0.00000 0.00482 0.00426 0.00000 28 3PZ 0.00000 0.18506 0.00000 0.00000 0.00647 29 4XX -0.41737 0.00000 -0.21722 -0.46174 0.00000 30 4YY -0.65416 0.00000 -0.53100 -0.35951 0.00000 31 4ZZ 0.18187 0.00000 0.26068 0.18832 0.00000 32 4XY -0.03297 0.00000 -0.00236 0.00137 0.00000 33 4XZ 0.00000 -0.02851 0.00000 0.00000 0.02740 34 4YZ 0.00000 0.01881 0.00000 0.00000 0.73160 35 3 F 1S -0.02198 0.00000 -0.01356 -0.01350 0.00000 36 2S 0.33663 0.00000 -0.69472 -0.26248 0.00000 37 2PX 0.08740 0.00000 -0.02693 0.10145 0.00000 38 2PY 0.43598 0.00000 -0.27740 -0.01960 0.00000 39 2PZ 0.00000 0.00206 0.00000 0.00000 -0.04817 40 3S -0.16331 0.00000 1.31506 0.68470 0.00000 41 3PX -0.13764 0.00000 0.01506 -0.21205 0.00000 42 3PY -0.34533 0.00000 0.42074 0.12707 0.00000 43 3PZ 0.00000 0.00426 0.00000 0.00000 0.04005 44 4XX 0.24982 0.00000 -0.10477 -0.56326 0.00000 45 4YY 0.01601 0.00000 -0.29528 -0.11476 0.00000 46 4ZZ -0.13075 0.00000 -0.15749 0.43901 0.00000 47 4XY 0.05320 0.00000 0.49590 -0.25885 0.00000 48 4XZ 0.00000 0.68405 0.00000 0.00000 -0.53059 49 4YZ 0.00000 -0.05936 0.00000 0.00000 -0.10909 50 4 F 1S -0.01864 0.00000 -0.01326 -0.01446 0.00000 51 2S 0.39647 0.00000 -0.69441 -0.28323 0.00000 52 2PX 0.08861 0.00000 -0.02680 0.10126 0.00000 53 2PY -0.43008 0.00000 0.27847 0.01979 0.00000 54 2PZ 0.00000 0.00564 0.00000 0.00000 0.08819 55 3S -0.31578 0.00000 1.31174 0.73544 0.00000 56 3PX -0.13581 0.00000 0.01527 -0.21320 0.00000 57 3PY 0.35872 0.00000 -0.42088 -0.13282 0.00000 58 3PZ 0.00000 0.00054 0.00000 0.00000 -0.10663 59 4XX 0.20975 0.00000 -0.11016 -0.57001 0.00000 60 4YY 0.05089 0.00000 -0.29483 -0.12726 0.00000 61 4ZZ -0.06698 0.00000 -0.15011 0.44017 0.00000 62 4XY -0.04780 0.00000 -0.49414 0.25819 0.00000 63 4XZ 0.00000 0.72242 0.00000 0.00000 0.47207 64 4YZ 0.00000 0.05919 0.00000 0.00000 0.07996 51 52 53 54 55 V V V V V Eigenvalues -- 1.92113 1.95391 2.11828 2.35722 2.40453 1 1 Cl 1S 0.00000 0.00009 0.00000 -0.00005 -0.00113 2 2S 0.00000 0.00011 0.00000 -0.00016 0.00483 3 2PX 0.00000 0.00015 0.00000 0.00457 0.11741 4 2PY 0.00000 -0.00702 0.00000 0.07838 0.00074 5 2PZ -0.09733 0.00000 0.09861 0.00000 0.00000 6 3S 0.00000 0.00284 0.00000 -0.00120 -0.01570 7 3PX 0.00000 -0.00080 0.00000 -0.02192 -0.59950 8 3PY 0.00000 0.01719 0.00000 -0.42485 -0.00108 9 3PZ 0.43145 0.00000 -0.43644 0.00000 0.00000 10 4S 0.00000 -0.00881 0.00000 -0.00932 -0.03908 11 4PX 0.00000 0.00501 0.00000 0.00307 -0.02551 12 4PY 0.00000 2.13237 0.00000 0.49404 -0.02817 13 4PZ 0.06498 0.00000 -0.13515 0.00000 0.00000 14 5XX 0.00000 0.00160 0.00000 0.01619 0.46511 15 5YY 0.00000 -0.00001 0.00000 -0.02023 -0.49669 16 5ZZ 0.00000 -0.00146 0.00000 0.00168 0.03234 17 5XY 0.00000 -0.23254 0.00000 0.97108 -0.05307 18 5XZ 0.13049 0.00000 0.65565 0.00000 0.00000 19 5YZ 0.01616 0.00000 0.00344 0.00000 0.00000 20 2 F 1S 0.00000 -0.00018 0.00000 0.00009 0.01600 21 2S 0.00000 -0.00573 0.00000 -0.03008 -0.52760 22 2PX 0.00000 -0.00053 0.00000 -0.01377 -0.26454 23 2PY 0.00000 0.12234 0.00000 -0.02487 -0.01749 24 2PZ -0.07111 0.00000 -0.16653 0.00000 0.00000 25 3S 0.00000 0.01545 0.00000 0.04093 0.51319 26 3PX 0.00000 0.00173 0.00000 0.00728 0.07177 27 3PY 0.00000 -0.41393 0.00000 0.18189 0.02376 28 3PZ 0.08237 0.00000 0.44426 0.00000 0.00000 29 4XX 0.00000 -0.00198 0.00000 -0.03106 -0.56501 30 4YY 0.00000 -0.00614 0.00000 0.03028 0.66051 31 4ZZ 0.00000 0.00341 0.00000 -0.01872 -0.34290 32 4XY 0.00000 -0.10839 0.00000 0.66375 -0.00331 33 4XZ 0.16648 0.00000 1.08710 0.00000 0.00000 34 4YZ -0.09969 0.00000 0.00191 0.00000 0.00000 35 3 F 1S 0.00000 -0.05527 0.00000 -0.00291 -0.01664 36 2S 0.00000 -1.27149 0.00000 -0.37245 0.26721 37 2PX 0.00000 -0.08230 0.00000 -0.00204 -0.16557 38 2PY 0.00000 -0.00787 0.00000 -0.06428 0.16365 39 2PZ 0.16771 0.00000 -0.00031 0.00000 0.00000 40 3S 0.00000 3.15285 0.00000 0.70391 -0.20646 41 3PX 0.00000 0.11837 0.00000 0.16532 0.35048 42 3PY 0.00000 0.27363 0.00000 0.04724 -0.02603 43 3PZ -0.27652 0.00000 0.05895 0.00000 0.00000 44 4XX 0.00000 -0.48150 0.00000 0.20002 -0.30957 45 4YY 0.00000 -0.72373 0.00000 -0.29941 0.27500 46 4ZZ 0.00000 0.12649 0.00000 -0.11084 0.11123 47 4XY 0.00000 -0.09890 0.00000 0.59057 0.40704 48 4XZ 0.01769 0.00000 0.04253 0.00000 0.00000 49 4YZ -0.72619 0.00000 0.15004 0.00000 0.00000 50 4 F 1S 0.00000 0.05526 0.00000 0.00064 -0.01790 51 2S 0.00000 1.26806 0.00000 0.39125 0.25122 52 2PX 0.00000 0.08321 0.00000 -0.01413 -0.18211 53 2PY 0.00000 -0.00695 0.00000 -0.07808 -0.16840 54 2PZ 0.14904 0.00000 -0.00184 0.00000 0.00000 55 3S 0.00000 -3.14533 0.00000 -0.70625 -0.15239 56 3PX 0.00000 -0.11896 0.00000 -0.13410 0.40209 57 3PY 0.00000 0.27228 0.00000 0.04739 0.02830 58 3PZ -0.25677 0.00000 0.06062 0.00000 0.00000 59 4XX 0.00000 0.47257 0.00000 -0.23108 -0.31828 60 4YY 0.00000 0.72147 0.00000 0.32025 0.26258 61 4ZZ 0.00000 -0.11791 0.00000 0.11880 0.11681 62 4XY 0.00000 -0.09882 0.00000 0.55220 -0.51349 63 4XZ -0.11390 0.00000 0.03133 0.00000 0.00000 64 4YZ 0.73119 0.00000 -0.14921 0.00000 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 2.40846 2.58349 3.02019 3.27676 3.31290 1 1 Cl 1S 0.00000 0.00004 0.08056 0.00063 0.01794 2 2S 0.00000 -0.00039 -0.00060 -0.00119 -0.03446 3 2PX 0.00000 -0.00703 0.13986 -0.00850 -0.19667 4 2PY 0.00000 0.09654 0.00031 -0.31166 0.01127 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00004 2.44280 0.01856 0.52797 7 3PX 0.00000 0.03933 -1.12333 0.06555 1.54414 8 3PY 0.00000 -0.52029 -0.00185 2.52206 -0.09335 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00265 0.64227 0.00772 0.12317 11 4PX 0.00000 0.00172 -0.03114 -0.00093 -0.00067 12 4PY 0.00000 -0.22511 0.00226 0.24732 -0.00977 13 4PZ 0.00049 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.03148 0.11899 -0.05559 -1.33128 15 5YY 0.00000 0.03209 0.94948 0.05578 1.34003 16 5ZZ 0.00000 -0.00176 -0.66718 -0.00760 -0.20581 17 5XY 0.00000 -0.26073 0.00465 0.06185 -0.00783 18 5XZ -0.00071 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.93851 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00045 -0.04550 0.00475 0.09929 21 2S 0.00000 0.02435 0.52282 -0.02555 -0.73795 22 2PX 0.00000 0.01386 0.05620 -0.00018 -0.04859 23 2PY 0.00000 -0.35796 -0.00138 -0.09671 0.00577 24 2PZ 0.00104 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 -0.02230 -0.98226 0.02891 0.98834 26 3PX 0.00000 0.00114 -1.07355 0.06416 1.63346 27 3PY 0.00000 0.77496 -0.00295 0.19521 -0.00833 28 3PZ -0.00160 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.03212 -1.11844 0.06782 1.55174 30 4YY 0.00000 -0.03072 0.28110 0.00459 0.11789 31 4ZZ 0.00000 0.01447 0.17872 -0.00373 -0.18344 32 4XY 0.00000 0.69518 -0.00531 0.14495 -0.00398 33 4XZ -0.00090 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.03697 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 0.01211 -0.02216 0.06266 -0.04474 36 2S 0.00000 -0.13968 0.41454 -0.72775 0.47613 37 2PX 0.00000 0.19629 0.01663 0.02733 -0.07178 38 2PY 0.00000 -0.09824 -0.05425 -0.13246 -0.03497 39 2PZ -0.07826 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.04483 -0.93783 1.24871 -0.81104 41 3PX 0.00000 -0.48703 -0.02377 -0.05977 0.13837 42 3PY 0.00000 -0.00860 -0.97614 1.31274 -1.07620 43 3PZ 0.32316 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.35911 0.30280 -0.11751 0.00024 45 4YY 0.00000 -0.22767 -1.04854 1.14369 -1.02000 46 4ZZ 0.00000 -0.14310 0.22005 -0.18987 0.19427 47 4XY 0.00000 -0.61225 0.00191 -0.02560 0.06854 48 4XZ -0.00255 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.81990 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 -0.01048 -0.02173 -0.06501 -0.03932 51 2S 0.00000 0.11572 0.42082 0.76251 0.40980 52 2PX 0.00000 -0.18039 0.01715 -0.03175 -0.06775 53 2PY 0.00000 -0.08201 0.05286 -0.12841 0.04757 54 2PZ 0.07805 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.05786 -0.95317 -1.31640 -0.70089 56 3PX 0.00000 0.44598 -0.02258 0.06609 0.12510 57 3PY 0.00000 -0.00433 0.98189 1.39381 0.96288 58 3PZ -0.32297 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.32472 0.30404 0.12372 -0.00233 60 4YY 0.00000 0.19400 -1.04867 -1.21935 -0.92662 61 4ZZ 0.00000 0.13463 0.22345 0.20697 0.17584 62 4XY 0.00000 -0.56692 -0.00280 -0.02712 -0.05963 63 4XZ 0.00196 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.81904 0.00000 0.00000 0.00000 0.00000 61 62 63 64 V V V V Eigenvalues -- 4.10834 4.35776 4.57276 5.37465 1 1 Cl 1S -0.06011 -0.01612 0.13394 -0.00008 2 2S 0.16248 0.05319 -0.90019 -0.00003 3 2PX 0.03074 -0.08833 -0.07069 0.00032 4 2PY -0.00013 -0.00075 -0.00053 -0.14088 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S -2.23568 -0.62928 4.40912 -0.00335 7 3PX -0.19955 0.95266 0.53300 -0.00239 8 3PY 0.00146 0.00682 0.00421 1.41419 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S -1.74648 -1.20905 -1.16337 -0.00307 11 4PX 0.32054 0.94631 0.22876 0.00050 12 4PY -0.00335 0.00799 -0.00107 3.26564 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5XX 0.94201 -0.23883 -2.59739 0.00217 15 5YY 0.74043 0.75742 -3.53286 -0.00132 16 5ZZ 0.81901 0.31460 -2.18898 0.00083 17 5XY 0.00019 -0.00234 -0.00230 0.10537 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.12420 -0.70449 -0.13396 0.00052 21 2S -0.27747 -2.71921 -0.47083 0.00290 22 2PX -0.06719 -0.36169 0.06305 -0.00031 23 2PY -0.00013 0.00020 0.00075 0.00600 24 2PZ 0.00000 0.00000 0.00000 0.00000 25 3S 1.58936 10.16875 2.05728 -0.00821 26 3PX -0.14532 1.91664 0.59842 -0.00611 27 3PY 0.00406 0.00033 0.00435 0.04847 28 3PZ 0.00000 0.00000 0.00000 0.00000 29 4XX -0.63486 -2.07753 -0.05872 -0.00095 30 4YY -0.68424 -2.91993 -0.71973 0.00046 31 4ZZ -0.34690 -3.24290 -0.55334 0.00354 32 4XY 0.00024 0.00017 0.00314 0.27553 33 4XZ 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.43594 0.11680 -0.16671 -0.63607 36 2S -1.40367 0.53343 -0.65084 -2.76676 37 2PX 0.03780 -0.03882 0.00582 0.01587 38 2PY -0.26700 0.04949 0.10214 -0.24364 39 2PZ 0.00000 0.00000 0.00000 0.00000 40 3S 5.65665 -1.65963 2.62766 10.29481 41 3PX -0.08317 0.21369 -0.01167 -0.02497 42 3PY 0.81095 -0.63834 1.01999 1.47823 43 3PZ 0.00000 0.00000 0.00000 0.00000 44 4XX -1.87213 0.35680 -0.84499 -2.67311 45 4YY -1.50140 0.12865 0.12973 -2.11730 46 4ZZ -1.87497 0.71114 -0.79779 -2.72265 47 4XY -0.02278 0.17243 -0.01212 -0.00613 48 4XZ 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 50 4 F 1S -0.43739 0.11749 -0.16700 0.63431 51 2S -1.40553 0.53547 -0.65115 2.75714 52 2PX 0.03668 -0.03808 0.00504 -0.01483 53 2PY 0.26644 -0.05020 -0.10223 -0.24209 54 2PZ 0.00000 0.00000 0.00000 0.00000 55 3S 5.67218 -1.66927 2.63087 -10.26473 56 3PX -0.08034 0.20197 -0.01123 0.02103 57 3PY -0.80858 0.63802 -1.01847 1.46900 58 3PZ 0.00000 0.00000 0.00000 0.00000 59 4XX -1.87909 0.36434 -0.84571 2.66653 60 4YY -1.50851 0.12876 0.12696 2.11388 61 4ZZ -1.87841 0.71397 -0.79775 2.71304 62 4XY 0.02009 -0.16930 0.01096 -0.00335 63 4XZ 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16078 2 2S -0.61814 2.39227 3 2PX -0.00918 0.04378 2.07143 4 2PY -0.00001 0.00004 0.00003 2.05700 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.16949 6 3S 0.05244 -0.46402 -0.09557 -0.00006 0.00000 7 3PX 0.02518 -0.12154 -0.20020 -0.00007 0.00000 8 3PY 0.00002 -0.00015 -0.00008 -0.14759 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.49839 10 4S 0.08031 -0.36091 -0.21898 -0.00027 0.00000 11 4PX 0.01180 -0.05510 -0.03798 0.00003 0.00000 12 4PY 0.00001 -0.00004 0.00000 0.02297 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.24260 14 5XX 0.02520 -0.03851 0.01733 0.00003 0.00000 15 5YY 0.01248 0.03058 0.02905 0.00006 0.00000 16 5ZZ 0.02563 -0.04081 -0.03219 -0.00005 0.00000 17 5XY 0.00000 0.00002 0.00012 0.00595 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00388 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 20 2 F 1S 0.00026 0.00081 -0.02237 -0.00006 0.00000 21 2S 0.00089 -0.00706 0.05112 0.00016 0.00000 22 2PX 0.02065 -0.09001 0.19112 0.00051 0.00000 23 2PY 0.00012 -0.00057 0.00127 -0.02124 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.04442 25 3S -0.02148 0.09400 0.03348 -0.00009 0.00000 26 3PX 0.00646 -0.02473 0.11381 0.00014 0.00000 27 3PY 0.00004 -0.00017 0.00083 -0.00727 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.06511 29 4XX 0.00377 -0.01752 0.01878 0.00007 0.00000 30 4YY 0.00011 0.00072 -0.00106 -0.00003 0.00000 31 4ZZ 0.00116 -0.00429 -0.00466 0.00001 0.00000 32 4XY 0.00002 -0.00011 0.00015 -0.00362 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01426 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 35 3 F 1S 0.00208 -0.00867 -0.00822 -0.01956 0.00000 36 2S -0.00197 0.01051 0.01411 0.04211 0.00000 37 2PX -0.00753 0.03741 -0.02252 0.00301 0.00000 38 2PY 0.01211 -0.04357 0.03484 0.16055 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.05023 40 3S -0.03608 0.15944 0.07261 0.01965 0.00000 41 3PX -0.00664 0.03278 -0.00396 0.00214 0.00000 42 3PY -0.00055 0.00925 0.03336 0.08996 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.06962 44 4XX 0.00132 -0.00387 -0.00272 -0.00306 0.00000 45 4YY 0.00496 -0.02397 -0.00541 0.01624 0.00000 46 4ZZ 0.00176 -0.00576 -0.00293 -0.00342 0.00000 47 4XY 0.00055 -0.00266 -0.00676 -0.00139 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00121 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01239 50 4 F 1S 0.00208 -0.00869 -0.00826 0.01955 0.00000 51 2S -0.00199 0.01061 0.01416 -0.04209 0.00000 52 2PX -0.00756 0.03757 -0.02295 -0.00278 0.00000 53 2PY -0.01212 0.04362 -0.03529 0.16050 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.05042 55 3S -0.03608 0.15955 0.07295 -0.01953 0.00000 56 3PX -0.00665 0.03282 -0.00442 -0.00197 0.00000 57 3PY 0.00055 -0.00927 -0.03377 0.08986 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.06962 59 4XX 0.00132 -0.00386 -0.00275 0.00306 0.00000 60 4YY 0.00496 -0.02397 -0.00538 -0.01623 0.00000 61 4ZZ 0.00176 -0.00576 -0.00296 0.00342 0.00000 62 4XY -0.00054 0.00265 0.00681 -0.00141 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00117 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.01244 6 7 8 9 10 6 3S 1.27284 7 3PX 0.23564 0.65895 8 3PY 0.00022 0.00032 0.50887 9 3PZ 0.00000 0.00000 0.00000 1.50862 10 4S 0.70021 0.54508 0.00081 0.00000 1.13304 11 4PX 0.11075 0.07724 -0.00012 0.00000 0.12858 12 4PY 0.00014 -0.00010 -0.04953 0.00000 0.00025 13 4PZ 0.00000 0.00000 0.00000 0.64185 0.00000 14 5XX 0.01796 -0.06099 -0.00014 0.00000 0.07751 15 5YY -0.10656 -0.06198 -0.00017 0.00000 -0.30859 16 5ZZ 0.01383 0.09401 0.00012 0.00000 0.16121 17 5XY 0.00002 -0.00035 -0.02639 0.00000 -0.00035 18 5XZ 0.00000 0.00000 0.00000 -0.01655 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00022 0.00000 20 2 F 1S 0.02279 0.03206 0.00014 0.00000 0.02628 21 2S -0.03615 -0.08906 -0.00027 0.00000 -0.04902 22 2PX 0.19666 -0.46434 -0.00132 0.00000 -0.13418 23 2PY 0.00105 -0.00319 0.06167 0.00000 -0.00021 24 2PZ 0.00000 0.00000 0.00000 -0.16632 0.00000 25 3S -0.25765 0.01748 0.00018 0.00000 -0.23594 26 3PX 0.04399 -0.23818 -0.00033 0.00000 -0.13950 27 3PY 0.00016 -0.00191 0.02206 0.00000 -0.00064 28 3PZ 0.00000 0.00000 0.00000 -0.21484 0.00000 29 4XX 0.03118 -0.04011 -0.00004 0.00000 -0.01203 30 4YY -0.00153 -0.00445 0.00003 0.00000 0.00876 31 4ZZ 0.00836 0.00511 0.00003 0.00000 0.01913 32 4XY 0.00018 -0.00027 0.00392 0.00000 -0.00011 33 4XZ 0.00000 0.00000 0.00000 0.03020 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 35 3 F 1S 0.04052 0.02336 0.02341 0.00000 0.05904 36 2S -0.06856 -0.03857 -0.07176 0.00000 -0.13089 37 2PX -0.06861 0.04839 -0.00993 0.00000 -0.25744 38 2PY 0.11447 -0.09920 -0.37963 0.00000 -0.37756 39 2PZ 0.00000 0.00000 0.00000 -0.18888 0.00000 40 3S -0.38968 -0.19594 0.07105 0.00000 -0.40048 41 3PX -0.06154 0.00379 -0.00741 0.00000 -0.20825 42 3PY -0.01802 -0.09856 -0.17956 0.00000 -0.28968 43 3PZ 0.00000 0.00000 0.00000 -0.22947 0.00000 44 4XX 0.00776 0.00819 -0.00332 0.00000 0.01016 45 4YY 0.04425 0.01034 -0.04364 0.00000 0.02449 46 4ZZ 0.01164 0.01043 -0.00139 0.00000 0.01348 47 4XY 0.00640 0.01311 0.00140 0.00000 0.00174 48 4XZ 0.00000 0.00000 0.00000 0.00446 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.02758 0.00000 50 4 F 1S 0.04056 0.02335 -0.02338 0.00000 0.05927 51 2S -0.06863 -0.03875 0.07175 0.00000 -0.13146 52 2PX -0.06880 0.04937 0.00924 0.00000 -0.25731 53 2PY -0.11453 0.10024 -0.37948 0.00000 0.37818 54 2PZ 0.00000 0.00000 0.00000 -0.18946 0.00000 55 3S -0.39010 -0.19600 -0.07151 0.00000 -0.40180 56 3PX -0.06151 0.00476 0.00691 0.00000 -0.20768 57 3PY 0.01815 0.09938 -0.17924 0.00000 0.29039 58 3PZ 0.00000 0.00000 0.00000 -0.22951 0.00000 59 4XX 0.00779 0.00817 0.00335 0.00000 0.01018 60 4YY 0.04429 0.01018 0.04366 0.00000 0.02442 61 4ZZ 0.01169 0.01038 0.00143 0.00000 0.01349 62 4XY -0.00639 -0.01321 0.00142 0.00000 -0.00179 63 4XZ 0.00000 0.00000 0.00000 0.00436 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.02770 0.00000 11 12 13 14 15 11 4PX 0.03757 12 4PY -0.00014 0.02095 13 4PZ 0.00000 0.00000 0.29499 14 5XX 0.02478 0.00002 0.00000 0.05940 15 5YY -0.05629 -0.00001 0.00000 -0.08422 0.16988 16 5ZZ 0.01607 0.00003 0.00000 0.01390 -0.05505 17 5XY 0.00020 0.00697 0.00000 0.00017 -0.00009 18 5XZ 0.00000 0.00000 0.00527 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00016 0.00000 0.00000 20 2 F 1S -0.00335 0.00008 0.00000 -0.02303 0.01000 21 2S 0.01534 -0.00019 0.00000 0.06244 -0.03889 22 2PX 0.03524 -0.00047 0.00000 0.13428 -0.11137 23 2PY -0.00091 0.08919 0.00000 0.00096 -0.00088 24 2PZ 0.00000 0.00000 -0.15978 0.00000 0.00000 25 3S 0.00132 -0.00046 0.00000 0.00635 0.04587 26 3PX 0.01919 -0.00048 0.00000 0.06357 -0.04252 27 3PY -0.00073 0.06213 0.00000 0.00042 -0.00025 28 3PZ 0.00000 0.00000 -0.15543 0.00000 0.00000 29 4XX 0.00464 -0.00008 0.00000 0.01304 -0.00919 30 4YY -0.00187 0.00007 0.00000 0.00160 -0.00238 31 4ZZ 0.00220 0.00000 0.00000 0.00350 -0.00745 32 4XY -0.00002 0.00505 0.00000 0.00011 -0.00009 33 4XZ 0.00000 0.00000 0.00738 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00010 0.00000 0.00000 35 3 F 1S 0.00877 0.00485 0.00000 0.01564 -0.04467 36 2S -0.01960 -0.00341 0.00000 -0.04189 0.10532 37 2PX 0.05981 -0.05733 0.00000 0.01217 0.01705 38 2PY -0.06526 0.05472 0.00000 -0.11025 0.21933 39 2PZ 0.00000 0.00000 -0.15536 0.00000 0.00000 40 3S -0.04764 -0.00531 0.00000 -0.03114 0.13461 41 3PX 0.03835 -0.04081 0.00000 0.01130 0.01510 42 3PY -0.04621 0.03234 0.00000 -0.06116 0.13343 43 3PZ 0.00000 0.00000 -0.15214 0.00000 0.00000 44 4XX 0.00043 -0.00181 0.00000 -0.00174 0.00102 45 4YY 0.00333 0.00525 0.00000 -0.00073 -0.00164 46 4ZZ 0.00142 -0.00083 0.00000 -0.00118 -0.00055 47 4XY 0.00761 -0.00328 0.00000 0.00372 -0.00625 48 4XZ 0.00000 0.00000 0.00326 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00772 0.00000 0.00000 50 4 F 1S 0.00868 -0.00488 0.00000 0.01566 -0.04467 51 2S -0.01942 0.00349 0.00000 -0.04188 0.10530 52 2PX 0.05977 0.05640 0.00000 0.01205 0.01732 53 2PY 0.06511 0.05468 0.00000 0.11017 -0.21914 54 2PZ 0.00000 0.00000 -0.15559 0.00000 0.00000 55 3S -0.04720 0.00535 0.00000 -0.03108 0.13469 56 3PX 0.03830 0.04010 0.00000 0.01117 0.01524 57 3PY 0.04598 0.03227 0.00000 0.06100 -0.13328 58 3PZ 0.00000 0.00000 -0.15211 0.00000 0.00000 59 4XX 0.00040 0.00180 0.00000 -0.00175 0.00102 60 4YY 0.00340 -0.00522 0.00000 -0.00068 -0.00171 61 4ZZ 0.00143 0.00084 0.00000 -0.00116 -0.00057 62 4XY -0.00762 -0.00324 0.00000 -0.00372 0.00625 63 4XZ 0.00000 0.00000 0.00320 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00779 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.03390 17 5XY -0.00006 0.03686 18 5XZ 0.00000 0.00000 0.01603 19 5YZ 0.00000 0.00000 0.00003 0.03036 20 2 F 1S 0.01144 -0.00016 0.00000 0.00000 2.08426 21 2S -0.02422 0.00041 0.00000 0.00000 -0.21332 22 2PX -0.04481 0.00134 0.00000 0.00000 0.03130 23 2PY -0.00025 -0.07887 0.00000 0.00000 0.00036 24 2PZ 0.00000 0.00000 -0.11694 -0.00035 0.00000 25 3S -0.03738 0.00013 0.00000 0.00000 -0.21734 26 3PX -0.02989 0.00072 0.00000 0.00000 0.02105 27 3PY -0.00022 -0.05375 0.00000 0.00000 0.00030 28 3PZ 0.00000 0.00000 -0.08163 -0.00026 0.00000 29 4XX -0.00623 0.00015 0.00000 0.00000 -0.02916 30 4YY 0.00121 -0.00004 0.00000 0.00000 -0.02183 31 4ZZ 0.00274 0.00002 0.00000 0.00000 -0.02051 32 4XY -0.00005 -0.00769 0.00000 0.00000 -0.00002 33 4XZ 0.00000 0.00000 -0.00851 -0.00004 0.00000 34 4YZ 0.00000 0.00000 -0.00005 0.00246 0.00000 35 3 F 1S 0.01646 0.00041 0.00000 0.00000 -0.00148 36 2S -0.03808 -0.00323 0.00000 0.00000 0.00352 37 2PX -0.03991 -0.10048 0.00000 0.00000 -0.02922 38 2PY -0.08491 0.00987 0.00000 0.00000 0.00592 39 2PZ 0.00000 0.00000 0.00198 -0.11175 0.00000 40 3S -0.06064 -0.00345 0.00000 0.00000 -0.00550 41 3PX -0.03250 -0.06955 0.00000 0.00000 -0.02327 42 3PY -0.05403 0.00264 0.00000 0.00000 0.00187 43 3PZ 0.00000 0.00000 0.00144 -0.07986 0.00000 44 4XX 0.00079 0.00049 0.00000 0.00000 -0.00008 45 4YY 0.00044 -0.00067 0.00000 0.00000 0.00144 46 4ZZ 0.00128 -0.00103 0.00000 0.00000 0.00026 47 4XY 0.00013 -0.00683 0.00000 0.00000 -0.00375 48 4XZ 0.00000 0.00000 0.00108 0.00093 0.00000 49 4YZ 0.00000 0.00000 0.00019 -0.00732 0.00000 50 4 F 1S 0.01650 -0.00038 0.00000 0.00000 -0.00139 51 2S -0.03818 0.00316 0.00000 0.00000 0.00329 52 2PX -0.03977 0.10105 0.00000 0.00000 -0.02893 53 2PY 0.08505 0.01013 0.00000 0.00000 -0.00576 54 2PZ 0.00000 0.00000 0.00175 0.11155 0.00000 55 3S -0.06081 0.00339 0.00000 0.00000 -0.00588 56 3PX -0.03232 0.07003 0.00000 0.00000 -0.02296 57 3PY 0.05416 0.00281 0.00000 0.00000 -0.00165 58 3PZ 0.00000 0.00000 0.00126 0.07963 0.00000 59 4XX 0.00079 -0.00049 0.00000 0.00000 -0.00007 60 4YY 0.00041 0.00067 0.00000 0.00000 0.00134 61 4ZZ 0.00127 0.00105 0.00000 0.00000 0.00024 62 4XY -0.00015 -0.00687 0.00000 0.00000 0.00370 63 4XZ 0.00000 0.00000 0.00107 -0.00092 0.00000 64 4YZ 0.00000 0.00000 -0.00018 -0.00732 0.00000 21 22 23 24 25 21 2S 0.56978 22 2PX -0.03738 0.68301 23 2PY -0.00087 -0.00213 0.92098 24 2PZ 0.00000 0.00000 0.00000 0.90925 25 3S 0.54756 -0.21976 -0.00204 0.00000 0.65768 26 3PX -0.03886 0.35550 -0.00219 0.00000 -0.10279 27 3PY -0.00078 -0.00210 0.62542 0.00000 -0.00126 28 3PZ 0.00000 0.00000 0.00000 0.65345 0.00000 29 4XX 0.02777 0.05497 -0.00048 0.00000 0.01124 30 4YY 0.01204 -0.00485 0.00056 0.00000 0.00678 31 4ZZ 0.00991 -0.00132 -0.00011 0.00000 0.00510 32 4XY 0.00003 0.00002 0.06378 0.00000 -0.00003 33 4XZ 0.00000 0.00000 0.00000 0.05823 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00029 0.00000 35 3 F 1S 0.00471 0.00655 -0.02273 0.00000 -0.00832 36 2S -0.01625 -0.02889 0.05367 0.00000 0.02129 37 2PX 0.06366 0.10210 -0.11032 0.00000 0.19008 38 2PY -0.03098 -0.08230 0.06846 0.00000 0.04121 39 2PZ 0.00000 0.00000 0.00000 0.00394 0.00000 40 3S 0.01097 0.02743 0.12674 0.00000 0.09137 41 3PX 0.05068 0.09198 -0.08541 0.00000 0.13560 42 3PY -0.01233 -0.03564 0.07561 0.00000 0.04050 43 3PZ 0.00000 0.00000 0.00000 0.02074 0.00000 44 4XX -0.00114 -0.00721 -0.01206 0.00000 -0.00130 45 4YY -0.00316 0.00318 0.01627 0.00000 -0.00994 46 4ZZ -0.00215 -0.00593 0.00009 0.00000 -0.00265 47 4XY 0.00828 0.00665 -0.00186 0.00000 0.01413 48 4XZ 0.00000 0.00000 0.00000 -0.00886 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00772 0.00000 50 4 F 1S 0.00448 0.00620 0.02243 0.00000 -0.00871 51 2S -0.01554 -0.02791 -0.05329 0.00000 0.02218 52 2PX 0.06292 0.10121 0.11096 0.00000 0.18840 53 2PY 0.03049 0.08103 0.06904 0.00000 -0.04229 54 2PZ 0.00000 0.00000 0.00000 0.00494 0.00000 55 3S 0.01191 0.02963 -0.12424 0.00000 0.09263 56 3PX 0.04996 0.09097 0.08552 0.00000 0.13418 57 3PY 0.01178 0.03400 0.07517 0.00000 -0.04135 58 3PZ 0.00000 0.00000 0.00000 0.02153 0.00000 59 4XX -0.00118 -0.00736 0.01176 0.00000 -0.00135 60 4YY -0.00293 0.00355 -0.01620 0.00000 -0.00969 61 4ZZ -0.00207 -0.00585 -0.00029 0.00000 -0.00262 62 4XY -0.00822 -0.00666 -0.00208 0.00000 -0.01400 63 4XZ 0.00000 0.00000 0.00000 -0.00875 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00771 0.00000 26 27 28 29 30 26 3PX 0.19692 27 3PY -0.00179 0.42556 28 3PZ 0.00000 0.00000 0.47586 29 4XX 0.02751 -0.00040 0.00000 0.00667 30 4YY -0.00523 0.00038 0.00000 0.00023 0.00107 31 4ZZ -0.00253 -0.00009 0.00000 0.00053 0.00063 32 4XY -0.00004 0.04344 0.00000 -0.00001 0.00003 33 4XZ 0.00000 0.00000 0.03916 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00019 0.00000 0.00000 35 3 F 1S 0.00068 -0.01834 0.00000 0.00152 -0.00022 36 2S -0.00779 0.04270 0.00000 -0.00454 -0.00056 37 2PX 0.11258 -0.07095 0.00000 0.01501 -0.01527 38 2PY -0.03131 0.06090 0.00000 -0.00048 -0.00409 39 2PZ 0.00000 0.00000 0.02152 0.00000 0.00000 40 3S 0.04092 0.08632 0.00000 -0.00232 -0.00145 41 3PX 0.08973 -0.05527 0.00000 0.01241 -0.01053 42 3PY -0.00707 0.05805 0.00000 0.00010 -0.00256 43 3PZ 0.00000 0.00000 0.03415 0.00000 0.00000 44 4XX -0.00450 -0.00795 0.00000 -0.00060 0.00012 45 4YY -0.00044 0.01298 0.00000 0.00069 -0.00004 46 4ZZ -0.00374 0.00025 0.00000 -0.00050 0.00003 47 4XY 0.00671 -0.00110 0.00000 0.00124 -0.00095 48 4XZ 0.00000 0.00000 -0.00660 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00685 0.00000 0.00000 50 4 F 1S 0.00029 0.01800 0.00000 0.00137 -0.00015 51 2S -0.00689 -0.04213 0.00000 -0.00420 -0.00072 52 2PX 0.11136 0.07146 0.00000 0.01481 -0.01508 53 2PY 0.02976 0.06060 0.00000 0.00021 0.00419 54 2PZ 0.00000 0.00000 0.02230 0.00000 0.00000 55 3S 0.04254 -0.08416 0.00000 -0.00189 -0.00172 56 3PX 0.08862 0.05536 0.00000 0.01222 -0.01038 57 3PY 0.00564 0.05730 0.00000 -0.00034 0.00266 58 3PZ 0.00000 0.00000 0.03473 0.00000 0.00000 59 4XX -0.00461 0.00775 0.00000 -0.00062 0.00014 60 4YY -0.00013 -0.01296 0.00000 0.00077 -0.00007 61 4ZZ -0.00371 -0.00039 0.00000 -0.00048 0.00003 62 4XY -0.00667 -0.00123 0.00000 -0.00123 0.00094 63 4XZ 0.00000 0.00000 -0.00651 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00685 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00072 32 4XY -0.00001 0.00464 33 4XZ 0.00000 0.00000 0.00490 34 4YZ 0.00000 0.00000 0.00003 0.00020 35 3 F 1S 0.00117 -0.00319 0.00000 0.00000 2.08403 36 2S -0.00394 0.00726 0.00000 0.00000 -0.21566 37 2PX -0.00550 0.00107 0.00000 0.00000 -0.00376 38 2PY -0.00938 0.00379 0.00000 0.00000 0.01939 39 2PZ 0.00000 0.00000 -0.00870 -0.00920 0.00000 40 3S -0.00721 0.01105 0.00000 0.00000 -0.21508 41 3PX -0.00410 0.00016 0.00000 0.00000 -0.00166 42 3PY -0.00626 0.00440 0.00000 0.00000 0.01924 43 3PZ 0.00000 0.00000 -0.00760 -0.00659 0.00000 44 4XX 0.00011 -0.00065 0.00000 0.00000 -0.02421 45 4YY 0.00023 0.00140 0.00000 0.00000 -0.02631 46 4ZZ 0.00014 0.00020 0.00000 0.00000 -0.02255 47 4XY 0.00004 0.00042 0.00000 0.00000 0.00182 48 4XZ 0.00000 0.00000 -0.00046 0.00007 0.00000 49 4YZ 0.00000 0.00000 0.00001 -0.00060 0.00000 50 4 F 1S 0.00115 0.00316 0.00000 0.00000 0.00515 51 2S -0.00386 -0.00726 0.00000 0.00000 -0.00609 52 2PX -0.00545 -0.00053 0.00000 0.00000 -0.01214 53 2PY 0.00934 0.00382 0.00000 0.00000 0.01860 54 2PZ 0.00000 0.00000 -0.00880 0.00887 0.00000 55 3S -0.00715 -0.01085 0.00000 0.00000 -0.03451 56 3PX -0.00407 0.00020 0.00000 0.00000 -0.00996 57 3PY 0.00624 0.00435 0.00000 0.00000 0.01184 58 3PZ 0.00000 0.00000 -0.00765 0.00632 0.00000 59 4XX 0.00011 0.00063 0.00000 0.00000 0.00191 60 4YY 0.00024 -0.00139 0.00000 0.00000 0.00951 61 4ZZ 0.00014 -0.00022 0.00000 0.00000 0.00242 62 4XY -0.00005 0.00036 0.00000 0.00000 -0.00080 63 4XZ 0.00000 0.00000 -0.00046 -0.00008 0.00000 64 4YZ 0.00000 0.00000 -0.00001 -0.00059 0.00000 36 37 38 39 40 36 2S 0.57489 37 2PX 0.01425 0.86718 38 2PY -0.01673 0.02513 0.74102 39 2PZ 0.00000 0.00000 0.00000 0.90564 40 3S 0.55256 0.02278 -0.11916 0.00000 0.68459 41 3PX 0.00801 0.60811 0.02295 0.00000 0.02163 42 3PY -0.03532 0.01727 0.41000 0.00000 -0.05273 43 3PZ 0.00000 0.00000 0.00000 0.65957 0.00000 44 4XX 0.01600 -0.00030 -0.00370 0.00000 0.00950 45 4YY 0.02042 -0.00117 0.03667 0.00000 -0.00384 46 4ZZ 0.01259 0.00170 -0.00381 0.00000 0.00641 47 4XY -0.00360 0.05698 -0.00791 0.00000 -0.00563 48 4XZ 0.00000 0.00000 0.00000 -0.00701 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.05134 0.00000 50 4 F 1S -0.00611 -0.01222 -0.01863 0.00000 -0.03449 51 2S 0.00612 0.01441 0.04513 0.00000 0.06105 52 2PX 0.01442 0.00671 0.03742 0.00000 0.12971 53 2PY -0.04506 -0.03779 -0.07950 0.00000 -0.12643 54 2PZ 0.00000 0.00000 0.00000 0.08484 0.00000 55 3S 0.06112 0.13094 0.12646 0.00000 0.17030 56 3PX 0.01279 0.00400 0.03155 0.00000 0.10189 57 3PY -0.02947 -0.04574 -0.07140 0.00000 -0.08902 58 3PZ 0.00000 0.00000 0.00000 0.07300 0.00000 59 4XX -0.00330 -0.00805 0.00142 0.00000 -0.00432 60 4YY -0.01988 -0.00617 -0.02545 0.00000 -0.01931 61 4ZZ -0.00436 -0.00650 -0.00007 0.00000 -0.00750 62 4XY 0.00255 -0.00393 0.00569 0.00000 -0.00036 63 4XZ 0.00000 0.00000 0.00000 -0.00020 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00256 0.00000 41 42 43 44 45 41 3PX 0.42793 42 3PY 0.01715 0.23921 43 3PZ 0.00000 0.00000 0.48618 44 4XX -0.00062 -0.00461 0.00000 0.00108 45 4YY -0.00166 0.01476 0.00000 0.00105 0.00669 46 4ZZ 0.00059 -0.00422 0.00000 0.00083 0.00121 47 4XY 0.03946 -0.00499 0.00000 -0.00005 0.00015 48 4XZ 0.00000 0.00000 -0.00537 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.03496 0.00000 0.00000 50 4 F 1S -0.01007 -0.01184 0.00000 0.00191 0.00949 51 2S 0.01290 0.02950 0.00000 -0.00330 -0.01985 52 2PX 0.00416 0.04512 0.00000 -0.00798 -0.00620 53 2PY -0.03200 -0.07140 0.00000 -0.00141 0.02541 54 2PZ 0.00000 0.00000 0.07317 0.00000 0.00000 55 3S 0.10301 0.08899 0.00000 -0.00432 -0.01927 56 3PX 0.00374 0.03707 0.00000 -0.00606 -0.00469 57 3PY -0.03767 -0.05931 0.00000 -0.00055 0.01463 58 3PZ 0.00000 0.00000 0.06709 0.00000 0.00000 59 4XX -0.00611 0.00057 0.00000 -0.00022 -0.00014 60 4YY -0.00465 -0.01466 0.00000 -0.00014 -0.00329 61 4ZZ -0.00503 -0.00105 0.00000 -0.00003 -0.00008 62 4XY -0.00230 0.00308 0.00000 0.00035 -0.00001 63 4XZ 0.00000 0.00000 -0.00049 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00356 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00080 47 4XY 0.00025 0.00424 48 4XZ 0.00000 0.00000 0.00014 49 4YZ 0.00000 0.00000 -0.00029 0.00394 50 4 F 1S 0.00240 0.00078 0.00000 0.00000 2.08401 51 2S -0.00432 -0.00253 0.00000 0.00000 -0.21574 52 2PX -0.00638 0.00399 0.00000 0.00000 -0.00397 53 2PY 0.00005 0.00565 0.00000 0.00000 -0.01944 54 2PZ 0.00000 0.00000 -0.00025 -0.00253 0.00000 55 3S -0.00746 0.00045 0.00000 0.00000 -0.21484 56 3PX -0.00494 0.00233 0.00000 0.00000 -0.00186 57 3PY 0.00104 0.00303 0.00000 0.00000 -0.01931 58 3PZ 0.00000 0.00000 -0.00053 -0.00353 0.00000 59 4XX -0.00003 -0.00035 0.00000 0.00000 -0.02425 60 4YY -0.00008 0.00001 0.00000 0.00000 -0.02632 61 4ZZ 0.00002 -0.00023 0.00000 0.00000 -0.02259 62 4XY 0.00022 -0.00090 0.00000 0.00000 -0.00180 63 4XZ 0.00000 0.00000 0.00008 0.00016 0.00000 64 4YZ 0.00000 0.00000 -0.00016 -0.00040 0.00000 51 52 53 54 55 51 2S 0.57526 52 2PX 0.01484 0.86596 53 2PY 0.01689 -0.02616 0.74111 54 2PZ 0.00000 0.00000 0.00000 0.90634 55 3S 0.55233 0.02394 0.11919 0.00000 0.68414 56 3PX 0.00855 0.60681 -0.02372 0.00000 0.02249 57 3PY 0.03551 -0.01822 0.40979 0.00000 0.05267 58 3PZ 0.00000 0.00000 0.00000 0.65959 0.00000 59 4XX 0.01608 -0.00034 0.00367 0.00000 0.00956 60 4YY 0.02043 -0.00101 -0.03657 0.00000 -0.00388 61 4ZZ 0.01266 0.00178 0.00383 0.00000 0.00643 62 4XY 0.00355 -0.05697 -0.00789 0.00000 0.00558 63 4XZ 0.00000 0.00000 0.00000 -0.00699 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.05124 0.00000 56 57 58 59 60 56 3PX 0.42667 57 3PY -0.01785 0.23898 58 3PZ 0.00000 0.00000 0.48580 59 4XX -0.00065 0.00459 0.00000 0.00108 60 4YY -0.00151 -0.01467 0.00000 0.00105 0.00669 61 4ZZ 0.00065 0.00425 0.00000 0.00083 0.00121 62 4XY -0.03942 -0.00497 0.00000 0.00005 -0.00016 63 4XZ 0.00000 0.00000 -0.00534 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.03486 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00080 62 4XY -0.00026 0.00424 63 4XZ 0.00000 0.00000 0.00014 64 4YZ 0.00000 0.00000 0.00029 0.00393 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16078 2 2S -0.16517 2.39227 3 2PX 0.00000 0.00000 2.07143 4 2PY 0.00000 0.00000 0.00000 2.05700 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.16949 6 3S 0.00059 -0.15583 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.06515 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04803 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16219 10 4S 0.00273 -0.09227 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00271 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00164 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01732 14 5XX 0.00006 -0.00590 0.00000 0.00000 0.00000 15 5YY 0.00003 0.00469 0.00000 0.00000 0.00000 16 5ZZ 0.00007 -0.00626 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 -0.00003 -0.00031 0.00000 0.00000 22 2PX 0.00001 -0.00084 -0.00263 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00006 25 3S -0.00017 0.00631 -0.00136 0.00000 0.00000 26 3PX 0.00015 -0.00434 -0.00906 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.00020 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00180 29 4XX 0.00004 -0.00194 -0.00185 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.00000 -0.00002 0.00002 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 -0.00010 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00041 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00004 0.00000 -0.00026 0.00000 37 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 38 2PY 0.00000 -0.00041 0.00000 -0.00221 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00007 40 3S -0.00029 0.01070 0.00000 -0.00080 0.00000 41 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 42 3PY -0.00001 0.00162 0.00000 -0.00716 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00192 44 4XX 0.00000 -0.00002 0.00000 0.00001 0.00000 45 4YY 0.00006 -0.00266 0.00000 -0.00160 0.00000 46 4ZZ 0.00000 -0.00002 0.00000 0.00002 0.00000 47 4XY 0.00000 0.00000 -0.00019 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00036 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00004 0.00000 -0.00026 0.00000 52 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 53 2PY 0.00000 -0.00041 0.00000 -0.00221 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00007 55 3S -0.00029 0.01070 0.00000 -0.00079 0.00000 56 3PX 0.00000 0.00000 -0.00012 0.00000 0.00000 57 3PY -0.00001 0.00163 0.00000 -0.00715 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00192 59 4XX 0.00000 -0.00002 0.00000 0.00001 0.00000 60 4YY 0.00006 -0.00266 0.00000 -0.00160 0.00000 61 4ZZ 0.00000 -0.00002 0.00000 0.00002 0.00000 62 4XY 0.00000 0.00000 -0.00020 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00036 6 7 8 9 10 6 3S 1.27284 7 3PX 0.00000 0.65895 8 3PY 0.00000 0.00000 0.50887 9 3PZ 0.00000 0.00000 0.00000 1.50862 10 4S 0.57829 0.00000 0.00000 0.00000 1.13304 11 4PX 0.00000 0.04822 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.03093 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.40072 0.00000 14 5XX 0.01304 0.00000 0.00000 0.00000 0.04718 15 5YY -0.07736 0.00000 0.00000 0.00000 -0.18783 16 5ZZ 0.01004 0.00000 0.00000 0.00000 0.09812 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00040 -0.00126 0.00000 0.00000 0.00100 21 2S -0.00468 0.02141 0.00000 0.00000 -0.01073 22 2PX 0.02594 0.09660 0.00000 0.00000 -0.01225 23 2PY 0.00000 0.00000 0.00392 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 -0.01056 0.00000 25 3S -0.08267 -0.00696 0.00000 0.00000 -0.10932 26 3PX 0.02189 0.09539 0.00000 0.00000 -0.05414 27 3PY 0.00000 0.00001 0.00598 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05818 0.00000 29 4XX 0.01168 0.01872 0.00000 0.00000 -0.00434 30 4YY -0.00022 0.00100 0.00000 0.00000 0.00251 31 4ZZ 0.00118 -0.00115 0.00000 0.00000 0.00548 32 4XY 0.00000 0.00000 0.00092 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00707 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00072 0.00000 -0.00092 0.00000 0.00224 36 2S -0.00889 0.00000 0.01725 0.00000 -0.02866 37 2PX 0.00000 0.00307 0.00000 0.00000 0.00000 38 2PY 0.01510 0.00000 0.07898 0.00000 -0.03447 39 2PZ 0.00000 0.00000 0.00000 -0.01200 0.00000 40 3S -0.12504 0.00000 -0.02829 0.00000 -0.18556 41 3PX 0.00000 0.00103 0.00000 0.00000 0.00000 42 3PY -0.00897 0.00000 0.07192 0.00000 -0.11242 43 3PZ 0.00000 0.00000 0.00000 -0.06215 0.00000 44 4XX 0.00110 0.00000 0.00075 0.00000 0.00291 45 4YY 0.01657 0.00000 0.02037 0.00000 0.00884 46 4ZZ 0.00165 0.00000 0.00031 0.00000 0.00386 47 4XY 0.00000 0.00307 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00646 0.00000 50 4 F 1S 0.00072 0.00000 -0.00092 0.00000 0.00225 51 2S -0.00890 0.00000 0.01725 0.00000 -0.02878 52 2PX 0.00000 0.00314 0.00000 0.00000 0.00000 53 2PY 0.01511 0.00000 0.07895 0.00000 -0.03452 54 2PZ 0.00000 0.00000 0.00000 -0.01203 0.00000 55 3S -0.12517 0.00000 -0.02847 0.00000 -0.18618 56 3PX 0.00000 0.00129 0.00000 0.00000 0.00000 57 3PY -0.00904 0.00000 0.07179 0.00000 -0.11270 58 3PZ 0.00000 0.00000 0.00000 -0.06216 0.00000 59 4XX 0.00110 0.00000 0.00075 0.00000 0.00291 60 4YY 0.01659 0.00000 0.02038 0.00000 0.00882 61 4ZZ 0.00166 0.00000 0.00032 0.00000 0.00386 62 4XY 0.00000 0.00309 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 0.00649 0.00000 11 12 13 14 15 11 4PX 0.03757 12 4PY 0.00000 0.02095 13 4PZ 0.00000 0.00000 0.29499 14 5XX 0.00000 0.00000 0.00000 0.05940 15 5YY 0.00000 0.00000 0.00000 -0.02807 0.16988 16 5ZZ 0.00000 0.00000 0.00000 0.00463 -0.01835 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00023 0.00000 0.00000 -0.00087 0.00000 21 2S -0.00560 0.00000 0.00000 0.01609 -0.00092 22 2PX -0.00197 0.00000 0.00000 0.03764 -0.00359 23 2PY 0.00000 0.00877 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.01572 0.00000 0.00000 25 3S -0.00081 0.00000 0.00000 0.00249 0.00751 26 3PX -0.00186 0.00000 0.00000 0.02987 -0.01385 27 3PY 0.00000 0.02599 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.06501 0.00000 0.00000 29 4XX -0.00189 0.00000 0.00000 0.00650 -0.00159 30 4YY 0.00084 0.00000 0.00000 0.00031 -0.00023 31 4ZZ -0.00099 0.00000 0.00000 0.00067 -0.00024 32 4XY 0.00000 0.00070 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00103 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 -0.00034 0.00000 0.00001 -0.00170 36 2S 0.00000 0.00125 0.00000 -0.00099 0.02714 37 2PX 0.00588 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00306 0.00000 -0.00355 0.06148 39 2PZ 0.00000 0.00000 -0.01529 0.00000 0.00000 40 3S 0.00000 0.00327 0.00000 -0.00510 0.05283 41 3PX 0.01604 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 -0.00313 0.00000 -0.01993 0.06269 43 3PZ 0.00000 0.00000 -0.06364 0.00000 0.00000 44 4XX 0.00000 0.00082 0.00000 -0.00017 0.00020 45 4YY 0.00000 -0.00214 0.00000 -0.00013 -0.00082 46 4ZZ 0.00000 0.00038 0.00000 -0.00004 -0.00011 47 4XY 0.00106 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00108 0.00000 0.00000 50 4 F 1S 0.00000 -0.00034 0.00000 0.00001 -0.00170 51 2S 0.00000 0.00128 0.00000 -0.00099 0.02713 52 2PX 0.00588 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 -0.00306 0.00000 -0.00355 0.06143 54 2PZ 0.00000 0.00000 -0.01531 0.00000 0.00000 55 3S 0.00000 0.00329 0.00000 -0.00509 0.05286 56 3PX 0.01602 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.00312 0.00000 -0.01988 0.06262 58 3PZ 0.00000 0.00000 -0.06362 0.00000 0.00000 59 4XX 0.00000 0.00081 0.00000 -0.00017 0.00020 60 4YY 0.00000 -0.00213 0.00000 -0.00012 -0.00085 61 4ZZ 0.00000 0.00038 0.00000 -0.00004 -0.00011 62 4XY 0.00106 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 0.00109 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.03390 17 5XY 0.00000 0.03686 18 5XZ 0.00000 0.00000 0.01603 19 5YZ 0.00000 0.00000 0.00000 0.03036 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.08426 21 2S -0.00057 0.00000 0.00000 0.00000 -0.05212 22 2PX -0.00144 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00846 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.01255 0.00000 0.00000 25 3S -0.00612 0.00000 0.00000 0.00000 -0.03730 26 3PX -0.00974 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.01448 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.02200 0.00000 0.00000 29 4XX -0.00108 0.00000 0.00000 0.00000 -0.00067 30 4YY 0.00004 0.00000 0.00000 0.00000 -0.00050 31 4ZZ 0.00026 0.00000 0.00000 0.00000 -0.00047 32 4XY 0.00000 0.00272 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00302 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 35 3 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 36 2S -0.00090 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.01079 0.00000 0.00000 0.00000 38 2PY -0.00274 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.01200 0.00000 40 3S -0.00993 0.00000 0.00000 0.00000 -0.00001 41 3PX 0.00000 0.01874 0.00000 0.00000 0.00018 42 3PY -0.01760 0.00000 0.00000 0.00000 0.00001 43 3PZ 0.00000 0.00000 0.00000 0.02152 0.00000 44 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00008 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00012 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00242 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00010 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00260 0.00000 50 4 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 51 2S -0.00091 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.01085 0.00000 0.00000 0.00000 53 2PY -0.00274 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.01197 0.00000 55 3S -0.00996 0.00000 0.00000 0.00000 -0.00002 56 3PX 0.00000 0.01887 0.00000 0.00000 0.00017 57 3PY -0.01765 0.00000 0.00000 0.00000 0.00001 58 3PZ 0.00000 0.00000 0.00000 0.02146 0.00000 59 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00007 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00012 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00244 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00010 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00259 0.00000 21 22 23 24 25 21 2S 0.56978 22 2PX 0.00000 0.68301 23 2PY 0.00000 0.00000 0.92098 24 2PZ 0.00000 0.00000 0.00000 0.90925 25 3S 0.41807 0.00000 0.00000 0.00000 0.65768 26 3PX 0.00000 0.17758 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.31241 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.32641 0.00000 29 4XX 0.01243 0.00000 0.00000 0.00000 0.00797 30 4YY 0.00539 0.00000 0.00000 0.00000 0.00481 31 4ZZ 0.00443 0.00000 0.00000 0.00000 0.00361 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 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 36 2S -0.00001 -0.00002 -0.00004 0.00000 0.00057 37 2PX -0.00005 -0.00012 -0.00015 0.00000 -0.00439 38 2PY -0.00002 -0.00011 -0.00008 0.00000 0.00095 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00029 0.00063 -0.00291 0.00000 0.01063 41 3PX -0.00310 -0.00355 -0.00462 0.00000 -0.02318 42 3PY -0.00075 -0.00193 -0.00288 0.00000 0.00689 43 3PZ 0.00000 0.00000 0.00000 0.00033 0.00000 44 4XX -0.00001 -0.00009 0.00021 0.00000 -0.00011 45 4YY -0.00004 0.00006 -0.00020 0.00000 -0.00084 46 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00010 47 4XY -0.00016 -0.00015 -0.00004 0.00000 -0.00118 48 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 51 2S -0.00001 -0.00002 -0.00004 0.00000 0.00057 52 2PX -0.00004 -0.00011 -0.00014 0.00000 -0.00421 53 2PY -0.00002 -0.00010 -0.00008 0.00000 0.00095 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00031 0.00066 -0.00279 0.00000 0.01056 56 3PX -0.00297 -0.00340 -0.00452 0.00000 -0.02250 57 3PY -0.00070 -0.00180 -0.00285 0.00000 0.00696 58 3PZ 0.00000 0.00000 0.00000 0.00033 0.00000 59 4XX -0.00001 -0.00009 0.00020 0.00000 -0.00011 60 4YY -0.00003 0.00006 -0.00019 0.00000 -0.00080 61 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00009 62 4XY -0.00015 -0.00015 -0.00005 0.00000 -0.00115 63 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 26 27 28 29 30 26 3PX 0.19692 27 3PY 0.00000 0.42556 28 3PZ 0.00000 0.00000 0.47586 29 4XX 0.00000 0.00000 0.00000 0.00667 30 4YY 0.00000 0.00000 0.00000 0.00008 0.00107 31 4ZZ 0.00000 0.00000 0.00000 0.00018 0.00021 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 0.00000 0.00000 35 3 F 1S 0.00001 0.00014 0.00000 0.00000 0.00000 36 2S -0.00048 -0.00260 0.00000 -0.00006 -0.00001 37 2PX -0.00435 -0.00384 0.00000 -0.00019 0.00027 38 2PY -0.00169 -0.00232 0.00000 -0.00001 -0.00005 39 2PZ 0.00000 0.00000 0.00034 0.00000 0.00000 40 3S 0.00700 -0.01469 0.00000 -0.00020 -0.00012 41 3PX -0.01212 -0.01383 0.00000 -0.00132 0.00180 42 3PY -0.00177 -0.00771 0.00000 0.00002 -0.00027 43 3PZ 0.00000 0.00000 0.00397 0.00000 0.00000 44 4XX -0.00048 0.00136 0.00000 -0.00003 0.00001 45 4YY -0.00008 -0.00136 0.00000 0.00006 0.00000 46 4ZZ -0.00028 -0.00002 0.00000 -0.00001 0.00000 47 4XY -0.00076 -0.00012 0.00000 -0.00011 0.00008 48 4XZ 0.00000 0.00000 0.00038 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00039 0.00000 0.00000 50 4 F 1S 0.00000 0.00013 0.00000 0.00000 0.00000 51 2S -0.00041 -0.00251 0.00000 -0.00005 -0.00001 52 2PX -0.00417 -0.00378 0.00000 -0.00017 0.00025 53 2PY -0.00157 -0.00230 0.00000 0.00000 -0.00005 54 2PZ 0.00000 0.00000 0.00034 0.00000 0.00000 55 3S 0.00713 -0.01417 0.00000 -0.00016 -0.00014 56 3PX -0.01174 -0.01371 0.00000 -0.00126 0.00175 57 3PY -0.00140 -0.00772 0.00000 0.00006 -0.00028 58 3PZ 0.00000 0.00000 0.00396 0.00000 0.00000 59 4XX -0.00048 0.00130 0.00000 -0.00003 0.00001 60 4YY -0.00002 -0.00136 0.00000 0.00007 0.00000 61 4ZZ -0.00027 -0.00003 0.00000 -0.00001 0.00000 62 4XY -0.00074 -0.00014 0.00000 -0.00010 0.00008 63 4XZ 0.00000 0.00000 0.00036 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00038 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00072 32 4XY 0.00000 0.00464 33 4XZ 0.00000 0.00000 0.00490 34 4YZ 0.00000 0.00000 0.00000 0.00020 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 2.08403 36 2S 0.00000 -0.00014 0.00000 0.00000 -0.05269 37 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 38 2PY -0.00001 -0.00009 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.00004 0.00004 0.00000 40 3S -0.00026 -0.00092 0.00000 0.00000 -0.03691 41 3PX 0.00030 0.00002 0.00000 0.00000 0.00000 42 3PY -0.00046 -0.00049 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 -0.00043 0.00037 0.00000 44 4XX 0.00000 0.00006 0.00000 0.00000 -0.00056 45 4YY 0.00000 -0.00012 0.00000 0.00000 -0.00061 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00052 47 4XY 0.00000 0.00005 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 52 2PX 0.00001 0.00001 0.00000 0.00000 0.00000 53 2PY -0.00001 -0.00009 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 -0.00004 0.00004 0.00000 55 3S -0.00025 -0.00089 0.00000 0.00000 0.00000 56 3PX 0.00029 -0.00002 0.00000 0.00000 0.00000 57 3PY -0.00045 -0.00049 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 -0.00043 0.00035 0.00000 59 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 60 4YY 0.00000 -0.00012 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 36 37 38 39 40 36 2S 0.57489 37 2PX 0.00000 0.86718 38 2PY 0.00000 0.00000 0.74102 39 2PZ 0.00000 0.00000 0.00000 0.90564 40 3S 0.42189 0.00000 0.00000 0.00000 0.68459 41 3PX 0.00000 0.30376 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.20480 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.32947 0.00000 44 4XX 0.00716 0.00000 0.00000 0.00000 0.00673 45 4YY 0.00914 0.00000 0.00000 0.00000 -0.00272 46 4ZZ 0.00563 0.00000 0.00000 0.00000 0.00454 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00005 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00018 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00005 0.00000 0.00018 0.00000 0.00226 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00012 0.00000 0.00045 0.00000 0.00347 58 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 60 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00022 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.42793 42 3PY 0.00000 0.23921 43 3PZ 0.00000 0.00000 0.48618 44 4XX 0.00000 0.00000 0.00000 0.00108 45 4YY 0.00000 0.00000 0.00000 0.00035 0.00669 46 4ZZ 0.00000 0.00000 0.00000 0.00028 0.00040 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00012 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00045 0.00000 0.00000 -0.00001 54 2PZ 0.00000 0.00000 0.00004 0.00000 0.00000 55 3S 0.00000 0.00347 0.00000 -0.00001 -0.00022 56 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00601 0.00000 0.00000 -0.00059 58 3PZ 0.00000 0.00000 0.00089 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 -0.00059 0.00000 0.00000 -0.00002 61 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 62 4XY 0.00001 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 -0.00002 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00080 47 4XY 0.00000 0.00424 48 4XZ 0.00000 0.00000 0.00014 49 4YZ 0.00000 0.00000 0.00000 0.00394 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08401 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05271 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00001 0.00000 0.00000 0.00000 -0.03687 56 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 57 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00056 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00061 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00052 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.57526 52 2PX 0.00000 0.86596 53 2PY 0.00000 0.00000 0.74111 54 2PZ 0.00000 0.00000 0.00000 0.90634 55 3S 0.42171 0.00000 0.00000 0.00000 0.68414 56 3PX 0.00000 0.30311 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.20470 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.32948 0.00000 59 4XX 0.00720 0.00000 0.00000 0.00000 0.00678 60 4YY 0.00914 0.00000 0.00000 0.00000 -0.00275 61 4ZZ 0.00566 0.00000 0.00000 0.00000 0.00456 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.42667 57 3PY 0.00000 0.23898 58 3PZ 0.00000 0.00000 0.48580 59 4XX 0.00000 0.00000 0.00000 0.00108 60 4YY 0.00000 0.00000 0.00000 0.00035 0.00669 61 4ZZ 0.00000 0.00000 0.00000 0.00028 0.00040 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00080 62 4XY 0.00000 0.00424 63 4XZ 0.00000 0.00000 0.00014 64 4YZ 0.00000 0.00000 0.00000 0.00393 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98920 3 2PX 1.98769 4 2PY 1.98628 5 2PZ 1.99470 6 3S 1.39945 7 3PX 0.88048 8 3PY 0.76116 9 3PZ 1.55010 10 4S 0.70987 11 4PX 0.11697 12 4PY 0.02128 13 4PZ 0.44300 14 5XX 0.12332 15 5YY 0.25337 16 5ZZ 0.04154 17 5XY 0.12665 18 5XZ 0.05381 19 5YZ 0.10274 20 2 F 1S 1.99304 21 2S 0.96513 22 2PX 0.98781 23 2PY 1.23337 24 2PZ 1.22266 25 3S 0.84311 26 3PX 0.40016 27 3PY 0.69496 28 3PZ 0.71145 29 4XX 0.04740 30 4YY 0.01864 31 4ZZ 0.01306 32 4XY 0.00563 33 4XZ 0.01469 34 4YZ 0.00129 35 3 F 1S 1.99288 36 2S 0.96939 37 2PX 1.17789 38 2PY 1.05213 39 2PZ 1.22026 40 3S 0.79506 41 3PX 0.70804 42 3PY 0.41115 43 3PZ 0.71845 44 4XX 0.02159 45 4YY 0.04846 46 4ZZ 0.01687 47 4XY 0.00821 48 4XZ 0.00068 49 4YZ 0.01328 50 4 F 1S 1.99288 51 2S 0.96970 52 2PX 1.17656 53 2PY 1.05216 54 2PZ 1.22090 55 3S 0.79444 56 3PX 0.70800 57 3PY 0.41099 58 3PZ 0.71800 59 4XX 0.02161 60 4YY 0.04854 61 4ZZ 0.01694 62 4XY 0.00830 63 4XZ 0.00066 64 4YZ 0.01332 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.926629 0.018057 -0.201608 -0.202827 2 F 0.018057 9.306485 -0.087980 -0.084147 3 F -0.201608 -0.087980 9.427825 0.016108 4 F -0.202827 -0.084147 0.016108 9.423857 Mulliken charges: 1 1 Cl 0.459750 2 F -0.152415 3 F -0.154345 4 F -0.152990 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.459750 2 F -0.152415 3 F -0.154345 4 F -0.152990 Electronic spatial extent (au): = 209.5317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5917 Y= 0.0108 Z= 0.0000 Tot= 0.5918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3010 YY= -26.7181 ZZ= -25.5814 XY= 0.0043 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5658 YY= -0.8513 ZZ= 0.2855 XY= 0.0043 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8116 YYY= 0.0062 ZZZ= 0.0000 XYY= -1.3638 XXY= -0.0007 XXZ= 0.0000 XZZ= -1.8805 YZZ= -0.0049 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.9430 YYYY= -112.4168 ZZZZ= -20.3317 XXXY= -0.0691 XXXZ= 0.0000 YYYX= -0.0669 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.2451 XXZZ= -12.8512 YYZZ= -21.2037 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0275 N-N= 2.499557076632D+02 E-N=-2.307129293285D+03 KE= 7.597843899816D+02 Symmetry A' KE= 6.931199514953D+02 Symmetry A" KE= 6.666443848628D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.753670 136.907569 2 O -24.766115 37.070971 3 O -24.703595 37.067625 4 O -24.702338 37.067644 5 O -9.652280 21.553869 6 O -7.423788 20.485346 7 O -7.413351 20.515266 8 O -7.393401 20.569601 9 O -1.555795 3.538113 10 O -1.382092 3.791437 11 O -1.315614 4.091851 12 O -0.802207 4.040448 13 O -0.682874 3.456170 14 O -0.678338 2.625188 15 O -0.671074 3.392672 16 O -0.601038 3.032547 17 O -0.515325 3.069073 18 O -0.495344 3.295051 19 O -0.494925 3.345513 20 O -0.418635 3.776805 21 O -0.288278 3.476593 22 O -0.191912 3.722845 23 V 0.091532 2.640217 24 V 0.286326 1.709848 25 V 0.333914 2.993320 26 V 0.357570 2.071864 27 V 0.434223 3.557547 28 V 0.587265 6.022633 29 V 0.733806 3.152397 30 V 0.746423 3.381272 31 V 0.771734 3.657632 32 V 0.892313 2.970496 33 V 0.971375 2.923900 34 V 1.086063 4.280561 35 V 1.152248 4.025386 36 V 1.168853 3.952018 37 V 1.191280 4.454269 38 V 1.197662 4.048445 39 V 1.317266 4.527402 40 V 1.328252 4.415139 41 V 1.376776 4.069395 42 V 1.398050 3.107773 43 V 1.462983 3.449417 44 V 1.602449 2.728271 45 V 1.657629 2.938222 46 V 1.680851 4.836546 47 V 1.835445 3.005807 48 V 1.841460 3.897691 49 V 1.901518 3.186976 50 V 1.909481 3.049121 51 V 1.921130 3.501359 52 V 1.953912 3.571020 53 V 2.118283 3.758830 54 V 2.357216 4.085743 55 V 2.404531 4.750244 56 V 2.408457 3.916353 57 V 2.583488 4.644809 58 V 3.020193 6.529323 59 V 3.276763 7.571518 60 V 3.312898 6.889666 61 V 4.108344 11.822181 62 V 4.357758 11.722059 63 V 4.572759 14.098970 64 V 5.374647 14.785676 Total kinetic energy from orbitals= 7.597843899816D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ClF3 T optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.54294 2 Cl 1 S Cor( 2S) 1.99977 -11.62573 3 Cl 1 S Val( 3S) 1.67375 -0.77076 4 Cl 1 S Ryd( 4S) 0.08687 0.39125 5 Cl 1 S Ryd( 5S) 0.00013 4.38773 6 Cl 1 px Cor( 2p) 1.99993 -7.39877 7 Cl 1 px Val( 3p) 0.94290 -0.24869 8 Cl 1 px Ryd( 4p) 0.01450 0.54581 9 Cl 1 py Cor( 2p) 1.99992 -7.40234 10 Cl 1 py Val( 3p) 0.65383 -0.07519 11 Cl 1 py Ryd( 4p) 0.01901 1.16570 12 Cl 1 pz Cor( 2p) 1.99997 -7.38359 13 Cl 1 pz Val( 3p) 1.98576 -0.37489 14 Cl 1 pz Ryd( 4p) 0.01983 0.38656 15 Cl 1 dxy Ryd( 3d) 0.03766 0.98765 16 Cl 1 dxz Ryd( 3d) 0.01783 0.85247 17 Cl 1 dyz Ryd( 3d) 0.03105 0.95184 18 Cl 1 dx2y2 Ryd( 3d) 0.06120 1.50060 19 Cl 1 dz2 Ryd( 3d) 0.03508 1.08860 20 F 2 S Cor( 1S) 1.99993 -24.52344 21 F 2 S Val( 2S) 1.85173 -1.37438 22 F 2 S Ryd( 4S) 0.00068 3.37584 23 F 2 S Ryd( 3S) 0.00036 1.60838 24 F 2 px Val( 2p) 1.61766 -0.57014 25 F 2 px Ryd( 3p) 0.00086 2.99475 26 F 2 py Val( 2p) 1.95832 -0.51574 27 F 2 py Ryd( 3p) 0.00028 1.51524 28 F 2 pz Val( 2p) 1.97106 -0.52058 29 F 2 pz Ryd( 3p) 0.00137 1.26824 30 F 2 dxy Ryd( 3d) 0.00666 1.96692 31 F 2 dxz Ryd( 3d) 0.00719 1.93397 32 F 2 dyz Ryd( 3d) 0.00025 1.73047 33 F 2 dx2y2 Ryd( 3d) 0.01176 2.01889 34 F 2 dz2 Ryd( 3d) 0.00435 1.84274 35 F 3 S Cor( 1S) 1.99993 -24.46457 36 F 3 S Val( 2S) 1.85940 -1.30529 37 F 3 S Ryd( 3S) 0.00147 2.58022 38 F 3 S Ryd( 4S) 0.00081 2.88785 39 F 3 px Val( 2p) 1.92803 -0.46742 40 F 3 px Ryd( 3p) 0.00048 1.42904 41 F 3 py Val( 2p) 1.70049 -0.51811 42 F 3 py Ryd( 3p) 0.00073 2.84643 43 F 3 pz Val( 2p) 1.97528 -0.46855 44 F 3 pz Ryd( 3p) 0.00121 1.30763 45 F 3 dxy Ryd( 3d) 0.00629 1.99782 46 F 3 dxz Ryd( 3d) 0.00018 1.76988 47 F 3 dyz Ryd( 3d) 0.00613 1.99175 48 F 3 dx2y2 Ryd( 3d) 0.01054 2.04386 49 F 3 dz2 Ryd( 3d) 0.00390 1.87956 50 F 4 S Cor( 1S) 1.99993 -24.46594 51 F 4 S Val( 2S) 1.85929 -1.30595 52 F 4 S Ryd( 3S) 0.00148 2.58133 53 F 4 S Ryd( 4S) 0.00081 2.88740 54 F 4 px Val( 2p) 1.92701 -0.46828 55 F 4 px Ryd( 3p) 0.00047 1.42303 56 F 4 py Val( 2p) 1.70031 -0.51892 57 F 4 py Ryd( 3p) 0.00073 2.83889 58 F 4 pz Val( 2p) 1.97538 -0.46930 59 F 4 pz Ryd( 3p) 0.00120 1.30680 60 F 4 dxy Ryd( 3d) 0.00631 1.99676 61 F 4 dxz Ryd( 3d) 0.00018 1.76898 62 F 4 dyz Ryd( 3d) 0.00613 1.99124 63 F 4 dx2y2 Ryd( 3d) 0.01054 2.04210 64 F 4 dz2 Ryd( 3d) 0.00390 1.87845 WARNING: Population inversion found on atom F 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.42101 9.99959 5.25625 0.32315 15.57899 F 2 -0.43245 1.99993 7.39877 0.03375 9.43245 F 3 -0.49490 1.99993 7.46321 0.03176 9.49490 F 4 -0.49366 1.99993 7.46198 0.03175 9.49366 ======================================================================= * Total * 0.00000 15.99938 27.58021 0.42042 44.00000 Natural Population -------------------------------------------------------- Core 15.99938 ( 99.9961% of 16) Valence 27.58021 ( 98.5007% of 28) Natural Minimal Basis 43.57958 ( 99.0445% of 44) Natural Rydberg Basis 0.42042 ( 0.9555% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.67)3p( 3.58)4S( 0.09)3d( 0.18)4p( 0.05) F 2 [core]2S( 1.85)2p( 5.55)3d( 0.03) F 3 [core]2S( 1.86)2p( 5.60)3d( 0.03) F 4 [core]2S( 1.86)2p( 5.60)3d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 43.55708 0.44292 8 3 0 11 0 1 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99938 ( 99.996% of 16) Valence Lewis 27.55770 ( 98.420% of 28) ================== ============================ Total Lewis 43.55708 ( 98.993% of 44) ----------------------------------------------------- Valence non-Lewis 0.29553 ( 0.672% of 44) Rydberg non-Lewis 0.14739 ( 0.335% of 44) ================== ============================ Total non-Lewis 0.44292 ( 1.007% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.94901) BD ( 1)Cl 1 - F 2 ( 25.01%) 0.5001*Cl 1 s( 17.15%)p 4.07( 69.86%)d 0.76( 12.99%) 0.0000 0.0000 0.4127 0.0339 0.0014 0.0000 -0.8116 0.1999 0.0000 -0.0016 0.0001 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.3603 0.0026 ( 74.99%) 0.8660* F 2 s( 28.10%)p 2.52( 70.93%)d 0.03( 0.96%) 0.0000 0.5300 0.0029 -0.0093 0.8421 -0.0156 0.0067 -0.0002 0.0000 0.0000 0.0010 0.0000 0.0000 0.0843 -0.0502 2. (1.93356) BD ( 1)Cl 1 - F 3 ( 19.11%) 0.4371*Cl 1 s( 20.51%)p 2.64( 54.18%)d 1.23( 25.31%) 0.0000 -0.0001 0.1628 -0.4226 -0.0056 0.0000 -0.1661 -0.1216 0.0000 -0.6984 0.1078 0.0000 0.0000 0.0000 0.0310 0.0000 0.0000 -0.4550 -0.2124 ( 80.89%) 0.8994* F 3 s( 31.71%)p 2.13( 67.46%)d 0.03( 0.83%) 0.0000 0.5630 0.0100 -0.0077 -0.0668 0.0001 0.8185 -0.0162 0.0000 0.0000 -0.0120 0.0000 0.0000 -0.0767 -0.0473 3. (1.93335) BD ( 1)Cl 1 - F 4 ( 19.13%) 0.4373*Cl 1 s( 20.54%)p 2.64( 54.16%)d 1.23( 25.30%) 0.0000 0.0001 -0.1634 0.4227 0.0056 0.0000 0.1685 0.1212 0.0000 -0.6978 0.1074 0.0000 0.0000 0.0000 0.0331 0.0000 0.0000 0.4548 0.2123 ( 80.87%) 0.8993* F 4 s( 31.69%)p 2.13( 67.48%)d 0.03( 0.83%) 0.0000 -0.5628 -0.0101 0.0076 0.0706 -0.0001 0.8183 -0.0162 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0767 0.0473 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99977) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0001 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 6. (1.99993) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99992) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99997) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99993) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99993) CR ( 1) F 3 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 11. (1.99993) 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 12. (1.99586) LP ( 1)Cl 1 s( 76.24%)p 0.30( 22.80%)d 0.01( 0.97%) 0.0000 0.0001 0.8723 0.0381 0.0003 0.0000 0.4771 0.0185 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0611 0.0771 13. (1.99433) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9978 0.0644 0.0000 -0.0128 0.0002 0.0000 0.0000 14. (1.99578) LP ( 1) F 2 s( 71.81%)p 0.39( 28.12%)d 0.00( 0.07%) -0.0001 0.8474 -0.0014 0.0034 -0.5303 0.0036 -0.0025 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0228 0.0119 15. (1.97736) LP ( 2) F 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0093 0.0000 0.0557 0.0003 0.0000 0.0000 16. (1.96458) LP ( 3) F 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0014 0.0001 0.0000 0.0070 0.0000 -0.9984 -0.0010 0.0000 0.0000 -0.0564 0.0000 0.0000 0.0008 -0.0001 17. (1.99163) LP ( 1) F 3 s( 67.05%)p 0.49( 32.88%)d 0.00( 0.07%) -0.0001 0.8188 -0.0055 0.0026 -0.0851 -0.0014 -0.5670 0.0062 0.0000 0.0000 -0.0034 0.0000 0.0000 0.0239 0.0126 18. (1.98063) LP ( 2) F 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0093 0.0000 -0.0055 0.0509 0.0000 0.0000 19. (1.93505) LP ( 3) F 3 s( 1.17%)p83.91( 98.53%)d 0.25( 0.29%) 0.0000 0.1083 0.0009 0.0025 0.9926 0.0038 0.0069 -0.0005 0.0000 0.0000 0.0539 0.0000 0.0000 -0.0024 -0.0019 20. (1.99162) LP ( 1) F 4 s( 67.02%)p 0.49( 32.91%)d 0.00( 0.07%) -0.0001 0.8186 -0.0055 0.0025 -0.0852 -0.0014 0.5673 -0.0062 0.0000 0.0000 0.0034 0.0000 0.0000 0.0239 0.0126 21. (1.98072) LP ( 2) F 4 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0092 0.0000 -0.0054 -0.0508 0.0000 0.0000 22. (1.93422) LP ( 3) F 4 s( 1.22%)p80.50( 98.48%)d 0.24( 0.29%) 0.0000 0.1106 0.0010 0.0025 0.9923 0.0038 -0.0100 0.0005 0.0000 0.0000 -0.0540 0.0000 0.0000 -0.0027 -0.0020 23. (0.03657) RY*( 1)Cl 1 s( 0.01%)p99.99( 1.33%)d99.99( 98.66%) 0.0000 0.0000 0.0021 0.0113 -0.0004 0.0000 -0.0047 -0.0076 0.0000 -0.0607 -0.0977 0.0000 0.0000 0.0000 -0.9932 0.0000 0.0000 -0.0064 0.0057 24. (0.03105) RY*( 2)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0055 0.0000 0.0063 1.0000 0.0000 0.0000 25. (0.02565) RY*( 3)Cl 1 s( 38.56%)p 0.55( 21.35%)d 1.04( 40.09%) 0.0000 0.0000 0.1144 0.6102 -0.0157 0.0000 -0.2384 -0.3957 0.0000 0.0012 0.0047 0.0000 0.0000 0.0000 0.0162 0.0000 0.0000 -0.5085 0.3770 26. (0.02430) RY*( 4)Cl 1 s( 0.00%)p 1.00( 34.81%)d 1.87( 65.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0277 0.5894 0.0000 0.8074 -0.0083 0.0000 0.0000 27. (0.00559) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 0.0000 0.0000 0.0003 0.0024 -0.0003 0.0000 -0.0005 0.0013 0.0000 -0.1467 -0.9835 0.0000 0.0000 0.0000 0.1058 0.0000 0.0000 -0.0032 0.0009 28. (0.00479) RY*( 6)Cl 1 s( 0.00%)p 1.00( 65.20%)d 0.53( 34.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0596 0.8053 0.0000 -0.5899 -0.0008 0.0000 0.0000 29. (0.00137) RY*( 7)Cl 1 s( 23.61%)p 0.40( 9.38%)d 2.84( 67.01%) 0.0000 0.0000 0.0462 0.3873 -0.2897 0.0000 0.0126 -0.3061 0.0000 0.0002 -0.0004 0.0000 0.0000 0.0000 0.0016 0.0000 0.0000 0.1157 -0.8104 30. (0.00077) RY*( 8)Cl 1 s( 10.26%)p 6.62( 68.00%)d 2.12( 21.74%) 0.0000 0.0000 0.0010 0.3079 -0.0887 0.0000 0.0271 0.8242 0.0000 0.0003 0.0029 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.4246 -0.1926 31. (0.00000) RY*( 9)Cl 1 s( 93.11%)p 0.00( 0.06%)d 0.07( 6.83%) 32. (0.00226) RY*( 1) F 2 s( 0.00%)p 1.00( 53.22%)d 0.88( 46.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0313 0.7289 0.0000 -0.6839 -0.0071 0.0000 0.0000 33. (0.00123) RY*( 2) F 2 s( 50.22%)p 0.76( 38.11%)d 0.23( 11.66%) 0.0000 0.0020 0.6748 0.2163 0.0061 0.6173 0.0002 -0.0016 0.0000 0.0000 -0.0030 0.0000 0.0000 -0.1432 -0.3101 34. (0.00052) RY*( 3) F 2 s( 46.83%)p 0.42( 19.87%)d 0.71( 33.30%) 0.0000 0.0149 -0.3480 0.5890 0.0473 0.4429 -0.0038 -0.0169 0.0000 0.0000 0.0712 0.0000 0.0000 -0.0703 0.5683 35. (0.00045) RY*( 4) F 2 s( 0.18%)p79.73( 14.40%)d99.99( 85.42%) 0.0000 0.0009 -0.0225 0.0361 0.0027 0.0246 0.0525 -0.3750 0.0000 0.0000 -0.9236 0.0000 0.0000 0.0032 0.0348 36. (0.00025) RY*( 5) F 2 s( 0.03%)p99.99( 85.93%)d99.99( 14.04%) 0.0000 0.0005 -0.0035 0.0179 0.0013 0.0218 0.0201 0.9265 0.0000 0.0000 -0.3722 0.0000 0.0000 0.0176 0.0388 37. (0.00025) RY*( 6) F 2 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 0.0002 0.0011 0.0000 -0.0092 1.0000 0.0000 0.0000 38. (0.00019) RY*( 7) F 2 s( 25.30%)p 0.05( 1.22%)d 2.90( 73.48%) 0.0000 -0.0075 0.3990 -0.3062 -0.0295 0.1035 -0.0005 -0.0250 0.0000 0.0000 0.0145 0.0000 0.0000 0.6478 0.5612 39. (0.00009) RY*( 8) F 2 s( 18.31%)p 0.12( 2.17%)d 4.34( 79.52%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 47.08%)d 1.12( 52.92%) 41. (0.00000) RY*(10) F 2 s( 59.21%)p 0.67( 39.55%)d 0.02( 1.24%) 42. (0.00207) RY*( 1) F 3 s( 55.68%)p 0.26( 14.62%)d 0.53( 29.70%) 0.0000 0.0112 0.6304 0.3992 0.0163 0.2222 0.0331 0.3089 0.0000 0.0000 -0.3481 0.0000 0.0000 0.4149 0.0605 43. (0.00202) RY*( 2) F 3 s( 0.00%)p 1.00( 50.19%)d 0.99( 49.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.7079 0.0000 -0.1281 -0.6940 0.0000 0.0000 44. (0.00112) RY*( 3) F 3 s( 72.36%)p 0.09( 6.41%)d 0.29( 21.23%) 0.0000 -0.0155 0.6048 -0.5980 0.0027 0.2363 -0.0544 -0.0726 0.0000 0.0000 -0.0372 0.0000 0.0000 -0.4134 -0.2000 45. (0.00039) RY*( 4) F 3 s( 7.31%)p12.03( 87.98%)d 0.64( 4.71%) 0.0000 -0.0003 0.2476 -0.1086 -0.0068 -0.8242 0.0014 0.4478 0.0000 0.0000 0.1845 0.0000 0.0000 0.0080 -0.1141 46. (0.00023) RY*( 5) F 3 s( 1.16%)p18.22( 21.13%)d67.00( 77.71%) 0.0000 0.0128 0.0955 -0.0482 -0.0401 0.3060 0.0338 0.3390 0.0000 0.0000 0.7093 0.0000 0.0000 0.0024 0.5235 47. (0.00010) RY*( 6) F 3 s( 0.00%)p 1.00( 5.28%)d17.96( 94.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 -0.2281 0.0000 0.8892 -0.3957 0.0000 0.0000 48. (0.00005) RY*( 7) F 3 s( 0.00%)p 1.00( 44.79%)d 1.23( 55.21%) 49. (0.00005) RY*( 8) F 3 s( 35.53%)p 0.14( 4.83%)d 1.68( 59.64%) 50. (0.00002) RY*( 9) F 3 s( 13.73%)p 1.18( 16.17%)d 5.10( 70.10%) 51. (0.00000) RY*(10) F 3 s( 14.29%)p 3.50( 50.00%)d 2.50( 35.71%) 52. (0.00206) RY*( 1) F 4 s( 55.88%)p 0.26( 14.57%)d 0.53( 29.56%) 0.0000 0.0111 0.6319 0.3992 0.0163 0.2218 -0.0329 -0.3085 0.0000 0.0000 0.3472 0.0000 0.0000 0.4139 0.0607 53. (0.00201) RY*( 2) F 4 s( 0.00%)p 1.00( 49.70%)d 1.01( 50.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0283 0.7044 0.0000 -0.1255 0.6980 0.0000 0.0000 54. (0.00112) RY*( 3) F 4 s( 72.95%)p 0.08( 5.83%)d 0.29( 21.22%) 0.0000 -0.0155 0.6094 -0.5982 0.0023 0.2250 0.0543 0.0687 0.0000 0.0000 0.0302 0.0000 0.0000 -0.4142 -0.1994 55. (0.00037) RY*( 4) F 4 s( 6.47%)p13.77( 89.11%)d 0.68( 4.42%) 0.0000 -0.0003 0.2329 -0.1022 -0.0060 -0.8293 -0.0015 -0.4509 0.0000 0.0000 -0.1697 0.0000 0.0000 0.0119 -0.1235 56. (0.00022) RY*( 5) F 4 s( 1.20%)p17.42( 20.97%)d64.64( 77.83%) 0.0000 0.0130 0.0944 -0.0544 -0.0401 0.2903 -0.0344 -0.3502 0.0000 0.0000 -0.7073 0.0000 0.0000 0.0063 0.5272 57. (0.00010) RY*( 6) F 4 s( 0.00%)p 1.00( 5.95%)d15.82( 94.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0275 -0.2423 0.0000 0.8826 0.4020 0.0000 0.0000 58. (0.00005) RY*( 7) F 4 s( 0.00%)p 1.00( 44.61%)d 1.24( 55.39%) 59. (0.00005) RY*( 8) F 4 s( 35.62%)p 0.14( 4.97%)d 1.67( 59.41%) 60. (0.00002) RY*( 9) F 4 s( 13.59%)p 1.17( 15.87%)d 5.19( 70.54%) 61. (0.00000) RY*(10) F 4 s( 14.36%)p 3.47( 49.80%)d 2.49( 35.83%) 62. (0.11190) BD*( 1)Cl 1 - F 2 ( 74.99%) 0.8660*Cl 1 s( 17.15%)p 4.07( 69.86%)d 0.76( 12.99%) 0.0000 0.0000 0.4127 0.0339 0.0014 0.0000 -0.8116 0.1999 0.0000 -0.0016 0.0001 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.3603 0.0026 ( 25.01%) -0.5001* F 2 s( 28.10%)p 2.52( 70.93%)d 0.03( 0.96%) 0.0000 0.5300 0.0029 -0.0093 0.8421 -0.0156 0.0067 -0.0002 0.0000 0.0000 0.0010 0.0000 0.0000 0.0843 -0.0502 63. (0.09177) BD*( 1)Cl 1 - F 3 ( 80.89%) 0.8994*Cl 1 s( 20.51%)p 2.64( 54.18%)d 1.23( 25.31%) 0.0000 -0.0001 0.1628 -0.4226 -0.0056 0.0000 -0.1661 -0.1216 0.0000 -0.6984 0.1078 0.0000 0.0000 0.0000 0.0310 0.0000 0.0000 -0.4550 -0.2124 ( 19.11%) -0.4371* F 3 s( 31.71%)p 2.13( 67.46%)d 0.03( 0.83%) 0.0000 0.5630 0.0100 -0.0077 -0.0668 0.0001 0.8185 -0.0162 0.0000 0.0000 -0.0120 0.0000 0.0000 -0.0767 -0.0473 64. (0.09185) BD*( 1)Cl 1 - F 4 ( 80.87%) 0.8993*Cl 1 s( 20.54%)p 2.64( 54.16%)d 1.23( 25.30%) 0.0000 0.0001 -0.1634 0.4227 0.0056 0.0000 0.1685 0.1212 0.0000 -0.6978 0.1074 0.0000 0.0000 0.0000 0.0331 0.0000 0.0000 0.4548 0.2123 ( 19.13%) -0.4373* F 4 s( 31.69%)p 2.13( 67.48%)d 0.03( 0.83%) 0.0000 -0.5628 -0.0101 0.0076 0.0706 -0.0001 0.8183 -0.0162 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0767 0.0473 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 90.0 270.0 90.0 64.0 154.0 90.0 94.8 4.8 3. BD ( 1)Cl 1 - F 4 90.0 90.0 90.0 296.1 153.9 90.0 265.0 5.0 13. LP ( 2)Cl 1 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 1) F 2 -- -- 90.0 180.3 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 270.4 -- -- -- -- 17. LP ( 1) F 3 -- -- 90.0 261.2 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 0.4 -- -- -- -- 20. LP ( 1) F 4 -- -- 90.0 98.8 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 359.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 25. RY*( 3)Cl 1 3.61 1.89 0.074 1. BD ( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 0.62 2.71 0.037 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.37 2.03 0.063 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 32.11 1.97 0.227 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 32.14 1.97 0.227 2. BD ( 1)Cl 1 - F 3 / 25. RY*( 3)Cl 1 2.53 1.74 0.060 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.11 1.89 0.057 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 27.57 1.60 0.189 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 70.10 1.83 0.321 3. BD ( 1)Cl 1 - F 4 / 25. RY*( 3)Cl 1 2.55 1.74 0.060 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.11 1.89 0.057 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 27.56 1.60 0.189 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 70.28 1.83 0.322 5. CR ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 0.85 12.10 0.093 9. CR ( 1) F 2 / 25. RY*( 3)Cl 1 2.03 25.14 0.203 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.21 25.22 0.159 9. CR ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.18 25.22 0.158 10. CR ( 1) F 3 / 27. RY*( 5)Cl 1 0.81 25.60 0.129 10. CR ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 0.74 24.94 0.125 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 6.97 25.16 0.383 11. CR ( 1) F 4 / 27. RY*( 5)Cl 1 0.81 25.60 0.128 11. CR ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 0.72 24.94 0.123 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 6.99 25.17 0.383 12. LP ( 1)Cl 1 / 42. RY*( 1) F 3 1.45 2.97 0.059 12. LP ( 1)Cl 1 / 44. RY*( 3) F 3 0.76 3.76 0.048 12. LP ( 1)Cl 1 / 52. RY*( 1) F 4 1.46 2.97 0.059 12. LP ( 1)Cl 1 / 54. RY*( 3) F 4 0.75 3.77 0.048 12. LP ( 1)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.95 1.19 0.044 12. LP ( 1)Cl 1 / 63. BD*( 1)Cl 1 - F 3 0.92 1.42 0.033 12. LP ( 1)Cl 1 / 64. BD*( 1)Cl 1 - F 4 0.91 1.42 0.033 13. LP ( 2)Cl 1 / 32. RY*( 1) F 2 2.20 1.74 0.055 13. LP ( 2)Cl 1 / 43. RY*( 2) F 3 1.92 1.81 0.053 13. LP ( 2)Cl 1 / 53. RY*( 2) F 4 1.92 1.81 0.053 14. LP ( 1) F 2 / 25. RY*( 3)Cl 1 3.88 1.73 0.074 14. LP ( 1) F 2 / 29. RY*( 7)Cl 1 0.73 2.55 0.038 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.85 1.81 0.053 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.79 1.81 0.052 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 17.23 1.16 0.126 15. LP ( 2) F 2 / 28. RY*( 6)Cl 1 1.86 1.13 0.041 15. LP ( 2) F 2 / 40. RY*( 9) F 2 0.76 2.37 0.038 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 10.22 1.50 0.111 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 9.04 1.22 0.095 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 9.04 1.22 0.095 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 2.30 2.16 0.063 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.77 1.49 0.047 17. LP ( 1) F 3 / 63. BD*( 1)Cl 1 - F 3 0.87 1.72 0.035 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 15.41 1.72 0.149 18. LP ( 2) F 3 / 24. RY*( 2)Cl 1 14.04 1.42 0.127 18. LP ( 2) F 3 / 28. RY*( 6)Cl 1 0.98 1.08 0.029 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 13.29 1.46 0.125 19. LP ( 3) F 3 / 25. RY*( 3)Cl 1 0.87 1.10 0.028 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 12.16 0.95 0.097 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 1.71 1.18 0.040 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 2.29 2.16 0.063 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 1.72 1.49 0.046 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 15.43 1.72 0.149 20. LP ( 1) F 4 / 64. BD*( 1)Cl 1 - F 4 0.87 1.72 0.035 21. LP ( 2) F 4 / 24. RY*( 2)Cl 1 13.89 1.42 0.126 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 0.59 1.11 0.023 21. LP ( 2) F 4 / 28. RY*( 6)Cl 1 0.99 1.08 0.029 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 13.52 1.46 0.126 22. LP ( 3) F 4 / 25. RY*( 3)Cl 1 0.62 1.10 0.024 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 12.38 0.95 0.098 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 1.76 1.18 0.041 62. BD*( 1)Cl 1 - F 2 / 25. RY*( 3)Cl 1 88.28 0.15 0.387 62. BD*( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 0.82 0.96 0.106 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 1.52 0.29 0.079 62. BD*( 1)Cl 1 - F 2 / 34. RY*( 3) F 2 0.74 1.83 0.139 62. BD*( 1)Cl 1 - F 2 / 38. RY*( 7) F 2 0.66 1.41 0.115 62. BD*( 1)Cl 1 - F 2 / 39. RY*( 8) F 2 0.76 1.97 0.146 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 20.03 0.23 0.189 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 20.60 0.23 0.192 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.94901 -1.27494 64(g),63(g),25(g),30(g) 29(g) 2. BD ( 1)Cl 1 - F 3 1.93356 -1.12694 64(g),62(g),25(g),30(g) 3. BD ( 1)Cl 1 - F 4 1.93335 -1.12742 63(g),62(g),25(g),30(g) 4. CR ( 1)Cl 1 2.00000 -99.54294 5. CR ( 2)Cl 1 1.99977 -11.62559 62(g) 6. CR ( 3)Cl 1 1.99993 -7.39876 7. CR ( 4)Cl 1 1.99992 -7.40232 8. CR ( 5)Cl 1 1.99997 -7.38356 9. CR ( 1) F 2 1.99993 -24.52379 25(v),63(v),64(v) 10. CR ( 1) F 3 1.99993 -24.46508 64(v),27(v),62(v) 11. CR ( 1) F 4 1.99993 -24.46646 63(v),27(v),62(v) 12. LP ( 1)Cl 1 1.99586 -0.72410 62(g),52(v),42(v),63(g) 64(g),44(v),54(v),25(g) 13. LP ( 2)Cl 1 1.99433 -0.37668 32(v),43(v),53(v) 14. LP ( 1) F 2 1.99578 -1.11169 25(v),63(v),64(v),29(v) 15. LP ( 2) F 2 1.97736 -0.52457 26(v),28(v),40(g) 16. LP ( 3) F 2 1.96458 -0.52019 23(v),64(v),63(v) 17. LP ( 1) F 3 1.99163 -1.02344 64(v),27(v),62(v),63(g) 18. LP ( 2) F 3 1.98063 -0.47179 24(v),28(v) 19. LP ( 3) F 3 1.93505 -0.47868 23(v),62(v),64(v),25(v) 20. LP ( 1) F 4 1.99162 -1.02394 63(v),27(v),62(v),64(g) 21. LP ( 2) F 4 1.98072 -0.47255 24(v),28(v),26(v) 22. LP ( 3) F 4 1.93422 -0.47990 23(v),62(v),63(v),25(v) 23. RY*( 1)Cl 1 0.03657 0.97931 24. RY*( 2)Cl 1 0.03105 0.95181 25. RY*( 3)Cl 1 0.02565 0.61720 26. RY*( 4)Cl 1 0.02430 0.63688 27. RY*( 5)Cl 1 0.00559 1.13221 28. RY*( 6)Cl 1 0.00479 0.60392 29. RY*( 7)Cl 1 0.00137 1.43501 30. RY*( 8)Cl 1 0.00077 0.75926 31. RY*( 9)Cl 1 0.00000 4.01230 32. RY*( 1) F 2 0.00226 1.36358 33. RY*( 2) F 2 0.00123 2.53456 34. RY*( 3) F 2 0.00052 2.29887 35. RY*( 4) F 2 0.00045 2.11458 36. RY*( 5) F 2 0.00025 1.37494 37. RY*( 6) F 2 0.00025 1.73047 38. RY*( 7) F 2 0.00019 1.88083 39. RY*( 8) F 2 0.00009 2.44179 40. RY*( 9) F 2 0.00000 1.84263 41. RY*( 10) F 2 0.00000 2.68426 42. RY*( 1) F 3 0.00207 2.25064 43. RY*( 2) F 3 0.00202 1.43349 44. RY*( 3) F 3 0.00112 3.03640 45. RY*( 4) F 3 0.00039 1.77684 46. RY*( 5) F 3 0.00023 1.92502 47. RY*( 6) F 3 0.00010 1.81420 48. RY*( 7) F 3 0.00005 1.82482 49. RY*( 8) F 3 0.00005 3.01382 50. RY*( 9) F 3 0.00002 1.71032 51. RY*( 10) F 3 0.00000 1.95670 52. RY*( 1) F 4 0.00206 2.24625 53. RY*( 2) F 4 0.00201 1.43612 54. RY*( 3) F 4 0.00112 3.04268 55. RY*( 4) F 4 0.00037 1.77090 56. RY*( 5) F 4 0.00022 1.91394 57. RY*( 6) F 4 0.00010 1.81426 58. RY*( 7) F 4 0.00005 1.81989 59. RY*( 8) F 4 0.00005 3.02189 60. RY*( 9) F 4 0.00002 1.71688 61. RY*( 10) F 4 0.00000 1.94042 62. BD*( 1)Cl 1 - F 2 0.11190 0.47043 25(g),64(g),63(g),30(g) 29(g),39(g),34(g),38(g) 63. BD*( 1)Cl 1 - F 3 0.09177 0.69937 64. BD*( 1)Cl 1 - F 4 0.09185 0.69876 ------------------------------- Total Lewis 43.55708 ( 98.9934%) Valence non-Lewis 0.29553 ( 0.6717%) Rydberg non-Lewis 0.14739 ( 0.3350%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002343595 -0.581596215 0.000000000 2 9 -0.000501615 0.583172249 0.000000000 3 9 -0.651538989 -0.004684239 0.000000000 4 9 0.649697009 0.003108205 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.651538989 RMS 0.356486399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.651550191 RMS 0.385155038 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 2.12378 R2 0.00000 2.12378 R3 0.00000 0.00000 2.12378 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.05661 A4 0.00000 0.05661 D1 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.03845 0.12107 0.25000 2.12378 2.12378 Eigenvalues --- 2.12378 RFO step: Lambda=-4.59455726D-01 EMin= 3.84525915D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.10240708 RMS(Int)= 0.00015850 Iteration 2 RMS(Cart)= 0.00021240 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 0.58316 0.00000 0.16055 0.16055 2.61720 R2 2.45664 0.65155 0.00000 0.17938 0.17938 2.63603 R3 2.45664 0.64970 0.00000 0.17887 0.17887 2.63552 A1 1.56626 0.00542 0.00000 0.00558 0.00558 1.57184 A2 1.57533 -0.00414 0.00000 -0.00401 -0.00401 1.57133 A3 3.14159 0.00129 0.00000 0.00158 0.00158 3.14317 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.651550 0.000450 NO RMS Force 0.385155 0.000300 NO Maximum Displacement 0.181207 0.001800 NO RMS Displacement 0.102424 0.001200 NO Predicted change in Energy=-2.312434D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001025 -0.286598 0.000000 2 9 0 -0.004597 1.098351 0.000000 3 9 0 -1.393881 -0.293716 0.000000 4 9 0 1.395672 -0.281680 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.384961 0.000000 3 F 1.394925 1.966713 0.000000 4 F 1.394655 1.966021 2.789579 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.282838 0.000000 2 9 0 -0.000269 -1.102123 0.000000 3 9 0 1.394924 0.284022 0.000000 4 9 0 -1.394655 0.283852 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4648869 6.8367967 4.9133996 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 233.5165821513 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 4.98D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\pesmith_ClF3_T_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707570 0.000000 0.000000 -0.706643 Ang= -89.92 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.223474977 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001001905 -0.346033320 0.000000000 2 9 -0.001505220 0.328689643 0.000000000 3 9 -0.377875223 0.007124597 0.000000000 4 9 0.378378538 0.010219081 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.378378538 RMS 0.206940894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.378412225 RMS 0.222026480 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.52D-01 DEPred=-2.31D-01 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.98251 R2 -0.17730 1.90477 R3 -0.17983 -0.22165 1.89953 A1 0.02235 0.02394 0.02371 0.25131 A2 0.00825 0.00895 0.00888 0.00035 0.25008 A3 0.03114 0.03349 0.03319 0.00166 0.00043 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.05871 A4 0.00000 0.05661 D1 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11790700 RMS(Int)= 0.08995841 Iteration 2 RMS(Cart)= 0.08743553 RMS(Int)= 0.00001610 Iteration 3 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61720 0.32869 0.32110 0.00000 0.32110 2.93830 R2 2.63603 0.37783 0.35876 0.00000 0.35876 2.99479 R3 2.63552 0.37841 0.35775 0.00000 0.35775 2.99326 A1 1.57184 -0.00810 0.01116 0.00000 0.01116 1.58300 A2 1.57133 -0.00766 -0.00801 0.00000 -0.00801 1.56332 A3 3.14317 -0.01576 0.00315 0.00000 0.00315 3.14632 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.378412 0.000450 NO RMS Force 0.222026 0.000300 NO Maximum Displacement 0.363228 0.001800 NO RMS Displacement 0.204952 0.001200 NO Predicted change in Energy=-9.925495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.001388 -0.327756 0.000000 2 9 0 0.003139 1.227119 0.000000 3 9 0 -1.586093 -0.342484 0.000000 4 9 0 1.582562 -0.320523 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.554882 0.000000 3 F 1.584774 2.233677 0.000000 4 F 1.583966 2.211283 3.168731 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.316511 0.000000 2 9 0 -0.000737 -1.238371 0.000000 3 9 0 1.584665 0.335100 0.000000 4 9 0 -1.583928 0.305417 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8350902 5.2982502 3.8311015 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 206.3749419038 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.12D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\pesmith_ClF3_T_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003303 Ang= -0.38 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.435588287 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001420387 -0.086231374 0.000000000 2 9 -0.002536382 0.068792967 0.000000000 3 9 -0.094784591 0.009400001 0.000000000 4 9 0.095900586 0.008038405 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.095900586 RMS 0.050423862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095936195 RMS 0.054097154 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.75126 R2 -0.42280 1.64423 R3 -0.42147 -0.47805 1.64722 A1 0.00191 0.00201 0.00200 0.25007 A2 -0.00071 -0.00073 -0.00073 -0.00004 0.25002 A3 0.00174 0.00189 0.00188 0.00003 -0.00002 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.05663 A4 0.00000 0.05661 D1 0.00000 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.619 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.03226. Iteration 1 RMS(Cart)= 0.11807748 RMS(Int)= 0.09678651 Iteration 2 RMS(Cart)= 0.09404513 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93830 0.06879 0.33147 0.00000 0.33147 3.26977 R2 2.99479 0.09469 0.37034 0.00000 0.37034 3.36513 R3 2.99326 0.09594 0.36929 0.00000 0.36929 3.36255 A1 1.58300 -0.01294 0.01152 0.00000 0.01152 1.59452 A2 1.56332 -0.00490 -0.00827 0.00000 -0.00827 1.55505 A3 3.14632 -0.01785 0.00325 0.00000 0.00325 3.14957 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.095936 0.000450 NO RMS Force 0.054097 0.000300 NO Maximum Displacement 0.376101 0.001800 NO RMS Displacement 0.211712 0.001200 NO Predicted change in Energy=-5.934006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.004533 -0.369906 0.000000 2 9 0 0.013044 1.360291 0.000000 3 9 0 -1.785117 -0.394065 0.000000 4 9 0 1.774825 -0.359963 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.730286 0.000000 3 F 1.780748 2.512200 0.000000 4 F 1.779386 2.462345 3.560106 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.351012 0.000000 2 9 0 -0.001091 -1.379274 0.000000 3 9 0 1.780273 0.392136 0.000000 4 9 0 -1.779182 0.324115 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1576628 4.1966286 3.0496078 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 184.2693556895 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.04D-02 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\pesmith_ClF3_T_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003500 Ang= -0.40 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.459372391 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002485527 0.023332173 0.000000000 2 9 -0.002920089 -0.033872877 0.000000000 3 9 0.019285535 0.006703721 0.000000000 4 9 -0.018850973 0.003836983 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033872877 RMS 0.014414750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033900793 RMS 0.016271238 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.60409 R2 -0.58121 1.47377 R3 -0.57868 -0.64719 1.47942 A1 -0.00501 -0.00558 -0.00559 0.25006 A2 -0.00106 -0.00117 -0.00119 0.00009 0.25009 A3 -0.00553 -0.00614 -0.00618 0.00015 0.00017 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.05694 A4 0.00000 0.05661 D1 0.00000 0.00000 0.00230 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03845 0.12066 0.24954 0.31105 2.12378 Eigenvalues --- 2.12379 RFO step: Lambda=-2.54740846D-03 EMin= 3.84478248D-02 Quartic linear search produced a step of -0.32238. Iteration 1 RMS(Cart)= 0.11095872 RMS(Int)= 0.00333826 Iteration 2 RMS(Cart)= 0.00353395 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26977 -0.03390 -0.10686 -0.00846 -0.11531 3.15445 R2 3.36513 -0.01937 -0.11939 -0.00085 -0.12024 3.24489 R3 3.36255 -0.01883 -0.11905 -0.00046 -0.11951 3.24304 A1 1.59452 -0.01003 -0.00371 -0.07345 -0.07716 1.51736 A2 1.55505 -0.00161 0.00267 -0.03781 -0.03515 1.51990 A3 3.14957 -0.01164 -0.00105 -0.11126 -0.11231 3.03726 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033901 0.000450 NO RMS Force 0.016271 0.000300 NO Maximum Displacement 0.177682 0.001800 NO RMS Displacement 0.110521 0.001200 NO Predicted change in Energy=-3.217046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.002282 -0.402973 0.000000 2 9 0 -0.006894 1.266265 0.000000 3 9 0 -1.712866 -0.320687 0.000000 4 9 0 1.715697 -0.306248 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.669264 0.000000 3 F 1.717122 2.329970 0.000000 4 F 1.716143 2.332406 3.428594 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.378058 0.000000 2 9 0 -0.000677 -1.291206 0.000000 3 9 0 1.714633 0.285649 0.000000 4 9 0 -1.713956 0.291448 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6869218 4.5258230 3.3358284 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 192.1074623883 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 9.66D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\pesmith_ClF3_T_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 0.007576 Ang= 0.87 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.465093865 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000592417 0.006372808 0.000000000 2 9 0.000296851 -0.007195747 0.000000000 3 9 -0.004317150 0.000259482 0.000000000 4 9 0.004612716 0.000563457 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007195747 RMS 0.003330794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007197270 RMS 0.003401402 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -5.72D-03 DEPred=-3.22D-03 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4603D-01 Trust test= 1.78D+00 RLast= 2.49D-01 DXMaxT set to 7.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.53142 R2 -0.61470 1.45520 R3 -0.61069 -0.66529 1.46174 A1 -0.03857 -0.01544 -0.01455 0.23096 A2 -0.02790 -0.01250 -0.01186 -0.01594 0.24033 A3 0.00854 0.00671 0.00647 0.00915 -0.00060 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.07133 A4 0.00000 0.05661 D1 0.00000 0.00000 0.00230 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03745 0.12311 0.22211 0.25322 2.10420 Eigenvalues --- 2.12379 RFO step: Lambda=-5.05510551D-05 EMin= 3.74480636D-02 Quartic linear search produced a step of -0.01409. Iteration 1 RMS(Cart)= 0.00345047 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.03D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15445 -0.00720 0.00162 -0.00263 -0.00101 3.15344 R2 3.24489 0.00432 0.00169 0.00298 0.00467 3.24956 R3 3.24304 0.00464 0.00168 0.00312 0.00481 3.24785 A1 1.51736 0.00021 0.00109 -0.00121 -0.00012 1.51723 A2 1.51990 -0.00060 0.00050 -0.00386 -0.00336 1.51654 A3 3.03726 -0.00038 0.00158 -0.00507 -0.00349 3.03377 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007197 0.000450 NO RMS Force 0.003401 0.000300 NO Maximum Displacement 0.005393 0.001800 NO RMS Displacement 0.003452 0.001200 NO Predicted change in Energy=-2.670667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001786 -0.404406 0.000000 2 9 0 -0.005373 1.264310 0.000000 3 9 0 -1.715720 -0.319713 0.000000 4 9 0 1.717527 -0.303835 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.668731 0.000000 3 F 1.719593 2.331183 0.000000 4 F 1.718686 2.329691 3.433284 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.379227 0.000000 2 9 0 -0.000873 -1.289503 0.000000 3 9 0 1.717078 0.286269 0.000000 4 9 0 -1.716205 0.286916 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7173107 4.5134713 3.3312021 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9801629594 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 9.71D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\pesmith_ClF3_T_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000534 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -759.465139219 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000309863 0.006799414 0.000000000 2 9 -0.000059966 -0.006997783 0.000000000 3 9 -0.003193335 0.000117221 0.000000000 4 9 0.003563164 0.000081148 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006997783 RMS 0.003138663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006997462 RMS 0.002998961 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.54D-05 DEPred=-2.67D-05 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-03 DXNew= 1.2547D+00 2.4997D-02 Trust test= 1.70D+00 RLast= 8.33D-03 DXMaxT set to 7.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.52226 R2 -0.04592 1.19746 R3 0.00235 -0.95199 1.14440 A1 -0.04803 0.01074 0.01163 0.20888 A2 -0.12333 -0.00305 0.00566 -0.04839 0.26284 A3 -0.03113 -0.01625 -0.01281 0.00749 0.02555 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.10667 A4 0.00000 0.05661 D1 0.00000 0.00000 0.00230 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03742 0.12847 0.21483 0.27766 0.55901 Eigenvalues --- 2.12404 RFO step: Lambda=-9.42196352D-05 EMin= 3.74178373D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00764007 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.61D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15344 -0.00700 -0.00202 -0.01071 -0.01272 3.14072 R2 3.24956 0.00320 0.00934 0.00225 0.01159 3.26115 R3 3.24785 0.00356 0.00961 0.00274 0.01235 3.26020 A1 1.51723 -0.00005 -0.00025 -0.00077 -0.00102 1.51621 A2 1.51654 0.00023 -0.00673 0.00563 -0.00110 1.51544 A3 3.03377 0.00018 -0.00698 0.00486 -0.00212 3.03165 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006997 0.000450 NO RMS Force 0.002999 0.000300 NO Maximum Displacement 0.011891 0.001800 NO RMS Displacement 0.007642 0.001200 NO Predicted change in Energy=-9.158869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001660 -0.403807 0.000000 2 9 0 -0.005382 1.258177 0.000000 3 9 0 -1.721878 -0.316962 0.000000 4 9 0 1.723819 -0.301051 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.661999 0.000000 3 F 1.725725 2.329683 0.000000 4 F 1.725222 2.328375 3.445734 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.378737 0.000000 2 9 0 -0.000517 -1.283262 0.000000 3 9 0 1.723125 0.284054 0.000000 4 9 0 -1.722609 0.283815 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8386812 4.4809133 3.3216146 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8080350559 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 9.84D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\pesmith_ClF3_T_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000130 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -759.465260665 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000142498 0.005082552 0.000000000 2 9 -0.000074411 -0.004357733 0.000000000 3 9 -0.000788719 -0.000327608 0.000000000 4 9 0.001005628 -0.000397211 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005082552 RMS 0.001973712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004357378 RMS 0.001650222 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.21D-04 DEPred=-9.16D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.2547D+00 6.4020D-02 Trust test= 1.33D+00 RLast= 2.13D-02 DXMaxT set to 7.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23673 R2 -0.01926 1.19676 R3 0.04487 -0.95254 1.14330 A1 -0.01690 -0.01555 -0.01726 0.20800 A2 -0.02656 -0.02053 -0.01636 -0.05830 0.24690 A3 0.00292 -0.01758 -0.01599 0.01232 0.02190 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.11234 A4 0.00000 0.05661 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03729 0.13346 0.21252 0.25529 0.29134 Eigenvalues --- 2.12403 RFO step: Lambda=-4.39763418D-05 EMin= 3.72940038D-02 Quartic linear search produced a step of 0.77527. Iteration 1 RMS(Cart)= 0.00578757 RMS(Int)= 0.00000901 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14072 -0.00436 -0.00986 -0.00892 -0.01879 3.12194 R2 3.26115 0.00077 0.00898 -0.00317 0.00582 3.26696 R3 3.26020 0.00098 0.00958 -0.00294 0.00663 3.26683 A1 1.51621 0.00030 -0.00079 0.00392 0.00313 1.51934 A2 1.51544 0.00059 -0.00085 0.00383 0.00297 1.51841 A3 3.03165 0.00089 -0.00164 0.00775 0.00610 3.03775 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004357 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.009501 0.001800 NO RMS Displacement 0.005785 0.001200 NO Predicted change in Energy=-5.023740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001496 -0.398779 0.000000 2 9 0 -0.005367 1.253264 0.000000 3 9 0 -1.725374 -0.317037 0.000000 4 9 0 1.727465 -0.301091 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.652058 0.000000 3 F 1.728803 2.329006 0.000000 4 F 1.728731 2.327816 3.452875 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.374623 0.000000 2 9 0 -0.000140 -1.277435 0.000000 3 9 0 1.726507 0.285562 0.000000 4 9 0 -1.726368 0.284251 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9607813 4.4623976 3.3194952 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9064149723 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 9.87D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\pesmith_ClF3_T_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000152 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -759.465315072 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000042232 0.000713065 0.000000000 2 9 -0.000101703 -0.000216623 0.000000000 3 9 0.000161452 -0.000200029 0.000000000 4 9 -0.000101982 -0.000296413 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713065 RMS 0.000246957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525257 RMS 0.000263410 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -5.44D-05 DEPred=-5.02D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.2547D+00 6.6179D-02 Trust test= 1.08D+00 RLast= 2.21D-02 DXMaxT set to 7.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23082 R2 -0.02810 1.19315 R3 0.03834 -0.95606 1.13974 A1 0.00336 -0.01440 -0.01723 0.19951 A2 0.01061 -0.01605 -0.01307 -0.07178 0.23538 A3 0.01019 -0.01518 -0.01412 0.00813 0.01216 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.11163 A4 0.00000 0.05661 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03723 0.11980 0.22271 0.23197 0.29092 Eigenvalues --- 2.12404 RFO step: Lambda=-2.94326160D-06 EMin= 3.72257367D-02 Quartic linear search produced a step of 0.07335. Iteration 1 RMS(Cart)= 0.00206649 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.95D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12194 -0.00022 -0.00138 0.00017 -0.00121 3.12073 R2 3.26696 -0.00017 0.00043 -0.00058 -0.00015 3.26681 R3 3.26683 -0.00012 0.00049 -0.00058 -0.00009 3.26674 A1 1.51934 0.00010 0.00023 0.00127 0.00150 1.52085 A2 1.51841 0.00042 0.00022 0.00213 0.00235 1.52076 A3 3.03775 0.00053 0.00045 0.00340 0.00385 3.04161 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.003449 0.001800 NO RMS Displacement 0.002066 0.001200 NO Predicted change in Energy=-1.744568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001605 -0.396954 0.000000 2 9 0 -0.005775 1.254447 0.000000 3 9 0 -1.725331 -0.318356 0.000000 4 9 0 1.727720 -0.302779 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651418 0.000000 3 F 1.728724 2.330361 0.000000 4 F 1.728682 2.330227 3.453086 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.373130 0.000000 2 9 0 -0.000044 -1.278287 0.000000 3 9 0 1.726565 0.286769 0.000000 4 9 0 -1.726521 0.286717 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9467496 4.4618528 3.3182728 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8983852812 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 9.86D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\pesmith_ClF3_T_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000126 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -759.465316869 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008542 0.000059002 0.000000000 2 9 -0.000009686 -0.000044573 0.000000000 3 9 0.000081434 -0.000002617 0.000000000 4 9 -0.000063206 -0.000011812 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081434 RMS 0.000036977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081468 RMS 0.000040704 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.80D-06 DEPred=-1.74D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-03 DXNew= 1.2547D+00 1.4732D-02 Trust test= 1.03D+00 RLast= 4.91D-03 DXMaxT set to 7.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22041 R2 -0.03493 1.18904 R3 0.03365 -0.95877 1.13799 A1 0.00582 -0.00884 -0.01279 0.19408 A2 0.01796 -0.00284 -0.00229 -0.08293 0.22104 A3 0.01091 -0.00609 -0.00688 0.00558 0.00776 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.13040 A4 0.00000 0.05661 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.03724 0.12989 0.20575 0.22292 0.29288 Eigenvalues --- 2.12387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.89373370D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03917 -0.03917 Iteration 1 RMS(Cart)= 0.00019297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.13D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12073 -0.00004 -0.00005 -0.00016 -0.00021 3.12052 R2 3.26681 -0.00008 -0.00001 -0.00035 -0.00036 3.26646 R3 3.26674 -0.00006 0.00000 -0.00035 -0.00035 3.26638 A1 1.52085 -0.00001 0.00006 -0.00011 -0.00005 1.52079 A2 1.52076 0.00002 0.00009 -0.00001 0.00008 1.52084 A3 3.04161 0.00001 0.00015 -0.00012 0.00003 3.04164 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-3.178108D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6514 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7287 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7287 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 87.138 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.1332 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 174.2712 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001605 -0.396954 0.000000 2 9 0 -0.005775 1.254447 0.000000 3 9 0 -1.725331 -0.318356 0.000000 4 9 0 1.727720 -0.302779 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651418 0.000000 3 F 1.728724 2.330361 0.000000 4 F 1.728682 2.330227 3.453086 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.373130 0.000000 2 9 0 -0.000044 -1.278287 0.000000 3 9 0 1.726565 0.286769 0.000000 4 9 0 -1.726521 0.286717 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9467496 4.4618528 3.3182728 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79318 -24.77823 -24.69689 -24.69688 -9.68447 Alpha occ. eigenvalues -- -7.45029 -7.44827 -7.43167 -1.28161 -1.17366 Alpha occ. eigenvalues -- -1.17137 -0.89011 -0.59475 -0.58888 -0.53818 Alpha occ. eigenvalues -- -0.47543 -0.43666 -0.41262 -0.40891 -0.39200 Alpha occ. eigenvalues -- -0.37436 -0.33459 Alpha virt. eigenvalues -- -0.15086 -0.05206 0.28394 0.34769 0.38096 Alpha virt. eigenvalues -- 0.39099 0.59822 0.64046 0.65985 0.77360 Alpha virt. eigenvalues -- 0.80436 1.06255 1.12230 1.12576 1.16589 Alpha virt. eigenvalues -- 1.20773 1.23710 1.24930 1.25825 1.36168 Alpha virt. eigenvalues -- 1.47535 1.54908 1.78129 1.78299 1.78350 Alpha virt. eigenvalues -- 1.81984 1.82396 1.84525 1.84902 1.87466 Alpha virt. eigenvalues -- 1.89366 1.92730 1.94220 1.94978 1.99853 Alpha virt. eigenvalues -- 2.21539 2.32038 2.60815 3.64110 3.80984 Alpha virt. eigenvalues -- 4.20928 4.30352 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79318 -24.77823 -24.69689 -24.69688 -9.68447 1 1 Cl 1S 0.99601 0.00000 -0.00001 -0.00001 -0.28480 2 2S 0.01514 0.00003 0.00004 0.00003 1.02278 3 2PX 0.00000 0.00000 0.00007 -0.00008 0.00000 4 2PY -0.00008 0.00011 0.00001 0.00001 -0.01150 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02099 -0.00052 -0.00061 -0.00047 0.06931 7 3PX 0.00000 0.00000 -0.00012 0.00015 0.00000 8 3PY 0.00001 -0.00028 -0.00004 -0.00003 -0.00170 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00149 -0.00067 -0.00047 -0.00036 -0.01071 11 4PX 0.00000 0.00000 0.00093 -0.00120 0.00000 12 4PY 0.00002 0.00046 0.00000 0.00000 0.00044 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00757 0.00020 0.00065 0.00050 -0.01404 15 5YY 0.00758 0.00067 0.00020 0.00016 -0.01444 16 5ZZ 0.00757 0.00020 0.00017 0.00014 -0.01602 17 5XY 0.00000 0.00000 0.00002 -0.00002 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.99303 0.00002 0.00001 -0.00009 21 2S 0.00008 0.01957 0.00013 0.00010 -0.00021 22 2PX 0.00000 0.00000 -0.00002 0.00003 0.00000 23 2PY 0.00004 0.00062 0.00002 0.00002 0.00009 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00006 0.01507 -0.00025 -0.00019 0.00124 26 3PX 0.00000 0.00000 0.00004 -0.00005 0.00000 27 3PY 0.00004 -0.00008 -0.00006 -0.00005 -0.00139 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00005 -0.00798 0.00000 0.00000 -0.00004 30 4YY -0.00007 -0.00816 0.00006 0.00005 -0.00136 31 4ZZ 0.00005 -0.00799 0.00012 0.00009 -0.00004 32 4XY 0.00000 0.00000 0.00006 -0.00007 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 0.00001 0.12515 0.98507 -0.00008 36 2S 0.00008 0.00006 0.00287 0.01912 -0.00014 37 2PX -0.00005 -0.00002 -0.00011 -0.00041 -0.00011 38 2PY 0.00000 -0.00003 0.00001 0.00002 0.00002 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00013 -0.00006 0.00058 0.01592 0.00117 41 3PX -0.00005 0.00002 0.00027 -0.00024 0.00110 42 3PY 0.00000 0.00011 -0.00004 0.00001 -0.00010 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00001 0.00001 -0.00080 -0.00819 -0.00126 45 4YY 0.00006 -0.00002 -0.00070 -0.00815 -0.00001 46 4ZZ 0.00006 0.00007 -0.00070 -0.00815 -0.00001 47 4XY 0.00001 -0.00009 0.00002 0.00000 0.00006 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00001 0.00001 0.98508 -0.12500 -0.00008 51 2S 0.00008 0.00006 0.01923 -0.00200 -0.00014 52 2PX 0.00005 0.00002 0.00042 0.00001 0.00011 53 2PY 0.00000 -0.00003 0.00002 0.00001 0.00002 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00013 -0.00006 0.01555 -0.00342 0.00117 56 3PX 0.00005 -0.00002 0.00017 -0.00032 -0.00110 57 3PY 0.00000 0.00011 0.00000 -0.00004 -0.00010 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00001 0.00001 -0.00813 0.00127 -0.00126 60 4YY 0.00006 -0.00002 -0.00807 0.00136 -0.00001 61 4ZZ 0.00006 0.00007 -0.00807 0.00136 -0.00001 62 4XY -0.00001 0.00009 -0.00001 -0.00001 -0.00006 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.45029 -7.44827 -7.43167 -1.28161 -1.17366 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03203 0.01998 2 2S 0.00000 0.01263 0.00000 -0.14079 -0.08830 3 2PX 0.99067 -0.00002 0.00000 0.00001 0.00019 4 2PY 0.00002 0.99077 0.00000 0.04752 -0.02036 5 2PZ 0.00000 0.00000 0.99170 0.00000 0.00000 6 3S 0.00000 0.00032 0.00000 0.28346 0.18015 7 3PX 0.03012 0.00000 0.00000 -0.00001 -0.00042 8 3PY 0.00000 0.02954 0.00000 -0.10307 0.04282 9 3PZ 0.00000 0.00000 0.02632 0.00000 0.00000 10 4S 0.00000 -0.00208 0.00000 0.04022 0.04225 11 4PX -0.00622 0.00000 0.00000 0.00000 -0.00001 12 4PY 0.00000 -0.00629 0.00000 0.00737 0.00252 13 4PZ 0.00000 0.00000 -0.00687 0.00000 0.00000 14 5XX 0.00000 0.00076 0.00000 -0.00162 0.03629 15 5YY 0.00000 -0.00271 0.00000 0.02139 -0.02844 16 5ZZ 0.00000 0.00086 0.00000 -0.02117 -0.01104 17 5XY -0.00096 0.00000 0.00000 0.00000 0.00002 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00076 0.00000 0.00000 20 2 F 1S 0.00000 -0.00009 0.00000 -0.19295 0.10891 21 2S 0.00000 -0.00126 0.00000 0.43084 -0.24589 22 2PX -0.00005 0.00000 0.00000 0.00000 -0.00004 23 2PY 0.00000 -0.00041 0.00000 0.08265 -0.01367 24 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 3S 0.00000 0.00267 0.00000 0.41138 -0.24591 26 3PX 0.00013 0.00000 0.00000 0.00000 -0.00003 27 3PY 0.00000 0.00405 0.00000 0.05663 -0.01542 28 3PZ 0.00000 0.00000 0.00015 0.00000 0.00000 29 4XX 0.00000 -0.00114 0.00000 0.00402 -0.00134 30 4YY 0.00000 0.00195 0.00000 0.03155 -0.01273 31 4ZZ 0.00000 -0.00114 0.00000 0.00359 -0.00299 32 4XY -0.00065 0.00000 0.00000 0.00000 -0.00001 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00000 35 3 F 1S 0.00001 -0.00001 0.00000 -0.05196 -0.14118 36 2S 0.00067 -0.00005 0.00000 0.11420 0.31167 37 2PX -0.00038 -0.00003 0.00000 -0.02923 -0.04179 38 2PY -0.00001 -0.00004 0.00000 -0.00340 0.00501 39 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 40 3S -0.00064 0.00030 0.00000 0.10760 0.31218 41 3PX 0.00294 -0.00012 0.00000 -0.01871 -0.03195 42 3PY -0.00008 0.00025 0.00000 -0.00318 0.00380 43 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 44 4XX -0.00189 0.00004 0.00000 0.00932 0.01759 45 4YY 0.00073 -0.00009 0.00000 0.00184 0.00264 46 4ZZ 0.00073 0.00002 0.00000 0.00100 0.00225 47 4XY 0.00011 0.00044 0.00000 0.00068 -0.00086 48 4XZ 0.00000 0.00000 0.00037 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4 F 1S -0.00001 -0.00001 0.00000 -0.05198 -0.14212 51 2S -0.00067 -0.00005 0.00000 0.11424 0.31372 52 2PX -0.00038 0.00003 0.00000 0.02924 0.04206 53 2PY 0.00001 -0.00004 0.00000 -0.00340 0.00502 54 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 55 3S 0.00064 0.00030 0.00000 0.10764 0.31430 56 3PX 0.00294 0.00011 0.00000 0.01872 0.03216 57 3PY 0.00008 0.00025 0.00000 -0.00317 0.00381 58 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 59 4XX 0.00189 0.00004 0.00000 0.00932 0.01769 60 4YY -0.00073 -0.00009 0.00000 0.00184 0.00265 61 4ZZ -0.00073 0.00002 0.00000 0.00100 0.00225 62 4XY 0.00011 -0.00044 0.00000 -0.00068 0.00086 63 4XZ 0.00000 0.00000 -0.00037 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -1.17137 -0.89011 -0.59475 -0.58888 -0.53818 1 1 Cl 1S 0.00006 0.07638 0.01491 0.00000 0.00000 2 2S -0.00026 -0.33532 -0.06977 0.00001 0.00000 3 2PX -0.06414 0.00000 -0.00004 -0.19442 0.00000 4 2PY -0.00006 0.00044 -0.19662 0.00004 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.19857 6 3S 0.00054 0.74770 0.14652 -0.00001 0.00000 7 3PX 0.14138 0.00000 0.00009 0.50238 0.00000 8 3PY 0.00012 -0.00640 0.50319 -0.00009 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.51418 10 4S 0.00013 0.20837 0.12277 -0.00001 0.00000 11 4PX 0.00445 0.00000 0.00001 0.08319 0.00000 12 4PY 0.00001 0.01634 0.11382 -0.00002 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.20885 14 5XX 0.00010 -0.01432 0.02339 -0.00001 0.00000 15 5YY -0.00008 -0.00092 -0.05618 0.00001 0.00000 16 5ZZ -0.00003 -0.01214 0.01072 0.00000 0.00000 17 5XY -0.00593 0.00000 -0.00001 -0.02778 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03670 20 2 F 1S 0.00030 0.07638 -0.05273 0.00001 0.00000 21 2S -0.00069 -0.16761 0.10901 -0.00002 0.00000 22 2PX 0.01249 0.00000 0.00003 0.19831 0.00000 23 2PY -0.00004 0.11939 -0.44682 0.00008 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.39989 25 3S -0.00069 -0.21926 0.18801 -0.00003 0.00000 26 3PX 0.00952 0.00000 0.00002 0.13396 0.00000 27 3PY -0.00004 0.06302 -0.28719 0.00005 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.26968 29 4XX 0.00000 -0.00177 -0.00041 0.00000 0.00000 30 4YY -0.00004 0.01060 -0.03206 0.00000 0.00000 31 4ZZ -0.00001 -0.00010 0.00126 0.00000 0.00000 32 4XY 0.00222 0.00000 0.00000 0.01528 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.02319 35 3 F 1S -0.16186 0.07767 0.01015 0.05134 0.00000 36 2S 0.35412 -0.16386 -0.01953 -0.11173 0.00000 37 2PX -0.04511 -0.07884 -0.04795 -0.29805 0.00000 38 2PY 0.00186 0.00579 0.09524 -0.00418 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.15189 40 3S 0.36436 -0.22757 -0.04177 -0.17138 0.00000 41 3PX -0.03570 -0.03804 -0.02764 -0.19501 0.00000 42 3PY 0.00159 0.00304 0.06167 -0.00904 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.10004 44 4XX 0.01851 0.00905 0.00366 0.02112 0.00000 45 4YY 0.00206 0.00145 0.00146 -0.00114 0.00000 46 4ZZ 0.00110 0.00236 0.00063 -0.00226 0.00000 47 4XY -0.00027 -0.00090 -0.00793 0.00146 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01014 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00098 50 4 F 1S 0.16103 0.07767 0.01013 -0.05135 0.00000 51 2S -0.35228 -0.16387 -0.01948 0.11175 0.00000 52 2PX -0.04487 0.07884 0.04784 -0.29810 0.00000 53 2PY -0.00183 0.00579 0.09526 0.00414 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.15193 55 3S -0.36252 -0.22759 -0.04171 0.17141 0.00000 56 3PX -0.03551 0.03804 0.02757 -0.19504 0.00000 57 3PY -0.00157 0.00304 0.06169 0.00901 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.10007 59 4XX -0.01841 0.00905 0.00365 -0.02113 0.00000 60 4YY -0.00204 0.00145 0.00146 0.00114 0.00000 61 4ZZ -0.00109 0.00236 0.00063 0.00226 0.00000 62 4XY -0.00027 0.00091 0.00793 0.00146 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.01015 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00098 16 17 18 19 20 O O O O O Eigenvalues -- -0.47543 -0.43666 -0.41262 -0.40891 -0.39200 1 1 Cl 1S 0.00000 0.00000 0.00602 0.00000 0.00000 2 2S 0.00000 0.00000 -0.02812 0.00000 -0.00001 3 2PX 0.05233 0.00000 0.00000 0.00000 0.00946 4 2PY 0.00000 0.00000 -0.03965 0.00000 -0.00001 5 2PZ 0.00000 0.10963 0.00000 -0.00003 0.00000 6 3S -0.00001 0.00000 0.06412 0.00000 0.00002 7 3PX -0.13887 0.00000 0.00000 0.00000 -0.03270 8 3PY -0.00001 0.00000 0.09994 0.00000 0.00002 9 3PZ 0.00000 -0.29076 0.00000 0.00007 0.00000 10 4S 0.00000 0.00000 0.04697 0.00000 0.00001 11 4PX -0.01454 0.00000 -0.00001 0.00000 0.06939 12 4PY 0.00000 0.00000 0.13950 0.00000 0.00002 13 4PZ 0.00000 -0.12810 0.00000 0.00003 0.00000 14 5XX 0.00000 0.00000 -0.07671 0.00000 -0.00001 15 5YY 0.00000 0.00000 0.05493 0.00000 0.00001 16 5ZZ 0.00000 0.00000 0.00821 0.00000 0.00000 17 5XY -0.05963 0.00000 0.00000 0.00000 0.03644 18 5XZ 0.00000 0.00001 0.00000 0.06173 0.00000 19 5YZ 0.00000 -0.03033 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.00749 0.00000 0.00000 21 2S 0.00000 0.00000 0.01985 0.00000 0.00000 22 2PX 0.55438 0.00000 -0.00006 0.00000 0.32482 23 2PY 0.00000 0.00000 0.22549 0.00000 0.00000 24 2PZ 0.00000 0.50786 0.00000 -0.00005 0.00000 25 3S -0.00001 0.00000 0.05425 0.00000 0.00001 26 3PX 0.39671 0.00000 -0.00004 0.00000 0.19101 27 3PY 0.00000 0.00000 0.17347 0.00000 0.00000 28 3PZ 0.00000 0.35953 0.00000 -0.00003 0.00000 29 4XX 0.00000 0.00000 -0.00862 0.00000 0.00000 30 4YY 0.00000 0.00000 0.01661 0.00000 0.00000 31 4ZZ 0.00000 0.00000 0.00095 0.00000 0.00000 32 4XY 0.02388 0.00000 0.00000 0.00000 0.00101 33 4XZ 0.00000 0.00000 0.00000 0.00443 0.00000 34 4YZ 0.00000 0.01486 0.00000 0.00000 0.00000 35 3 F 1S -0.00756 0.00000 -0.00664 0.00000 0.00249 36 2S 0.00444 0.00000 0.00887 0.00000 0.00395 37 2PX 0.12630 0.00000 0.27027 0.00000 0.07916 38 2PY -0.19384 0.00000 0.33754 0.00000 0.42065 39 2PZ 0.00000 -0.26600 0.00000 0.46411 0.00000 40 3S 0.04734 0.00000 0.02296 0.00000 -0.03954 41 3PX 0.08521 0.00000 0.19701 0.00000 0.07013 42 3PY -0.15540 0.00000 0.23360 0.00000 0.30188 43 3PZ 0.00000 -0.18305 0.00000 0.34278 0.00000 44 4XX -0.01493 0.00000 -0.01735 0.00000 -0.00287 45 4YY -0.00205 0.00000 0.00144 0.00000 0.00821 46 4ZZ -0.00499 0.00000 -0.00070 0.00000 0.00430 47 4XY 0.01349 0.00000 -0.00985 0.00000 -0.01320 48 4XZ 0.00000 0.01054 0.00000 -0.01770 0.00000 49 4YZ 0.00000 -0.00243 0.00000 0.00085 0.00000 50 4 F 1S 0.00756 0.00000 -0.00664 0.00000 -0.00249 51 2S -0.00443 0.00000 0.00886 0.00000 -0.00395 52 2PX 0.12628 0.00000 -0.27030 0.00000 0.07911 53 2PY 0.19391 0.00000 0.33756 0.00000 -0.42062 54 2PZ 0.00000 -0.26611 0.00000 -0.46406 0.00000 55 3S -0.04734 0.00000 0.02295 0.00000 0.03954 56 3PX 0.08519 0.00000 -0.19704 0.00000 0.07009 57 3PY 0.15545 0.00000 0.23361 0.00000 -0.30186 58 3PZ 0.00000 -0.18313 0.00000 -0.34274 0.00000 59 4XX 0.01493 0.00000 -0.01735 0.00000 0.00287 60 4YY 0.00205 0.00000 0.00145 0.00000 -0.00821 61 4ZZ 0.00499 0.00000 -0.00070 0.00000 -0.00430 62 4XY 0.01349 0.00000 0.00985 0.00000 -0.01320 63 4XZ 0.00000 -0.01055 0.00000 -0.01770 0.00000 64 4YZ 0.00000 -0.00243 0.00000 -0.00085 0.00000 21 22 23 24 25 O O V V V Eigenvalues -- -0.37436 -0.33459 -0.15086 -0.05206 0.28394 1 1 Cl 1S 0.02505 0.00000 -0.02757 0.00000 -0.06098 2 2S -0.11711 0.00000 0.11684 0.00001 0.01830 3 2PX 0.00000 0.00000 0.00002 -0.27427 -0.00001 4 2PY -0.06605 0.00000 -0.23269 -0.00002 0.03182 5 2PZ 0.00000 -0.21300 0.00000 0.00000 0.00000 6 3S 0.26224 0.00000 -0.33069 -0.00003 -1.41724 7 3PX -0.00001 0.00000 -0.00005 0.79544 0.00004 8 3PY 0.18041 0.00000 0.65534 0.00005 -0.08535 9 3PZ 0.00000 0.58777 0.00000 0.00000 0.00000 10 4S 0.23574 0.00000 -0.18084 -0.00004 2.29634 11 4PX -0.00001 0.00000 -0.00002 0.45899 -0.00012 12 4PY 0.01961 0.00000 0.45401 0.00005 -0.35544 13 4PZ 0.00000 0.19825 0.00000 0.00000 0.00000 14 5XX -0.10193 0.00000 0.00285 0.00001 -0.21922 15 5YY 0.02442 0.00000 0.08327 0.00001 -0.15808 16 5ZZ 0.03555 0.00000 -0.06168 -0.00001 0.09451 17 5XY 0.00000 0.00000 0.00000 0.01185 -0.00002 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00798 0.00000 0.00000 0.00000 20 2 F 1S 0.00388 0.00000 -0.05017 -0.00001 0.03823 21 2S -0.00989 0.00000 0.06398 0.00000 -0.01927 22 2PX 0.00000 0.00000 0.00003 -0.09675 -0.00001 23 2PY -0.07287 0.00000 0.43807 0.00004 0.04308 24 2PZ 0.00000 -0.20057 0.00000 0.00000 0.00000 25 3S -0.02545 0.00000 0.40149 0.00005 -0.56822 26 3PX 0.00000 0.00000 0.00003 -0.09595 0.00000 27 3PY -0.06308 0.00000 0.40342 0.00004 -0.25574 28 3PZ 0.00000 -0.14915 0.00000 0.00000 0.00000 29 4XX 0.00070 0.00000 -0.02044 0.00000 0.03218 30 4YY -0.00708 0.00000 -0.02049 0.00000 -0.03806 31 4ZZ 0.00016 0.00000 -0.02897 0.00000 0.06194 32 4XY 0.00000 0.00000 0.00000 0.00770 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00203 0.00000 0.00000 0.00000 35 3 F 1S -0.00022 0.00000 -0.00906 0.04448 0.02416 36 2S 0.00566 0.00000 0.01029 -0.09727 0.00477 37 2PX 0.34771 0.00000 -0.12782 0.36749 -0.06354 38 2PY -0.29279 0.00000 -0.13231 -0.04394 0.01669 39 2PZ 0.00000 -0.36622 0.00000 0.00000 0.00000 40 3S -0.03440 0.00000 0.06859 -0.27006 -0.38927 41 3PX 0.26859 0.00000 -0.11140 0.33527 0.18757 42 3PY -0.21007 0.00000 -0.12051 -0.02762 0.02715 43 3PZ 0.00000 -0.26846 0.00000 0.00000 0.00000 44 4XX -0.01452 0.00000 -0.00521 0.00289 -0.04281 45 4YY 0.00448 0.00000 -0.00014 0.00184 0.03483 46 4ZZ 0.00582 0.00000 -0.00714 0.00333 0.05026 47 4XY 0.00687 0.00000 -0.00154 -0.00277 0.00079 48 4XZ 0.00000 0.00318 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00064 0.00000 0.00000 0.00000 50 4 F 1S -0.00022 0.00000 -0.00906 -0.04448 0.02416 51 2S 0.00565 0.00000 0.01028 0.09727 0.00478 52 2PX -0.34767 0.00000 0.12776 0.36751 0.06356 53 2PY -0.29276 0.00000 -0.13231 0.04395 0.01667 54 2PZ 0.00000 -0.36619 0.00000 0.00000 0.00000 55 3S -0.03442 0.00000 0.06858 0.27010 -0.38941 56 3PX -0.26856 0.00000 0.11136 0.33530 -0.18759 57 3PY -0.21004 0.00000 -0.12051 0.02762 0.02714 58 3PZ 0.00000 -0.26844 0.00000 0.00000 0.00000 59 4XX -0.01452 0.00000 -0.00521 -0.00289 -0.04281 60 4YY 0.00448 0.00000 -0.00014 -0.00184 0.03484 61 4ZZ 0.00582 0.00000 -0.00715 -0.00334 0.05027 62 4XY -0.00687 0.00000 0.00154 -0.00277 -0.00078 63 4XZ 0.00000 -0.00318 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00064 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.34769 0.38096 0.39099 0.59822 0.64046 1 1 Cl 1S -0.00621 0.00000 0.00000 0.00000 0.00000 2 2S 0.04192 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00001 0.00000 0.20238 -0.05849 0.00000 4 2PY 0.25459 0.00000 -0.00002 0.00000 0.00000 5 2PZ 0.00000 0.27122 0.00000 0.00000 -0.00001 6 3S -0.02734 0.00000 -0.00007 -0.00001 0.00000 7 3PX -0.00006 0.00000 -0.90282 0.25130 0.00000 8 3PY -1.02485 0.00000 0.00008 0.00001 0.00000 9 3PZ 0.00000 -1.09010 0.00000 0.00000 0.00003 10 4S -0.26363 0.00000 0.00012 0.00004 0.00000 11 4PX 0.00016 0.00000 1.96655 -0.36449 0.00000 12 4PY 1.56232 0.00000 -0.00011 -0.00004 0.00000 13 4PZ 0.00000 1.33765 0.00000 0.00000 -0.00002 14 5XX -0.02542 0.00000 -0.00002 -0.00002 0.00000 15 5YY 0.12268 0.00000 -0.00002 -0.00003 0.00000 16 5ZZ -0.10349 0.00000 0.00002 0.00005 0.00000 17 5XY 0.00003 0.00000 0.19896 0.76971 0.00000 18 5XZ 0.00000 0.00001 0.00000 0.00000 0.88040 19 5YZ 0.00000 0.09836 0.00000 0.00000 0.00009 20 2 F 1S -0.03058 0.00000 0.00000 0.00000 0.00000 21 2S -0.14473 0.00000 -0.00001 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.03486 0.32320 0.00000 23 2PY -0.20216 0.00000 0.00001 0.00000 0.00000 24 2PZ 0.00000 -0.05880 0.00000 0.00000 0.00004 25 3S 0.85548 0.00000 -0.00004 -0.00004 0.00000 26 3PX -0.00001 0.00000 -0.19084 -0.14517 0.00000 27 3PY 0.17624 0.00000 -0.00001 -0.00001 0.00000 28 3PZ 0.00000 -0.10980 0.00000 0.00000 -0.00002 29 4XX -0.10112 0.00000 0.00000 0.00000 0.00000 30 4YY -0.00621 0.00000 0.00000 0.00001 0.00000 31 4ZZ -0.12136 0.00000 0.00001 0.00001 0.00000 32 4XY 0.00000 0.00000 -0.05601 -0.13414 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.03993 34 4YZ 0.00000 -0.03179 0.00000 0.00000 -0.00002 35 3 F 1S -0.00740 0.00000 0.04564 -0.00380 0.00000 36 2S -0.02787 0.00000 -0.02163 0.14480 0.00000 37 2PX -0.00549 0.00000 -0.09851 -0.00839 0.00000 38 2PY -0.07640 0.00000 -0.08082 -0.22600 0.00000 39 2PZ 0.00000 -0.08921 0.00000 0.00000 -0.25060 40 3S 0.13837 0.00000 -0.74014 -0.12152 0.00000 41 3PX -0.05251 0.00000 0.28555 -0.04216 0.00000 42 3PY -0.12856 0.00000 0.00102 0.12302 0.00000 43 3PZ 0.00000 -0.10028 0.00000 0.00000 0.14802 44 4XX -0.01556 0.00000 -0.05036 0.06736 0.00000 45 4YY -0.01179 0.00000 0.05448 0.05359 0.00000 46 4ZZ -0.02768 0.00000 0.05972 0.05324 0.00000 47 4XY 0.02358 0.00000 -0.02186 -0.11084 0.00000 48 4XZ 0.00000 0.01499 0.00000 0.00000 -0.12013 49 4YZ 0.00000 0.00274 0.00000 0.00000 0.00637 50 4 F 1S -0.00741 0.00000 -0.04564 0.00381 0.00000 51 2S -0.02788 0.00000 0.02161 -0.14480 0.00000 52 2PX 0.00548 0.00000 -0.09852 -0.00839 0.00000 53 2PY -0.07637 0.00000 0.08084 0.22601 0.00000 54 2PZ 0.00000 -0.08920 0.00000 0.00000 0.25063 55 3S 0.13852 0.00000 0.74013 0.12148 0.00000 56 3PX 0.05257 0.00000 0.28551 -0.04217 0.00000 57 3PY -0.12856 0.00000 -0.00099 -0.12301 0.00000 58 3PZ 0.00000 -0.10029 0.00000 0.00000 -0.14802 59 4XX -0.01555 0.00000 0.05036 -0.06735 0.00000 60 4YY -0.01181 0.00000 -0.05448 -0.05359 0.00000 61 4ZZ -0.02769 0.00000 -0.05971 -0.05323 0.00000 62 4XY -0.02359 0.00000 -0.02186 -0.11085 0.00000 63 4XZ 0.00000 -0.01499 0.00000 0.00000 -0.12014 64 4YZ 0.00000 0.00274 0.00000 0.00000 -0.00637 31 32 33 34 35 V V V V V Eigenvalues -- 0.65985 0.77360 0.80436 1.06255 1.12230 1 1 Cl 1S 0.00000 -0.01167 0.00722 0.00633 0.01958 2 2S 0.00000 0.01618 -0.01599 -0.00325 0.00140 3 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 4 2PY 0.00000 -0.02704 -0.02770 -0.02994 0.04367 5 2PZ -0.03486 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.24719 0.13977 0.16201 0.49548 7 3PX 0.00000 0.00000 0.00002 0.00001 0.00008 8 3PY 0.00000 0.13926 0.13300 0.14188 -0.22371 9 3PZ 0.12809 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.19160 -0.09314 -0.24694 -0.71245 11 4PX 0.00000 -0.00002 0.00000 -0.00001 0.00021 12 4PY 0.00000 -0.12449 -0.19116 -0.24207 0.30904 13 4PZ -0.07317 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.33962 -0.70407 -0.21472 -0.07383 15 5YY 0.00000 0.40496 0.72710 0.17164 -0.07199 16 5ZZ 0.00000 -0.80197 -0.01076 0.03148 0.24939 17 5XY 0.00000 0.00002 0.00000 -0.00001 -0.00060 18 5XZ -0.00010 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.90188 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.01177 0.01298 0.04857 -0.05402 21 2S 0.00000 -0.74130 -0.43981 0.79691 -0.78160 22 2PX 0.00000 0.00001 -0.00001 0.00003 0.00079 23 2PY 0.00000 -0.04326 -0.10925 -0.38953 0.61754 24 2PZ 0.31328 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 1.20969 0.56972 -1.62616 1.75567 26 3PX 0.00000 -0.00001 0.00000 -0.00003 -0.00093 27 3PY 0.00000 -0.07440 -0.10917 0.36986 -0.61430 28 3PZ -0.19203 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.26289 -0.20277 0.38686 -0.41804 30 4YY 0.00000 -0.30787 -0.07938 0.38623 -0.29391 31 4ZZ 0.00000 -0.34356 -0.16385 0.33999 -0.39516 32 4XY 0.00000 -0.00001 0.00001 0.00001 0.00010 33 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 34 4YZ -0.14795 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 -0.00287 -0.01012 -0.05341 -0.03626 36 2S 0.00000 -0.45689 0.41817 -0.85695 -0.47599 37 2PX 0.00000 0.08588 -0.15152 -0.34452 -0.29685 38 2PY 0.00000 0.07843 0.09035 0.01472 -0.15800 39 2PZ 0.02702 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.72983 -0.59296 1.74037 1.07132 41 3PX 0.00000 0.01721 -0.02420 0.28834 0.24185 42 3PY 0.00000 -0.05173 -0.04510 0.00976 0.14556 43 3PZ -0.01306 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 -0.15579 0.06084 -0.44890 -0.23313 45 4YY 0.00000 -0.16537 0.18915 -0.39524 -0.23063 46 4ZZ 0.00000 -0.21776 0.16512 -0.37796 -0.23826 47 4XY 0.00000 0.01677 0.02889 0.00734 -0.01834 48 4XZ 0.00710 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.02905 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 -0.00286 -0.01012 -0.05341 -0.03624 51 2S 0.00000 -0.45694 0.41817 -0.85690 -0.47540 52 2PX 0.00000 -0.08587 0.15151 0.34451 0.29634 53 2PY 0.00000 0.07845 0.09037 0.01472 -0.15707 54 2PZ 0.02698 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.72987 -0.59294 1.74027 1.07040 56 3PX 0.00000 -0.01724 0.02423 -0.28832 -0.24120 57 3PY 0.00000 -0.05174 -0.04510 0.00976 0.14455 58 3PZ -0.01303 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.15581 0.06084 -0.44888 -0.23296 60 4YY 0.00000 -0.16538 0.18914 -0.39521 -0.23024 61 4ZZ 0.00000 -0.21778 0.16511 -0.37794 -0.23808 62 4XY 0.00000 -0.01678 -0.02890 -0.00735 0.01845 63 4XZ -0.00708 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.02905 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 1.12576 1.16589 1.20773 1.23710 1.24930 1 1 Cl 1S 0.00002 0.00000 0.00000 0.00000 0.00827 2 2S 0.00000 0.00000 0.00000 0.00000 0.02228 3 2PX 0.01678 0.06927 0.00000 0.00000 0.00000 4 2PY 0.00005 0.00000 0.00000 0.00000 0.02197 5 2PZ 0.00000 0.00000 -0.00986 0.00000 0.00000 6 3S 0.00061 0.00003 0.00000 0.00000 0.27649 7 3PX -0.06689 -0.35720 0.00000 0.00000 0.00001 8 3PY -0.00028 -0.00001 0.00000 0.00000 -0.14558 9 3PZ 0.00000 0.00000 0.05033 0.00000 0.00000 10 4S -0.00082 -0.00007 0.00000 0.00000 -0.62731 11 4PX -0.14465 0.77386 0.00000 0.00000 0.00000 12 4PY 0.00030 0.00007 0.00000 0.00000 0.77486 13 4PZ 0.00000 0.00000 -0.17659 -0.00003 0.00000 14 5XX -0.00009 -0.00001 0.00000 0.00000 0.02324 15 5YY -0.00005 -0.00002 0.00000 0.00000 -0.23920 16 5ZZ 0.00028 0.00004 0.00000 0.00000 0.25627 17 5XY 0.45380 -0.19459 0.00000 0.00000 0.00004 18 5XZ 0.00000 0.00000 0.00006 0.36947 0.00000 19 5YZ 0.00000 0.00000 0.30269 -0.00003 0.00000 20 2 F 1S -0.00006 0.00000 0.00000 0.00000 -0.05130 21 2S -0.00091 -0.00002 0.00000 0.00000 -0.40414 22 2PX -0.60451 0.10059 0.00000 0.00000 -0.00003 23 2PY 0.00080 -0.00001 0.00000 0.00000 0.07840 24 2PZ 0.00000 0.00000 -0.85254 0.00011 0.00000 25 3S 0.00202 0.00009 0.00000 0.00000 1.26490 26 3PX 0.71526 -0.20083 0.00000 0.00000 0.00006 27 3PY -0.00084 0.00004 0.00000 0.00000 0.13083 28 3PZ 0.00000 0.00000 1.04901 -0.00013 0.00000 29 4XX -0.00053 0.00001 0.00000 0.00000 -0.04549 30 4YY -0.00032 -0.00002 0.00000 0.00000 -0.26052 31 4ZZ -0.00046 -0.00002 0.00000 0.00000 -0.33114 32 4XY -0.06861 0.05065 0.00000 0.00000 -0.00003 33 4XZ 0.00000 0.00000 -0.00001 -0.03469 0.00000 34 4YZ 0.00000 0.00000 -0.12285 0.00002 0.00000 35 3 F 1S 0.00662 0.05399 0.00000 0.00000 -0.01378 36 2S 0.22017 0.85283 0.00000 0.00000 -0.13954 37 2PX 0.19978 0.46420 0.00000 0.00000 -0.05625 38 2PY 0.34978 -0.21088 0.00000 0.00000 0.61259 39 2PZ 0.00000 0.00000 0.18172 0.62117 0.00000 40 3S -0.35549 -1.90133 0.00000 0.00000 0.38413 41 3PX -0.25480 -0.42416 0.00000 0.00000 0.00448 42 3PY -0.38175 0.23056 0.00000 0.00000 -0.78472 43 3PZ 0.00000 0.00000 -0.18950 -0.73379 0.00000 44 4XX 0.06435 0.31846 0.00000 0.00000 -0.04790 45 4YY 0.15151 0.40771 0.00000 0.00000 -0.05408 46 4ZZ 0.06964 0.43209 0.00000 0.00000 -0.10281 47 4XY -0.03934 0.03407 0.00000 0.00000 -0.01948 48 4XZ 0.00000 0.00000 0.00104 -0.09921 0.00000 49 4YZ 0.00000 0.00000 -0.02252 0.00646 0.00000 50 4 F 1S -0.00671 -0.05399 0.00000 0.00000 -0.01378 51 2S -0.22138 -0.85284 0.00000 0.00000 -0.13954 52 2PX 0.20059 0.46422 0.00000 0.00000 0.05623 53 2PY -0.35032 0.21097 0.00000 0.00000 0.61239 54 2PZ 0.00000 0.00000 0.18153 -0.62136 0.00000 55 3S 0.35820 1.90139 0.00000 0.00000 0.38413 56 3PX -0.25550 -0.42418 0.00000 0.00000 -0.00445 57 3PY 0.38227 -0.23066 0.00000 0.00000 -0.78448 58 3PZ 0.00000 0.00000 -0.18928 0.73402 0.00000 59 4XX -0.06494 -0.31847 0.00000 0.00000 -0.04790 60 4YY -0.15213 -0.40771 0.00000 0.00000 -0.05407 61 4ZZ -0.07024 -0.43211 0.00000 0.00000 -0.10281 62 4XY -0.03929 0.03407 0.00000 0.00000 0.01945 63 4XZ 0.00000 0.00000 -0.00106 -0.09923 0.00000 64 4YZ 0.00000 0.00000 -0.02253 -0.00646 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 1.25825 1.36168 1.47535 1.54908 1.78129 1 1 Cl 1S 0.00000 0.00000 0.01026 0.00806 0.00000 2 2S 0.00000 0.00000 0.06578 0.02292 0.00000 3 2PX 0.00000 -0.01960 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.01198 -0.01202 0.00000 5 2PZ -0.02057 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00002 0.48397 0.28651 0.00000 7 3PX 0.00000 0.12240 0.00002 0.00001 0.00000 8 3PY 0.00000 -0.00001 0.04573 0.07848 0.00000 9 3PZ 0.12613 0.00000 0.00000 0.00000 0.00001 10 4S 0.00000 -0.00003 -1.52620 -0.77145 0.00000 11 4PX 0.00000 -0.50253 0.00007 0.00013 0.00000 12 4PY 0.00000 0.00007 0.47180 0.63883 0.00000 13 4PZ -0.46336 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00002 -0.37302 0.09314 0.00000 15 5YY 0.00000 -0.00003 -0.07955 -0.29044 0.00000 16 5ZZ 0.00000 0.00001 0.40262 0.19250 0.00000 17 5XY 0.00000 -0.03494 -0.00003 -0.00003 0.00000 18 5XZ -0.00003 0.00000 0.00000 0.00000 -0.04386 19 5YZ 0.10835 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.05370 -0.08640 0.00000 21 2S 0.00000 -0.00004 -0.59640 -1.21182 0.00000 22 2PX 0.00000 -0.59499 -0.00006 -0.00002 0.00000 23 2PY 0.00000 -0.00002 -0.08085 -0.40393 0.00000 24 2PZ -0.22243 0.00000 0.00000 0.00000 -0.00001 25 3S 0.00000 0.00010 1.60380 2.75801 0.00000 26 3PX 0.00000 0.82924 0.00009 0.00001 0.00000 27 3PY 0.00000 0.00004 0.36546 0.87740 0.00000 28 3PZ 0.32797 0.00000 0.00000 0.00000 0.00002 29 4XX 0.00000 0.00001 0.02475 -0.32149 0.00000 30 4YY 0.00000 -0.00003 -0.34434 -0.94524 0.00000 31 4ZZ 0.00000 -0.00002 -0.46476 -0.23946 0.00000 32 4XY 0.00000 -0.17328 -0.00007 -0.00003 0.00000 33 4XZ -0.00001 0.00000 0.00000 0.00000 0.91909 34 4YZ -0.05911 0.00000 0.00000 0.00000 -0.00001 35 3 F 1S 0.00000 -0.01360 -0.06061 0.00124 0.00000 36 2S 0.00000 -0.13267 -0.73115 0.16912 0.00000 37 2PX 0.00000 -0.08475 0.36165 -0.18891 0.00000 38 2PY 0.00000 -0.45902 -0.08414 -0.09960 0.00000 39 2PZ -0.63757 0.00000 0.00000 0.00000 0.03299 40 3S 0.00000 0.42500 1.71601 -0.19103 0.00000 41 3PX 0.00000 0.04180 -0.70874 0.20970 0.00000 42 3PY 0.00000 0.58579 0.08084 0.09041 0.00000 43 3PZ 0.79261 0.00000 0.00000 0.00000 -0.04188 44 4XX 0.00000 -0.01812 -0.60719 0.20133 0.00000 45 4YY 0.00000 -0.01412 -0.10953 0.15464 0.00000 46 4ZZ 0.00000 -0.14803 -0.27387 -0.18737 0.00000 47 4XY 0.00000 0.11898 0.08297 0.14675 0.00000 48 4XZ 0.02965 0.00000 0.00000 0.00000 -0.02181 49 4YZ -0.00764 0.00000 0.00000 0.00000 -0.27283 50 4 F 1S 0.00000 0.01360 -0.06062 0.00123 0.00000 51 2S 0.00000 0.13267 -0.73127 0.16896 0.00000 52 2PX 0.00000 -0.08469 -0.36166 0.18886 0.00000 53 2PY 0.00000 0.45911 -0.08417 -0.09966 0.00000 54 2PZ -0.63743 0.00000 0.00000 0.00000 -0.03300 55 3S 0.00000 -0.42498 1.71631 -0.19066 0.00000 56 3PX 0.00000 0.04174 0.70880 -0.20959 0.00000 57 3PY 0.00000 -0.58593 0.08089 0.09051 0.00000 58 3PZ 0.79245 0.00000 0.00000 0.00000 0.04190 59 4XX 0.00000 0.01815 -0.60725 0.20126 0.00000 60 4YY 0.00000 0.01409 -0.10955 0.15465 0.00000 61 4ZZ 0.00000 0.14801 -0.27392 -0.18748 0.00000 62 4XY 0.00000 0.11900 -0.08301 -0.14682 0.00000 63 4XZ -0.02964 0.00000 0.00000 0.00000 -0.02199 64 4YZ -0.00765 0.00000 0.00000 0.00000 0.27303 46 47 48 49 50 V V V V V Eigenvalues -- 1.78299 1.78350 1.81984 1.82396 1.84525 1 1 Cl 1S 0.00021 0.00772 0.00000 0.00000 0.00000 2 2S 0.00016 0.00577 0.00000 0.00000 0.00000 3 2PX -0.00363 0.00010 0.00000 0.02481 0.00000 4 2PY 0.00054 0.01969 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00679 0.00000 -0.00257 6 3S 0.00693 0.24992 0.00000 0.00001 0.00000 7 3PX 0.06132 -0.00167 0.00000 -0.11520 0.00000 8 3PY -0.00132 -0.04808 0.00000 -0.00001 0.00000 9 3PZ 0.00000 0.00000 0.00788 0.00000 0.00853 10 4S -0.01415 -0.51105 0.00000 -0.00006 0.00000 11 4PX -1.07336 0.02919 0.00000 1.19654 0.00000 12 4PY 0.00473 0.16900 0.00000 0.00001 0.00000 13 4PZ 0.00000 0.00000 0.06312 0.00000 -0.00632 14 5XX -0.00096 -0.03445 0.00000 0.00000 0.00000 15 5YY -0.00144 -0.05157 0.00000 0.00000 0.00000 16 5ZZ 0.00063 0.02198 0.00000 0.00000 0.00000 17 5XY 0.19943 -0.00543 0.00000 0.01485 0.00000 18 5XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 19 5YZ 0.00000 0.00000 0.16923 0.00000 -0.07085 20 2 F 1S -0.00025 -0.00851 0.00000 0.00000 0.00000 21 2S -0.00920 -0.33082 0.00000 -0.00005 0.00000 22 2PX 0.03105 -0.00085 0.00000 -0.02412 0.00000 23 2PY -0.00299 -0.10800 0.00000 -0.00002 0.00000 24 2PZ 0.00000 0.00000 -0.05043 0.00000 -0.04132 25 3S 0.01876 0.67214 0.00000 0.00005 0.00000 26 3PX 0.05662 -0.00153 0.00000 -0.07402 0.00000 27 3PY 0.00627 0.22622 0.00000 0.00003 0.00000 28 3PZ 0.00000 0.00000 0.05755 0.00000 0.05368 29 4XX -0.01621 -0.59324 0.00000 0.00005 0.00000 30 4YY -0.00599 -0.21309 0.00000 -0.00003 0.00000 31 4ZZ 0.01482 0.54416 0.00000 0.00000 0.00000 32 4XY 0.52741 -0.01442 0.00000 0.32261 0.00000 33 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00023 34 4YZ 0.00000 0.00000 0.55220 0.00000 -0.06231 35 3 F 1S -0.04670 -0.00757 0.00000 0.04179 0.00000 36 2S -0.73874 -0.17731 0.00000 0.93375 0.00000 37 2PX 0.14657 0.05484 0.00000 -0.23936 0.00000 38 2PY -0.06039 0.03441 0.00000 0.01741 0.00000 39 2PZ 0.00000 0.00000 0.03375 0.00000 0.00190 40 3S 1.74657 0.37130 0.00000 -2.04240 0.00000 41 3PX -0.42162 -0.12412 0.00000 0.56100 0.00000 42 3PY 0.09244 -0.06325 0.00000 -0.04542 0.00000 43 3PZ 0.00000 0.00000 -0.04131 0.00000 -0.00209 44 4XX -0.52074 -0.21817 0.00000 0.62693 0.00000 45 4YY 0.22402 0.04472 0.00000 0.43798 0.00000 46 4ZZ -0.52465 0.00119 0.00000 -0.16572 0.00000 47 4XY 0.05196 -0.46516 0.00000 -0.05982 0.00000 48 4XZ 0.00000 0.00000 0.59136 0.00000 0.05209 49 4YZ 0.00000 0.00000 -0.01730 0.00000 0.70284 50 4 F 1S 0.04621 -0.01010 0.00000 -0.04180 0.00000 51 2S 0.72787 -0.21714 0.00000 -0.93377 0.00000 52 2PX 0.14332 -0.06269 0.00000 -0.23935 0.00000 53 2PY 0.06220 0.03107 0.00000 -0.01744 0.00000 54 2PZ 0.00000 0.00000 0.03376 0.00000 0.00191 55 3S -1.72346 0.46559 0.00000 2.04249 0.00000 56 3PX -0.41413 0.14679 0.00000 0.56100 0.00000 57 3PY -0.09581 -0.05811 0.00000 0.04548 0.00000 58 3PZ 0.00000 0.00000 -0.04133 0.00000 -0.00211 59 4XX 0.50797 -0.24615 0.00000 -0.62697 0.00000 60 4YY -0.22123 0.05707 0.00000 -0.43803 0.00000 61 4ZZ 0.52386 -0.02752 0.00000 0.16576 0.00000 62 4XY 0.07726 0.46165 0.00000 -0.05953 0.00000 63 4XZ 0.00000 0.00000 -0.59132 0.00000 -0.05212 64 4YZ 0.00000 0.00000 -0.01760 0.00000 0.70304 51 52 53 54 55 V V V V V Eigenvalues -- 1.84902 1.87466 1.89366 1.92730 1.94220 1 1 Cl 1S 0.00000 0.01196 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00132 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00104 0.00000 4 2PY 0.00000 0.01388 0.00000 0.00001 0.00000 5 2PZ 0.00000 0.00000 0.03239 0.00000 0.00000 6 3S 0.00000 0.35518 0.00000 0.00002 0.00000 7 3PX 0.00000 -0.00001 0.00000 0.02453 0.00000 8 3PY 0.00000 -0.08478 0.00000 -0.00003 0.00000 9 3PZ -0.00001 0.00000 -0.06857 0.00000 -0.00001 10 4S 0.00000 -0.59115 0.00000 -0.00003 0.00000 11 4PX 0.00000 0.00006 0.00000 0.00598 0.00000 12 4PY 0.00000 0.43021 0.00000 0.00000 0.00000 13 4PZ -0.00003 0.00000 -0.22410 0.00000 0.00000 14 5XX 0.00000 -0.04373 0.00000 -0.00003 0.00000 15 5YY 0.00000 -0.03390 0.00000 0.00002 0.00000 16 5ZZ 0.00000 -0.00468 0.00000 0.00000 0.00000 17 5XY 0.00000 -0.00004 0.00000 0.42285 0.00000 18 5XZ -0.01018 0.00000 0.00001 0.00000 0.38194 19 5YZ -0.00002 0.00000 0.30193 0.00000 0.00001 20 2 F 1S 0.00000 -0.02144 0.00000 0.00001 0.00000 21 2S 0.00000 -0.39334 0.00000 -0.00014 0.00000 22 2PX 0.00000 -0.00001 0.00000 -0.03404 0.00000 23 2PY 0.00000 -0.04071 0.00000 -0.00006 0.00000 24 2PZ 0.00000 0.00000 -0.10912 0.00000 0.00000 25 3S 0.00000 0.93789 0.00000 0.00017 0.00000 26 3PX 0.00000 0.00001 0.00000 0.06397 0.00000 27 3PY 0.00000 0.18338 0.00000 0.00008 0.00000 28 3PZ 0.00000 0.00000 0.18474 0.00000 -0.00001 29 4XX 0.00000 -0.18205 0.00000 0.00033 0.00000 30 4YY 0.00000 -0.39447 0.00000 -0.00014 0.00000 31 4ZZ 0.00000 0.19000 0.00000 -0.00021 0.00000 32 4XY 0.00000 -0.00001 0.00000 0.49743 0.00000 33 4XZ 0.39148 0.00000 0.00003 0.00000 0.00450 34 4YZ -0.00006 0.00000 0.83199 0.00000 0.00001 35 3 F 1S 0.00000 -0.01020 0.00000 -0.00697 0.00000 36 2S 0.00000 -0.13351 0.00000 0.11447 0.00000 37 2PX 0.00000 0.02275 0.00000 -0.06290 0.00000 38 2PY 0.00000 0.03941 0.00000 0.01559 0.00000 39 2PZ 0.01448 0.00000 -0.04638 0.00000 0.06731 40 3S 0.00000 0.33935 0.00000 -0.13077 0.00000 41 3PX 0.00000 -0.09099 0.00000 0.08749 0.00000 42 3PY 0.00000 -0.08454 0.00000 -0.02630 0.00000 43 3PZ -0.01859 0.00000 0.08535 0.00000 -0.09600 44 4XX 0.00000 -0.10481 0.00000 0.05766 0.00000 45 4YY 0.00000 -0.56080 0.00000 -0.28515 0.00000 46 4ZZ 0.00000 0.51059 0.00000 0.23928 0.00000 47 4XY 0.00000 0.21503 0.00000 0.51277 0.00000 48 4XZ 0.04922 0.00000 -0.40087 0.00000 0.69772 49 4YZ 0.65024 0.00000 0.06773 0.00000 -0.05366 50 4 F 1S 0.00000 -0.01021 0.00000 0.00696 0.00000 51 2S 0.00000 -0.13357 0.00000 -0.11439 0.00000 52 2PX 0.00000 -0.02276 0.00000 -0.06286 0.00000 53 2PY 0.00000 0.03941 0.00000 -0.01569 0.00000 54 2PZ -0.01450 0.00000 -0.04637 0.00000 -0.06732 55 3S 0.00000 0.33951 0.00000 0.13072 0.00000 56 3PX 0.00000 0.09103 0.00000 0.08743 0.00000 57 3PY 0.00000 -0.08453 0.00000 0.02643 0.00000 58 3PZ 0.01863 0.00000 0.08535 0.00000 0.09602 59 4XX 0.00000 -0.10482 0.00000 -0.05767 0.00000 60 4YY 0.00000 -0.56085 0.00000 0.28492 0.00000 61 4ZZ 0.00000 0.51058 0.00000 -0.23908 0.00000 62 4XY 0.00000 -0.21512 0.00000 0.51311 0.00000 63 4XZ 0.04947 0.00000 0.40083 0.00000 0.69775 64 4YZ -0.64992 0.00000 0.06786 0.00000 0.05368 56 57 58 59 60 V V V V V Eigenvalues -- 1.94978 1.99853 2.21539 2.32038 2.60815 1 1 Cl 1S -0.00215 0.00000 -0.00001 -0.05165 0.01282 2 2S -0.00335 0.00000 0.00005 0.28911 -0.07616 3 2PX -0.00001 0.00561 0.19284 -0.00004 0.00002 4 2PY 0.01821 -0.00003 -0.00001 -0.12075 -0.10392 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.07572 0.00004 -0.00012 -0.99333 0.29606 7 3PX 0.00008 0.03156 -0.74188 0.00016 -0.00008 8 3PY -0.02560 0.00006 0.00003 0.50598 0.45384 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.13642 -0.00008 -0.00019 -1.07117 0.17677 11 4PX -0.00061 -0.45908 -0.63706 0.00007 -0.00003 12 4PY -0.16536 0.00013 0.00006 0.39363 0.12985 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.05229 0.00009 -0.00003 0.02064 0.69302 15 5YY 0.08384 -0.00012 0.00007 0.09981 -0.88836 16 5ZZ -0.01485 0.00002 0.00015 0.93717 -0.23808 17 5XY -0.00019 -0.01213 0.11382 -0.00004 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.02881 -0.00003 0.00000 -0.00674 0.01333 21 2S -0.17781 0.00023 -0.00013 -0.82172 -0.62929 22 2PX -0.00020 -0.25939 0.02710 -0.00001 0.00001 23 2PY -0.11219 0.00012 -0.00004 -0.27783 -0.27377 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.01047 -0.00012 0.00026 1.58124 0.90933 26 3PX 0.00033 0.41886 0.02816 0.00003 -0.00002 27 3PY 0.10666 -0.00013 0.00010 0.79630 0.71757 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.67421 -0.00063 -0.00002 -0.54204 -0.26545 30 4YY -0.14241 0.00020 0.00000 0.56363 0.63188 31 4ZZ -0.40770 0.00035 -0.00007 -0.36218 -0.41149 32 4XY 0.00028 0.60265 0.07373 0.00004 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.00678 -0.02028 0.00198 -0.01318 0.00186 36 2S 0.15064 -0.10943 -0.78222 -0.41477 0.45666 37 2PX -0.06226 -0.03277 0.30911 0.14823 -0.21211 38 2PY -0.11817 -0.13803 -0.02287 -0.00951 -0.00950 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.20084 0.42709 1.37790 0.85282 -0.73290 41 3PX 0.09853 -0.03373 -0.70112 -0.41956 0.50234 42 3PY 0.17821 0.20379 0.04756 -0.00938 -0.00579 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.08502 -0.11361 0.51169 0.34066 -0.42677 45 4YY -0.22193 -0.31369 -0.43048 -0.38982 0.25637 46 4ZZ 0.16868 0.21571 -0.40390 -0.22589 0.35176 47 4XY -0.47010 -0.46336 -0.03080 -0.02661 0.04519 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S -0.00673 0.02029 -0.00199 -0.01317 0.00186 51 2S 0.15122 0.10913 0.78208 -0.41496 0.45680 52 2PX 0.06231 -0.03290 0.30905 -0.14830 0.21216 53 2PY -0.11792 0.13828 0.02287 -0.00953 -0.00951 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.20234 -0.42671 -1.37759 0.85314 -0.73311 56 3PX -0.09881 -0.03353 -0.70097 0.41975 -0.50249 57 3PY 0.17784 -0.20418 -0.04758 -0.00933 -0.00578 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.08553 0.11344 -0.51154 0.34085 -0.42686 60 4YY -0.22147 0.31413 0.43030 -0.38995 0.25638 61 4ZZ 0.16837 -0.21604 0.40379 -0.22597 0.35184 62 4XY 0.46878 -0.46427 -0.03080 0.02669 -0.04518 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 V V V V Eigenvalues -- 3.64110 3.80984 4.20928 4.30352 1 1 Cl 1S 0.01801 0.01204 0.00000 0.16093 2 2S -0.03669 -0.01203 -0.00001 -0.76008 3 2PX 0.00000 0.00000 -0.02757 -0.00001 4 2PY -0.00262 -0.02622 0.00000 -0.03620 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 0.65868 0.45787 0.00001 5.40409 7 3PX 0.00001 0.00000 0.18525 0.00003 8 3PY 0.01999 0.23306 -0.00001 0.15074 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S -0.92471 -0.87473 -0.00004 0.03233 11 4PX -0.00004 0.00002 1.63440 -0.00001 12 4PY 0.21295 0.61526 0.00001 -0.03839 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5XX -0.41285 -0.06096 -0.00003 -2.61252 15 5YY -0.19834 -0.36574 0.00000 -2.48325 16 5ZZ -0.10299 0.00037 -0.00001 -2.33353 17 5XY 0.00000 0.00000 -0.04497 -0.00001 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.08373 -0.60620 0.00001 0.04341 21 2S -0.16846 -1.55163 0.00007 -0.02471 22 2PX -0.00001 0.00000 -0.03408 0.00000 23 2PY -0.00398 -0.25699 0.00002 -0.04885 24 2PZ 0.00000 0.00000 0.00000 0.00000 25 3S 1.01191 6.99020 -0.00018 -0.35149 26 3PX 0.00004 0.00000 -0.04470 0.00001 27 3PY 0.10272 0.77767 -0.00004 0.15125 28 3PZ 0.00000 0.00000 0.00000 0.00000 29 4XX -0.43813 -2.50479 0.00003 0.07036 30 4YY -0.26423 -2.12432 0.00005 0.39674 31 4ZZ -0.23470 -2.55007 0.00008 0.07610 32 4XY 0.00002 0.00000 0.03484 0.00001 33 4XZ 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.39339 0.05926 0.48529 0.03127 36 2S -0.78725 0.12990 1.46104 -0.07099 37 2PX 0.13215 -0.04313 -0.21839 0.07155 38 2PY 0.00521 -0.03929 0.02324 -0.00474 39 2PZ 0.00000 0.00000 0.00000 0.00000 40 3S 4.10707 -0.53382 -6.12976 -0.17384 41 3PX -0.36170 0.03049 0.72613 -0.15616 42 3PY -0.01672 0.05224 -0.06596 0.01066 43 3PZ 0.00000 0.00000 0.00000 0.00000 44 4XX -1.36994 0.23266 1.79486 0.32636 45 4YY -1.62423 0.17201 2.00211 0.01480 46 4ZZ -1.60376 0.33200 2.00037 0.01266 47 4XY -0.00375 -0.06896 0.02020 -0.01560 48 4XZ 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 50 4 F 1S -0.39336 0.05925 -0.48532 0.03128 51 2S -0.78720 0.12991 -1.46115 -0.07099 52 2PX -0.13215 0.04313 -0.21841 -0.07155 53 2PY 0.00521 -0.03930 -0.02324 -0.00474 54 2PZ 0.00000 0.00000 0.00000 0.00000 55 3S 4.10679 -0.53375 6.13022 -0.17387 56 3PX 0.36169 -0.03052 0.72618 0.15618 57 3PY -0.01672 0.05230 0.06598 0.01066 58 3PZ 0.00000 0.00000 0.00000 0.00000 59 4XX -1.36982 0.23261 -1.79498 0.32640 60 4YY -1.62412 0.17195 -2.00226 0.01481 61 4ZZ -1.60366 0.33198 -2.00052 0.01266 62 4XY 0.00376 0.06901 0.02020 0.01561 63 4XZ 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16260 2 2S -0.62456 2.41180 3 2PX 0.00000 0.00000 2.05234 4 2PY -0.00772 0.03656 0.00000 2.05806 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.16058 6 3S 0.07657 -0.55739 0.00000 -0.07805 0.00000 7 3PX 0.00000 0.00000 -0.16896 0.00000 0.00000 8 3PY 0.02016 -0.09507 0.00000 -0.18259 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.46614 10 4S 0.06122 -0.25544 -0.00001 -0.08473 0.00000 11 4PX 0.00000 0.00000 -0.04545 0.00000 0.00000 12 4PY 0.00896 -0.04105 0.00000 -0.07027 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.20912 14 5XX 0.01689 0.00011 0.00000 0.01053 0.00000 15 5YY 0.02366 -0.03074 0.00000 0.01265 0.00000 16 5ZZ 0.02275 -0.02675 0.00000 -0.00906 0.00000 17 5XY 0.00000 0.00000 0.00411 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00301 20 2 F 1S 0.00225 -0.00938 0.00000 -0.00184 0.00000 21 2S -0.00455 0.02005 0.00000 0.00520 0.00000 22 2PX 0.00000 0.00000 -0.01463 0.00001 0.00000 23 2PY 0.00876 -0.03402 0.00000 0.17516 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.03796 25 3S -0.01283 0.05391 0.00000 -0.02069 0.00000 26 3PX 0.00000 0.00000 -0.00792 0.00001 0.00000 27 3PY 0.00386 -0.01314 0.00000 0.12163 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.03557 29 4XX -0.00001 0.00056 0.00000 -0.00108 0.00000 30 4YY 0.00265 -0.01128 0.00000 0.01964 0.00000 31 4ZZ 0.00029 -0.00080 0.00000 -0.00239 0.00000 32 4XY 0.00000 0.00000 -0.00500 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00790 35 3 F 1S 0.00313 -0.01353 -0.00012 -0.00253 0.00000 36 2S -0.00517 0.02312 0.00001 0.00410 0.00000 37 2PX 0.00363 -0.02168 0.13564 -0.04972 0.00000 38 2PY -0.00690 0.03252 -0.01096 -0.02616 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.03726 40 3S -0.01897 0.08199 0.02295 0.01699 0.00000 41 3PX 0.00600 -0.03145 0.09646 -0.04101 0.00000 42 3PY -0.00540 0.02543 -0.00741 -0.01498 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.03507 44 4XX 0.00256 -0.01052 -0.01593 0.00214 0.00000 45 4YY 0.00085 -0.00331 0.00158 -0.00139 0.00000 46 4ZZ 0.00093 -0.00369 0.00175 -0.00091 0.00000 47 4XY -0.00017 0.00075 0.00086 0.00396 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00573 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00044 50 4 F 1S 0.00313 -0.01353 0.00012 -0.00253 0.00000 51 2S -0.00517 0.02312 -0.00001 0.00410 0.00000 52 2PX -0.00363 0.02167 0.13565 0.04972 0.00000 53 2PY -0.00690 0.03251 0.01097 -0.02615 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.03726 55 3S -0.01897 0.08199 -0.02295 0.01699 0.00000 56 3PX -0.00600 0.03145 0.09646 0.04101 0.00000 57 3PY -0.00540 0.02543 0.00741 -0.01498 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.03507 59 4XX 0.00256 -0.01052 0.01593 0.00214 0.00000 60 4YY 0.00085 -0.00331 -0.00158 -0.00139 0.00000 61 4ZZ 0.00093 -0.00369 -0.00175 -0.00091 0.00000 62 4XY 0.00017 -0.00075 0.00086 -0.00396 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00573 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00044 6 7 8 9 10 6 3S 1.54291 7 3PX 0.00001 0.58728 8 3PY 0.20210 0.00000 0.61821 9 3PZ 0.00000 0.00000 0.00000 1.39018 10 4S 0.51371 0.00001 0.21057 0.00000 0.23958 11 4PX 0.00000 0.08397 -0.00001 0.00000 0.00000 12 4PY 0.09110 0.00000 0.14762 0.00000 0.05793 13 4PZ 0.00000 0.00000 0.00000 0.52195 0.00000 14 5XX -0.06797 0.00000 -0.02485 0.00000 -0.05223 15 5YY 0.00157 0.00000 -0.04369 0.00000 0.00216 16 5ZZ -0.01383 0.00000 0.02894 0.00000 0.01283 17 5XY 0.00000 -0.01546 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.01076 0.00000 20 2 F 1S 0.02864 0.00000 -0.00559 0.00000 0.01235 21 2S -0.06574 0.00000 0.00229 0.00000 -0.03202 22 2PX 0.00000 0.02756 -0.00002 0.00000 0.00000 23 2PY 0.08024 0.00000 -0.45065 0.00000 -0.06764 24 2PZ 0.00000 0.00000 0.00000 -0.11987 0.00000 25 3S -0.13441 0.00000 0.08796 0.00000 -0.03986 26 3PX 0.00000 0.01462 -0.00002 0.00000 0.00000 27 3PY 0.02560 0.00000 -0.29067 0.00000 -0.05444 28 3PZ 0.00000 0.00000 0.00000 -0.10707 0.00000 29 4XX -0.00172 0.00000 -0.00287 0.00000 -0.00109 30 4YY 0.01799 0.00000 -0.03911 0.00000 -0.00374 31 4ZZ 0.00139 0.00000 0.00046 0.00000 0.00049 32 4XY 0.00000 0.00924 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 0.01756 0.00000 35 3 F 1S 0.03656 0.00815 0.00632 0.00000 0.01715 36 2S -0.06929 -0.01384 -0.01049 0.00000 -0.03398 37 2PX 0.05340 -0.35249 0.13472 0.00000 0.13881 38 2PY -0.07381 0.02268 0.05875 0.00000 -0.08038 39 2PZ 0.00000 0.00000 0.00000 -0.11956 0.00000 40 3S -0.19362 -0.08004 -0.04226 0.00000 -0.08406 41 3PX 0.07915 -0.23410 0.11010 0.00000 0.11826 42 3PY -0.05803 0.01479 0.03394 0.00000 -0.06061 43 3PZ 0.00000 0.00000 0.00000 -0.10620 0.00000 44 4XX 0.01624 0.03066 -0.00555 0.00000 -0.00153 45 4YY 0.00713 -0.00049 0.00320 0.00000 0.00359 46 4ZZ 0.00806 -0.00082 0.00255 0.00000 0.00409 47 4XY -0.00126 -0.00149 -0.00765 0.00000 -0.00003 48 4XZ 0.00000 0.00000 0.00000 -0.01281 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00115 0.00000 50 4 F 1S 0.03656 -0.00815 0.00632 0.00000 0.01715 51 2S -0.06929 0.01384 -0.01049 0.00000 -0.03398 52 2PX -0.05338 -0.35250 -0.13472 0.00000 -0.13881 53 2PY -0.07381 -0.02270 0.05874 0.00000 -0.08037 54 2PZ 0.00000 0.00000 0.00000 -0.11956 0.00000 55 3S -0.19364 0.08004 -0.04227 0.00000 -0.08407 56 3PX -0.07914 -0.23410 -0.11009 0.00000 -0.11826 57 3PY -0.05803 -0.01481 0.03393 0.00000 -0.06061 58 3PZ 0.00000 0.00000 0.00000 -0.10621 0.00000 59 4XX 0.01624 -0.03067 -0.00555 0.00000 -0.00153 60 4YY 0.00713 0.00049 0.00320 0.00000 0.00359 61 4ZZ 0.00806 0.00082 0.00255 0.00000 0.00409 62 4XY 0.00126 -0.00149 0.00765 0.00000 0.00003 63 4XZ 0.00000 0.00000 0.00000 0.01281 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00116 0.00000 11 12 13 14 15 11 4PX 0.02402 12 4PY 0.00000 0.06633 13 4PZ 0.00000 0.00000 0.19875 14 5XX 0.00000 -0.02040 0.00000 0.03720 15 5YY 0.00000 0.00366 0.00000 -0.01763 0.01662 16 5ZZ 0.00000 0.00534 0.00000 -0.00782 0.00175 17 5XY 0.00213 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00438 0.00000 0.00000 20 2 F 1S 0.00000 -0.01282 0.00000 0.00463 -0.00796 21 2S 0.00000 0.02963 0.00000 -0.01036 0.02222 22 2PX 0.06206 -0.00001 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.03660 0.00000 -0.04533 0.07551 24 2PZ 0.00000 0.00000 -0.04260 0.00000 0.00000 25 3S 0.00000 0.05457 0.00000 -0.00727 0.01556 26 3PX 0.03734 -0.00001 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01669 0.00000 -0.03025 0.05144 28 3PZ 0.00000 0.00000 -0.03860 0.00000 0.00000 29 4XX 0.00000 -0.00247 0.00000 0.00110 -0.00062 30 4YY 0.00000 -0.00223 0.00000 -0.00390 0.00715 31 4ZZ 0.00000 0.00060 0.00000 -0.00035 0.00029 32 4XY 0.00202 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 0.00669 0.00000 0.00000 35 3 F 1S 0.00555 0.00150 0.00000 -0.00964 0.00417 36 2S -0.01508 -0.00384 0.00000 0.02362 -0.00915 37 2PX -0.04269 0.07492 0.00000 -0.11527 0.05334 38 2PY 0.06333 0.10455 0.00000 0.01256 0.01164 39 2PZ 0.00000 0.00000 -0.01358 0.00000 0.00000 40 3S -0.03217 -0.00872 0.00000 0.03043 -0.00730 41 3PX -0.02556 0.05754 0.00000 -0.08748 0.03892 42 3PY 0.04492 0.07106 0.00000 0.01007 0.00812 43 3PZ 0.00000 0.00000 -0.01774 0.00000 0.00000 44 4XX 0.00376 -0.00406 0.00000 0.00681 -0.00361 45 4YY 0.00104 0.00100 0.00000 -0.00093 0.00014 46 4ZZ 0.00038 0.00028 0.00000 -0.00097 0.00005 47 4XY -0.00198 -0.00431 0.00000 -0.00030 0.00022 48 4XZ 0.00000 0.00000 -0.00568 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00047 0.00000 0.00000 50 4 F 1S -0.00555 0.00150 0.00000 -0.00964 0.00417 51 2S 0.01508 -0.00384 0.00000 0.02362 -0.00915 52 2PX -0.04267 -0.07492 0.00000 0.11527 -0.05334 53 2PY -0.06334 0.10453 0.00000 0.01257 0.01163 54 2PZ 0.00000 0.00000 -0.01359 0.00000 0.00000 55 3S 0.03218 -0.00872 0.00000 0.03043 -0.00730 56 3PX -0.02554 -0.05754 0.00000 0.08748 -0.03893 57 3PY -0.04493 0.07104 0.00000 0.01007 0.00811 58 3PZ 0.00000 0.00000 -0.01775 0.00000 0.00000 59 4XX -0.00376 -0.00406 0.00000 0.00681 -0.00361 60 4YY -0.00104 0.00100 0.00000 -0.00093 0.00014 61 4ZZ -0.00038 0.00028 0.00000 -0.00097 0.00005 62 4XY -0.00199 0.00431 0.00000 0.00030 -0.00022 63 4XZ 0.00000 0.00000 0.00568 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00047 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00496 17 5XY 0.00000 0.01138 18 5XZ 0.00000 0.00000 0.00762 19 5YZ 0.00000 0.00000 0.00000 0.00466 20 2 F 1S 0.00333 0.00000 0.00000 0.00000 2.08776 21 2S -0.00677 0.00000 0.00000 0.00000 -0.21842 22 2PX 0.00000 -0.05361 0.00000 0.00000 0.00000 23 2PY -0.01716 0.00000 0.00000 0.00000 0.02777 24 2PZ 0.00000 0.00000 0.00000 -0.06336 0.00000 25 3S -0.00358 0.00000 0.00000 0.00000 -0.23671 26 3PX 0.00000 -0.04095 0.00000 0.00000 0.00000 27 3PY -0.01133 0.00000 0.00000 0.00000 0.01145 28 3PZ 0.00000 0.00000 0.00000 -0.04399 0.00000 29 4XX -0.00020 0.00000 0.00000 0.00000 -0.01777 30 4YY -0.00219 0.00000 0.00000 0.00000 -0.02645 31 4ZZ -0.00003 0.00000 0.00000 0.00000 -0.01807 32 4XY 0.00000 -0.00365 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00055 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00257 0.00000 35 3 F 1S 0.00385 0.00011 0.00000 0.00000 0.00013 36 2S -0.00762 0.00177 0.00000 0.00000 0.00109 37 2PX 0.03222 0.00780 0.00000 0.00000 -0.00623 38 2PY -0.01334 0.05398 0.00000 0.00000 -0.01415 39 2PZ 0.00000 0.00000 0.05729 -0.00085 0.00000 40 3S -0.00894 -0.00332 0.00000 0.00000 -0.00438 41 3PX 0.02413 0.00620 0.00000 0.00000 -0.00348 42 3PY -0.00980 0.04102 0.00000 0.00000 -0.00890 43 3PZ 0.00000 0.00000 0.04231 -0.00052 0.00000 44 4XX -0.00220 0.00018 0.00000 0.00000 0.00142 45 4YY 0.00020 0.00088 0.00000 0.00000 -0.00010 46 4ZZ 0.00027 0.00102 0.00000 0.00000 0.00059 47 4XY 0.00017 -0.00265 0.00000 0.00000 0.00027 48 4XZ 0.00000 0.00000 -0.00218 0.00015 0.00000 49 4YZ 0.00000 0.00000 0.00011 0.00023 0.00000 50 4 F 1S 0.00385 -0.00011 0.00000 0.00000 0.00013 51 2S -0.00762 -0.00177 0.00000 0.00000 0.00109 52 2PX -0.03222 0.00780 0.00000 0.00000 0.00623 53 2PY -0.01334 -0.05399 0.00000 0.00000 -0.01415 54 2PZ 0.00000 0.00000 -0.05729 -0.00086 0.00000 55 3S -0.00894 0.00332 0.00000 0.00000 -0.00438 56 3PX -0.02413 0.00620 0.00000 0.00000 0.00349 57 3PY -0.00980 -0.04102 0.00000 0.00000 -0.00890 58 3PZ 0.00000 0.00000 -0.04232 -0.00052 0.00000 59 4XX -0.00220 -0.00018 0.00000 0.00000 0.00142 60 4YY 0.00020 -0.00088 0.00000 0.00000 -0.00010 61 4ZZ 0.00027 -0.00102 0.00000 0.00000 0.00059 62 4XY -0.00017 -0.00265 0.00000 0.00000 -0.00027 63 4XZ 0.00000 0.00000 -0.00218 -0.00015 0.00000 64 4YZ 0.00000 0.00000 -0.00011 0.00023 0.00000 21 22 23 24 25 21 2S 0.57389 22 2PX 0.00000 0.90465 23 2PY -0.04908 -0.00002 0.55415 24 2PZ 0.00000 0.00000 0.00000 0.91611 25 3S 0.59315 -0.00001 -0.11746 0.00000 0.63392 26 3PX 0.00000 0.61731 -0.00001 0.00000 -0.00001 27 3PY -0.01924 -0.00002 0.36890 0.00000 -0.05941 28 3PZ 0.00000 0.00000 0.00000 0.64069 0.00000 29 4XX 0.00396 0.00000 -0.00335 0.00000 0.00337 30 4YY 0.02338 0.00000 0.04525 0.00000 0.01744 31 4ZZ 0.00460 0.00000 -0.00008 0.00000 0.00479 32 4XY 0.00000 0.03325 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 0.03282 0.00000 35 3 F 1S 0.00102 0.00962 0.00185 0.00000 -0.00449 36 2S -0.00443 -0.02801 -0.00819 0.00000 0.00538 37 2PX 0.01527 0.07209 0.09150 0.00000 0.02475 38 2PY 0.03262 0.05670 0.11046 0.00000 0.07955 39 2PZ 0.00000 0.00000 0.00000 -0.00184 0.00000 40 3S 0.00747 -0.03210 0.00755 0.00000 0.02283 41 3PX 0.00888 0.06177 0.06307 0.00000 0.01437 42 3PY 0.02125 0.02024 0.08094 0.00000 0.05342 43 3PZ 0.00000 0.00000 0.00000 0.00174 0.00000 44 4XX -0.00328 -0.00958 -0.00575 0.00000 -0.00475 45 4YY 0.00008 0.00266 -0.00073 0.00000 0.00006 46 4ZZ -0.00104 -0.00362 -0.00106 0.00000 -0.00145 47 4XY -0.00095 0.00696 0.00156 0.00000 -0.00302 48 4XZ 0.00000 0.00000 0.00000 0.00132 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00351 0.00000 50 4 F 1S 0.00102 -0.00962 0.00185 0.00000 -0.00449 51 2S -0.00443 0.02802 -0.00820 0.00000 0.00537 52 2PX -0.01527 0.07208 -0.09151 0.00000 -0.02476 53 2PY 0.03263 -0.05670 0.11046 0.00000 0.07953 54 2PZ 0.00000 0.00000 0.00000 -0.00185 0.00000 55 3S 0.00747 0.03210 0.00754 0.00000 0.02283 56 3PX -0.00889 0.06177 -0.06308 0.00000 -0.01438 57 3PY 0.02126 -0.02023 0.08094 0.00000 0.05341 58 3PZ 0.00000 0.00000 0.00000 0.00174 0.00000 59 4XX -0.00328 0.00958 -0.00575 0.00000 -0.00475 60 4YY 0.00009 -0.00266 -0.00073 0.00000 0.00006 61 4ZZ -0.00104 0.00362 -0.00106 0.00000 -0.00145 62 4XY 0.00095 0.00696 -0.00156 0.00000 0.00302 63 4XZ 0.00000 0.00000 0.00000 -0.00132 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00352 0.00000 26 27 28 29 30 26 3PX 0.42380 27 3PY -0.00001 0.24797 28 3PZ 0.00000 0.00000 0.44847 29 4XX 0.00000 -0.00258 0.00000 0.00032 30 4YY 0.00000 0.03039 0.00000 0.00011 0.00539 31 4ZZ 0.00000 0.00006 0.00000 0.00015 0.00038 32 4XY 0.02347 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 0.02258 0.00000 0.00000 35 3 F 1S 0.00555 0.00007 0.00000 -0.00020 0.00121 36 2S -0.01818 -0.00379 0.00000 0.00053 -0.00276 37 2PX 0.04971 0.06545 0.00000 -0.00398 0.00468 38 2PY 0.00579 0.09953 0.00000 -0.00637 0.00903 39 2PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 40 3S -0.01654 0.01013 0.00000 0.00042 -0.00208 41 3PX 0.04145 0.04439 0.00000 -0.00293 0.00334 42 3PY -0.01039 0.07203 0.00000 -0.00443 0.00654 43 3PZ 0.00000 0.00000 0.00239 0.00000 0.00000 44 4XX -0.00693 -0.00463 0.00000 0.00027 -0.00027 45 4YY 0.00124 -0.00059 0.00000 -0.00002 -0.00003 46 4ZZ -0.00290 -0.00099 0.00000 0.00001 -0.00009 47 4XY 0.00605 0.00026 0.00000 0.00020 0.00013 48 4XZ 0.00000 0.00000 0.00116 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00247 0.00000 0.00000 50 4 F 1S -0.00555 0.00007 0.00000 -0.00020 0.00121 51 2S 0.01819 -0.00380 0.00000 0.00053 -0.00276 52 2PX 0.04971 -0.06546 0.00000 0.00398 -0.00468 53 2PY -0.00578 0.09953 0.00000 -0.00637 0.00903 54 2PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 55 3S 0.01654 0.01012 0.00000 0.00042 -0.00208 56 3PX 0.04145 -0.04440 0.00000 0.00293 -0.00334 57 3PY 0.01039 0.07203 0.00000 -0.00442 0.00654 58 3PZ 0.00000 0.00000 0.00239 0.00000 0.00000 59 4XX 0.00693 -0.00463 0.00000 0.00027 -0.00027 60 4YY -0.00124 -0.00059 0.00000 -0.00002 -0.00003 61 4ZZ 0.00291 -0.00099 0.00000 0.00001 -0.00009 62 4XY 0.00605 -0.00026 0.00000 -0.00020 -0.00013 63 4XZ 0.00000 0.00000 -0.00116 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00247 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00018 32 4XY 0.00000 0.00162 33 4XZ 0.00000 0.00000 0.00004 34 4YZ 0.00000 0.00000 0.00000 0.00153 35 3 F 1S 0.00068 0.00037 0.00000 0.00000 2.08745 36 2S -0.00104 -0.00163 0.00000 0.00000 -0.21361 37 2PX 0.00057 -0.00312 0.00000 0.00000 -0.02047 38 2PY 0.00073 -0.00852 0.00000 0.00000 0.00145 39 2PZ 0.00000 0.00000 0.00411 -0.00235 0.00000 40 3S -0.00112 -0.00144 0.00000 0.00000 -0.24078 41 3PX 0.00046 -0.00191 0.00000 0.00000 -0.00806 42 3PY 0.00048 -0.00708 0.00000 0.00000 0.00040 43 3PZ 0.00000 0.00000 0.00304 -0.00189 0.00000 44 4XX -0.00007 0.00001 0.00000 0.00000 -0.02417 45 4YY 0.00000 -0.00011 0.00000 0.00000 -0.01764 46 4ZZ -0.00001 -0.00029 0.00000 0.00000 -0.01708 47 4XY -0.00003 0.00066 0.00000 0.00000 -0.00003 48 4XZ 0.00000 0.00000 -0.00016 -0.00014 0.00000 49 4YZ 0.00000 0.00000 0.00001 -0.00012 0.00000 50 4 F 1S 0.00068 -0.00037 0.00000 0.00000 0.00067 51 2S -0.00104 0.00163 0.00000 0.00000 0.00000 52 2PX -0.00056 -0.00312 0.00000 0.00000 -0.01542 53 2PY 0.00073 0.00852 0.00000 0.00000 -0.00657 54 2PZ 0.00000 0.00000 -0.00411 -0.00235 0.00000 55 3S -0.00112 0.00144 0.00000 0.00000 -0.00339 56 3PX -0.00046 -0.00191 0.00000 0.00000 -0.01187 57 3PY 0.00048 0.00708 0.00000 0.00000 -0.00452 58 3PZ 0.00000 0.00000 -0.00304 -0.00189 0.00000 59 4XX -0.00007 -0.00001 0.00000 0.00000 -0.00021 60 4YY 0.00000 0.00011 0.00000 0.00000 0.00066 61 4ZZ -0.00001 0.00029 0.00000 0.00000 0.00079 62 4XY 0.00003 0.00066 0.00000 0.00000 -0.00006 63 4XZ 0.00000 0.00000 -0.00016 0.00014 0.00000 64 4YZ 0.00000 0.00000 -0.00001 -0.00012 0.00000 36 37 38 39 40 36 2S 0.55163 37 2PX 0.04009 0.63629 38 2PY 0.00326 -0.01147 0.84668 39 2PZ 0.00000 0.00000 0.00000 0.88668 40 3S 0.59248 0.07097 -0.02138 0.00000 0.66095 41 3PX 0.01549 0.45777 -0.00272 0.00000 0.02956 42 3PY 0.00416 -0.01256 0.60685 0.00000 -0.01400 43 3PZ 0.00000 0.00000 0.00000 0.64258 0.00000 44 4XX 0.01743 -0.04175 0.00097 0.00000 0.01357 45 4YY 0.00305 0.00448 0.00638 0.00000 0.00180 46 4ZZ 0.00184 0.00367 0.00186 0.00000 0.00056 47 4XY -0.00037 0.00086 -0.02855 0.00000 0.00138 48 4XZ 0.00000 0.00000 0.00000 -0.02744 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00132 0.00000 50 4 F 1S 0.00000 0.01542 -0.00657 0.00000 -0.00339 51 2S 0.00182 -0.03304 -0.00442 0.00000 0.00152 52 2PX 0.03305 -0.18395 0.05129 0.00000 0.07936 53 2PY -0.00441 -0.05130 -0.01149 0.00000 0.07632 54 2PZ 0.00000 0.00000 0.00000 0.02518 0.00000 55 3S 0.00153 -0.07938 0.07632 0.00000 -0.00073 56 3PX 0.02398 -0.15360 0.05757 0.00000 0.05740 57 3PY -0.00412 -0.04007 -0.02175 0.00000 0.05469 58 3PZ 0.00000 0.00000 0.00000 0.00630 0.00000 59 4XX 0.00142 -0.00479 -0.00557 0.00000 0.00387 60 4YY -0.00013 0.00192 -0.00905 0.00000 0.00002 61 4ZZ -0.00037 0.00233 -0.00929 0.00000 -0.00066 62 4XY -0.00062 0.00009 -0.00414 0.00000 0.00187 63 4XZ 0.00000 0.00000 0.00000 -0.00540 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00000 41 42 43 44 45 41 3PX 0.33205 42 3PY -0.00530 0.43580 43 3PZ 0.00000 0.00000 0.46617 44 4XX -0.02952 0.00116 0.00000 0.00419 45 4YY 0.00365 0.00461 0.00000 0.00016 0.00036 46 4ZZ 0.00302 0.00152 0.00000 0.00020 0.00031 47 4XY 0.00024 -0.02067 0.00000 -0.00023 -0.00027 48 4XZ 0.00000 0.00000 -0.01973 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00093 0.00000 0.00000 50 4 F 1S 0.01187 -0.00452 0.00000 -0.00021 0.00066 51 2S -0.02398 -0.00412 0.00000 0.00142 -0.00013 52 2PX -0.15360 0.04006 0.00000 0.00480 -0.00192 53 2PY -0.05758 -0.02175 0.00000 -0.00557 -0.00905 54 2PZ 0.00000 0.00000 0.00630 0.00000 0.00000 55 3S -0.05741 0.05469 0.00000 0.00387 0.00003 56 3PX -0.12610 0.04379 0.00000 0.00450 -0.00143 57 3PY -0.04380 -0.02567 0.00000 -0.00401 -0.00663 58 3PZ 0.00000 0.00000 -0.00377 0.00000 0.00000 59 4XX -0.00450 -0.00401 0.00000 -0.00004 -0.00006 60 4YY 0.00144 -0.00663 0.00000 -0.00006 -0.00009 61 4ZZ 0.00189 -0.00686 0.00000 -0.00008 -0.00004 62 4XY -0.00044 -0.00371 0.00000 -0.00033 -0.00028 63 4XZ 0.00000 0.00000 -0.00453 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00023 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00033 47 4XY -0.00018 0.00114 48 4XZ 0.00000 0.00000 0.00107 49 4YZ 0.00000 0.00000 -0.00006 0.00002 50 4 F 1S 0.00079 0.00006 0.00000 0.00000 2.08745 51 2S -0.00037 0.00062 0.00000 0.00000 -0.21361 52 2PX -0.00232 0.00009 0.00000 0.00000 0.02047 53 2PY -0.00929 0.00414 0.00000 0.00000 0.00145 54 2PZ 0.00000 0.00000 0.00540 -0.00026 0.00000 55 3S -0.00066 -0.00187 0.00000 0.00000 -0.24078 56 3PX -0.00189 -0.00044 0.00000 0.00000 0.00806 57 3PY -0.00686 0.00371 0.00000 0.00000 0.00040 58 3PZ 0.00000 0.00000 0.00453 -0.00023 0.00000 59 4XX -0.00008 0.00033 0.00000 0.00000 -0.02417 60 4YY -0.00004 0.00028 0.00000 0.00000 -0.01764 61 4ZZ -0.00002 0.00033 0.00000 0.00000 -0.01708 62 4XY -0.00033 0.00030 0.00000 0.00000 0.00003 63 4XZ 0.00000 0.00000 0.00018 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 52 53 54 55 51 2S 0.55163 52 2PX -0.04009 0.63629 53 2PY 0.00326 0.01145 0.84669 54 2PZ 0.00000 0.00000 0.00000 0.88668 55 3S 0.59248 -0.07097 -0.02139 0.00000 0.66095 56 3PX -0.01549 0.45777 0.00271 0.00000 -0.02956 57 3PY 0.00416 0.01255 0.60685 0.00000 -0.01400 58 3PZ 0.00000 0.00000 0.00000 0.64258 0.00000 59 4XX 0.01743 0.04175 0.00097 0.00000 0.01357 60 4YY 0.00305 -0.00448 0.00638 0.00000 0.00180 61 4ZZ 0.00184 -0.00367 0.00186 0.00000 0.00056 62 4XY 0.00038 0.00086 0.02856 0.00000 -0.00138 63 4XZ 0.00000 0.00000 0.00000 0.02745 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00132 0.00000 56 57 58 59 60 56 3PX 0.33205 57 3PY 0.00529 0.43580 58 3PZ 0.00000 0.00000 0.46617 59 4XX 0.02952 0.00116 0.00000 0.00419 60 4YY -0.00365 0.00461 0.00000 0.00016 0.00036 61 4ZZ -0.00302 0.00152 0.00000 0.00020 0.00031 62 4XY 0.00024 0.02067 0.00000 0.00023 0.00027 63 4XZ 0.00000 0.00000 0.01973 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00094 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00033 62 4XY 0.00018 0.00114 63 4XZ 0.00000 0.00000 0.00108 64 4YZ 0.00000 0.00000 0.00006 0.00002 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16260 2 2S -0.16688 2.41180 3 2PX 0.00000 0.00000 2.05234 4 2PY 0.00000 0.00000 0.00000 2.05806 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.16058 6 3S 0.00086 -0.18718 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.05499 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.05942 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15170 10 4S 0.00209 -0.06530 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00324 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00502 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01493 14 5XX 0.00004 0.00002 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00471 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00410 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00002 0.00000 -0.00015 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00003 0.00111 0.00000 0.00032 0.00000 26 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 27 3PY 0.00003 -0.00090 0.00000 -0.00536 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 -0.00020 0.00000 -0.00042 0.00000 31 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 -0.00006 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00003 0.00126 0.00028 -0.00001 0.00000 41 3PX -0.00004 0.00167 -0.00350 -0.00009 0.00000 42 3PY 0.00000 0.00007 -0.00002 -0.00009 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 44 4XX 0.00000 -0.00011 -0.00022 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 -0.00006 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00003 0.00126 0.00028 -0.00001 0.00000 56 3PX -0.00004 0.00167 -0.00350 -0.00009 0.00000 57 3PY 0.00000 0.00007 -0.00002 -0.00009 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 59 4XX 0.00000 -0.00011 -0.00022 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.54291 7 3PX 0.00000 0.58728 8 3PY 0.00000 0.00000 0.61821 9 3PZ 0.00000 0.00000 0.00000 1.39018 10 4S 0.42426 0.00000 0.00000 0.00000 0.23958 11 4PX 0.00000 0.05243 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09216 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.32586 0.00000 14 5XX -0.04934 0.00000 0.00000 0.00000 -0.03179 15 5YY 0.00114 0.00000 0.00000 0.00000 0.00131 16 5ZZ -0.01004 0.00000 0.00000 0.00000 0.00781 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00011 0.00000 0.00006 0.00000 0.00028 21 2S -0.00263 0.00000 -0.00020 0.00000 -0.00436 22 2PX 0.00000 0.00049 0.00000 0.00000 0.00000 23 2PY 0.00402 0.00000 0.04437 0.00000 -0.00485 24 2PZ 0.00000 0.00000 0.00000 -0.00214 0.00000 25 3S -0.02133 0.00000 -0.02090 0.00000 -0.01266 26 3PX 0.00000 0.00186 0.00000 0.00000 0.00000 27 3PY 0.00809 0.00000 0.10903 0.00000 -0.01839 28 3PZ 0.00000 0.00000 0.00000 -0.01362 0.00000 29 4XX -0.00009 0.00000 0.00028 0.00000 -0.00020 30 4YY 0.00349 0.00000 0.01207 0.00000 -0.00097 31 4ZZ 0.00007 0.00000 -0.00005 0.00000 0.00009 32 4XY 0.00000 0.00089 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 0.00169 0.00000 35 3 F 1S 0.00010 0.00006 0.00000 0.00000 0.00034 36 2S -0.00206 -0.00095 0.00004 0.00000 -0.00410 37 2PX -0.00206 0.02797 0.00062 0.00000 -0.00921 38 2PY -0.00014 0.00010 0.00075 0.00000 -0.00027 39 2PZ 0.00000 0.00000 0.00000 -0.00156 0.00000 40 3S -0.02571 -0.01646 0.00043 0.00000 -0.02427 41 3PX -0.02192 0.08145 0.00250 0.00000 -0.03798 42 3PY -0.00080 0.00034 0.00354 0.00000 -0.00097 43 3PZ 0.00000 0.00000 0.00000 -0.01119 0.00000 44 4XX 0.00261 0.00818 0.00010 0.00000 -0.00037 45 4YY 0.00028 -0.00004 0.00000 0.00000 0.00059 46 4ZZ 0.00032 -0.00006 -0.00001 0.00000 0.00067 47 4XY 0.00001 0.00003 0.00058 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00098 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00010 0.00006 0.00000 0.00000 0.00034 51 2S -0.00206 -0.00094 0.00004 0.00000 -0.00411 52 2PX -0.00206 0.02797 0.00062 0.00000 -0.00921 53 2PY -0.00014 0.00010 0.00075 0.00000 -0.00027 54 2PZ 0.00000 0.00000 0.00000 -0.00156 0.00000 55 3S -0.02572 -0.01646 0.00044 0.00000 -0.02427 56 3PX -0.02192 0.08145 0.00250 0.00000 -0.03798 57 3PY -0.00080 0.00034 0.00353 0.00000 -0.00097 58 3PZ 0.00000 0.00000 0.00000 -0.01119 0.00000 59 4XX 0.00261 0.00818 0.00010 0.00000 -0.00037 60 4YY 0.00028 -0.00004 0.00000 0.00000 0.00059 61 4ZZ 0.00032 -0.00006 -0.00001 0.00000 0.00067 62 4XY 0.00001 0.00003 0.00058 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00098 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.02402 12 4PY 0.00000 0.06633 13 4PZ 0.00000 0.00000 0.19875 14 5XX 0.00000 0.00000 0.00000 0.03720 15 5YY 0.00000 0.00000 0.00000 -0.00588 0.01662 16 5ZZ 0.00000 0.00000 0.00000 -0.00261 0.00058 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00067 0.00000 0.00000 -0.00004 21 2S 0.00000 -0.00855 0.00000 -0.00004 0.00155 22 2PX 0.00377 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00341 0.00000 -0.00031 0.00773 24 2PZ 0.00000 0.00000 -0.00259 0.00000 0.00000 25 3S 0.00000 -0.02921 0.00000 -0.00048 0.00338 26 3PX 0.01070 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00472 0.00000 -0.00510 0.01995 28 3PZ 0.00000 0.00000 -0.01107 0.00000 0.00000 29 4XX 0.00000 0.00090 0.00000 0.00003 -0.00004 30 4YY 0.00000 0.00087 0.00000 -0.00024 0.00246 31 4ZZ 0.00000 -0.00022 0.00000 0.00000 0.00002 32 4XY 0.00023 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 0.00076 0.00000 0.00000 35 3 F 1S 0.00027 0.00000 0.00000 -0.00003 0.00000 36 2S -0.00404 0.00005 0.00000 0.00115 -0.00002 37 2PX 0.00406 0.00056 0.00000 0.00865 -0.00025 38 2PY 0.00047 0.00559 0.00000 0.00006 -0.00001 39 2PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 40 3S -0.01637 0.00022 0.00000 0.00561 -0.00039 41 3PX 0.00781 0.00163 0.00000 0.03087 -0.00551 42 3PY 0.00127 0.01842 0.00000 0.00025 0.00000 43 3PZ 0.00000 0.00000 -0.00462 0.00000 0.00000 44 4XX 0.00142 0.00010 0.00000 0.00198 -0.00017 45 4YY 0.00035 -0.00001 0.00000 -0.00005 0.00000 46 4ZZ 0.00013 0.00000 0.00000 -0.00005 0.00000 47 4XY 0.00002 0.00045 0.00000 0.00001 0.00000 48 4XZ 0.00000 0.00000 0.00060 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00027 0.00000 0.00000 -0.00003 0.00000 51 2S -0.00404 0.00005 0.00000 0.00115 -0.00002 52 2PX 0.00406 0.00056 0.00000 0.00865 -0.00025 53 2PY 0.00047 0.00559 0.00000 0.00006 -0.00001 54 2PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 55 3S -0.01638 0.00022 0.00000 0.00561 -0.00039 56 3PX 0.00780 0.00163 0.00000 0.03087 -0.00551 57 3PY 0.00127 0.01841 0.00000 0.00025 0.00000 58 3PZ 0.00000 0.00000 -0.00463 0.00000 0.00000 59 4XX 0.00142 0.00010 0.00000 0.00198 -0.00017 60 4YY 0.00035 -0.00001 0.00000 -0.00005 0.00000 61 4ZZ 0.00013 0.00000 0.00000 -0.00005 0.00000 62 4XY 0.00002 0.00045 0.00000 0.00001 0.00000 63 4XZ 0.00000 0.00000 0.00060 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00496 17 5XY 0.00000 0.01138 18 5XZ 0.00000 0.00000 0.00762 19 5YZ 0.00000 0.00000 0.00000 0.00466 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.08776 21 2S -0.00003 0.00000 0.00000 0.00000 -0.05336 22 2PX 0.00000 0.00118 0.00000 0.00000 0.00000 23 2PY -0.00012 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00139 0.00000 25 3S -0.00024 0.00000 0.00000 0.00000 -0.04063 26 3PX 0.00000 0.00571 0.00000 0.00000 0.00000 27 3PY -0.00191 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00614 0.00000 29 4XX 0.00000 0.00000 0.00000 0.00000 -0.00041 30 4YY -0.00014 0.00000 0.00000 0.00000 -0.00061 31 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 32 4XY 0.00000 0.00055 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00039 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S -0.00002 -0.00001 0.00000 0.00000 0.00000 37 2PX -0.00015 0.00005 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00076 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00083 0.00000 0.00000 40 3S -0.00048 0.00004 0.00000 0.00000 0.00000 41 3PX -0.00339 0.00015 0.00000 0.00000 0.00000 42 3PY -0.00007 0.00471 0.00000 0.00000 0.00001 43 3PZ 0.00000 0.00000 0.00492 0.00000 0.00000 44 4XX -0.00010 -0.00001 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00030 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00025 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00002 -0.00001 0.00000 0.00000 0.00000 52 2PX -0.00015 0.00005 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00076 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00083 0.00000 0.00000 55 3S -0.00048 0.00004 0.00000 0.00000 0.00000 56 3PX -0.00339 0.00015 0.00000 0.00000 0.00000 57 3PY -0.00007 0.00471 0.00000 0.00000 0.00001 58 3PZ 0.00000 0.00000 0.00492 0.00000 0.00000 59 4XX -0.00010 -0.00001 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00030 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00025 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.57389 22 2PX 0.00000 0.90465 23 2PY 0.00000 0.00000 0.55415 24 2PZ 0.00000 0.00000 0.00000 0.91611 25 3S 0.45288 0.00000 0.00000 0.00000 0.63392 26 3PX 0.00000 0.30836 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.18427 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.32004 0.00000 29 4XX 0.00177 0.00000 0.00000 0.00000 0.00239 30 4YY 0.01046 0.00000 0.00000 0.00000 0.01236 31 4ZZ 0.00206 0.00000 0.00000 0.00000 0.00340 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 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00002 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.00009 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.00027 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00003 -0.00012 0.00003 0.00000 0.00071 41 3PX -0.00009 -0.00060 -0.00066 0.00000 -0.00087 42 3PY -0.00020 -0.00021 -0.00061 0.00000 -0.00293 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00009 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 47 4XY 0.00000 0.00001 0.00000 0.00000 -0.00007 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00002 52 2PX 0.00000 0.00000 0.00000 0.00000 -0.00009 53 2PY 0.00000 0.00000 0.00000 0.00000 -0.00027 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00003 -0.00012 0.00003 0.00000 0.00071 56 3PX -0.00009 -0.00060 -0.00066 0.00000 -0.00087 57 3PY -0.00020 -0.00021 -0.00062 0.00000 -0.00293 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00009 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4XY 0.00000 0.00001 0.00000 0.00000 -0.00007 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.42380 27 3PY 0.00000 0.24797 28 3PZ 0.00000 0.00000 0.44847 29 4XX 0.00000 0.00000 0.00000 0.00032 30 4YY 0.00000 0.00000 0.00000 0.00004 0.00539 31 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00013 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 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S -0.00019 -0.00004 0.00000 0.00000 0.00000 37 2PX -0.00048 -0.00069 0.00000 0.00000 0.00000 38 2PY -0.00006 -0.00076 0.00000 0.00001 -0.00001 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00100 0.00056 0.00000 0.00001 -0.00004 41 3PX -0.00362 -0.00476 0.00000 0.00011 -0.00015 42 3PY 0.00111 -0.00477 0.00000 0.00021 -0.00019 43 3PZ 0.00000 0.00000 0.00007 0.00000 0.00000 44 4XX -0.00027 -0.00022 0.00000 0.00000 0.00000 45 4YY 0.00006 -0.00002 0.00000 0.00000 0.00000 46 4ZZ -0.00005 -0.00001 0.00000 0.00000 0.00000 47 4XY 0.00029 0.00001 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00019 -0.00004 0.00000 0.00000 0.00000 52 2PX -0.00048 -0.00069 0.00000 0.00000 0.00000 53 2PY -0.00006 -0.00076 0.00000 0.00001 -0.00001 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00100 0.00056 0.00000 0.00001 -0.00004 56 3PX -0.00362 -0.00476 0.00000 0.00011 -0.00015 57 3PY 0.00111 -0.00477 0.00000 0.00021 -0.00019 58 3PZ 0.00000 0.00000 0.00007 0.00000 0.00000 59 4XX -0.00027 -0.00022 0.00000 0.00000 0.00000 60 4YY 0.00006 -0.00002 0.00000 0.00000 0.00000 61 4ZZ -0.00005 -0.00001 0.00000 0.00000 0.00000 62 4XY 0.00029 0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00018 32 4XY 0.00000 0.00162 33 4XZ 0.00000 0.00000 0.00004 34 4YZ 0.00000 0.00000 0.00000 0.00153 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 2.08745 36 2S 0.00000 0.00000 0.00000 0.00000 -0.05219 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00001 -0.00003 0.00000 0.00000 -0.04133 41 3PX -0.00001 0.00009 0.00000 0.00000 0.00000 42 3PY -0.00001 0.00029 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00004 -0.00002 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00056 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00039 47 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 56 3PX -0.00001 0.00009 0.00000 0.00000 0.00000 57 3PY -0.00001 0.00029 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00004 -0.00002 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.55163 37 2PX 0.00000 0.63629 38 2PY 0.00000 0.00000 0.84668 39 2PZ 0.00000 0.00000 0.00000 0.88668 40 3S 0.45236 0.00000 0.00000 0.00000 0.66095 41 3PX 0.00000 0.22867 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.30313 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.32098 0.00000 44 4XX 0.00780 0.00000 0.00000 0.00000 0.00962 45 4YY 0.00136 0.00000 0.00000 0.00000 0.00128 46 4ZZ 0.00083 0.00000 0.00000 0.00000 0.00040 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00001 0.00000 0.00000 0.00011 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.33205 42 3PY 0.00000 0.43580 43 3PZ 0.00000 0.00000 0.46617 44 4XX 0.00000 0.00000 0.00000 0.00419 45 4YY 0.00000 0.00000 0.00000 0.00005 0.00036 46 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00010 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00011 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00088 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00033 47 4XY 0.00000 0.00114 48 4XZ 0.00000 0.00000 0.00107 49 4YZ 0.00000 0.00000 0.00000 0.00002 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08745 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05219 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 -0.04133 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00056 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00039 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.55163 52 2PX 0.00000 0.63629 53 2PY 0.00000 0.00000 0.84669 54 2PZ 0.00000 0.00000 0.00000 0.88668 55 3S 0.45236 0.00000 0.00000 0.00000 0.66095 56 3PX 0.00000 0.22866 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.30313 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.32098 0.00000 59 4XX 0.00780 0.00000 0.00000 0.00000 0.00962 60 4YY 0.00136 0.00000 0.00000 0.00000 0.00128 61 4ZZ 0.00083 0.00000 0.00000 0.00000 0.00040 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.33205 57 3PY 0.00000 0.43580 58 3PZ 0.00000 0.00000 0.46617 59 4XX 0.00000 0.00000 0.00000 0.00419 60 4YY 0.00000 0.00000 0.00000 0.00005 0.00036 61 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00010 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00033 62 4XY 0.00000 0.00114 63 4XZ 0.00000 0.00000 0.00108 64 4YZ 0.00000 0.00000 0.00000 0.00002 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.98700 4 2PY 1.98761 5 2PZ 1.99464 6 3S 1.61557 7 3PX 0.78920 8 3PY 0.81269 9 3PZ 1.52675 10 4S 0.38573 11 4PX 0.07866 12 4PY 0.18007 13 4PZ 0.48728 14 5XX 0.03838 15 5YY 0.03144 16 5ZZ -0.01418 17 5XY 0.03082 18 5XZ 0.01965 19 5YZ 0.01259 20 2 F 1S 1.99343 21 2S 0.97290 22 2PX 1.21659 23 2PY 0.78999 24 2PZ 1.23282 25 3S 0.97706 26 3PX 0.74196 27 3PY 0.52101 28 3PZ 0.75043 29 4XX 0.00574 30 4YY 0.04389 31 4ZZ 0.00527 32 4XY 0.00401 33 4XZ 0.00013 34 4YZ 0.00429 35 3 F 1S 1.99332 36 2S 0.95163 37 2PX 0.89390 38 2PY 1.15606 39 2PZ 1.20620 40 3S 1.00763 41 3PX 0.60481 42 3PY 0.75824 43 3PZ 0.77657 44 4XX 0.03398 45 4YY 0.00392 46 4ZZ 0.00225 47 4XY 0.00278 48 4XZ 0.00288 49 4YZ 0.00006 50 4 F 1S 1.99332 51 2S 0.95163 52 2PX 0.89390 53 2PY 1.15607 54 2PZ 1.20620 55 3S 1.00763 56 3PX 0.60480 57 3PY 0.75824 58 3PZ 0.77657 59 4XX 0.03398 60 4YY 0.00392 61 4ZZ 0.00225 62 4XY 0.00278 63 4XZ 0.00288 64 4YZ 0.00006 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778177 0.095268 0.039294 0.039284 2 F 0.095268 9.205310 -0.020527 -0.020534 3 F 0.039294 -0.020527 9.374355 0.001111 4 F 0.039284 -0.020534 0.001111 9.374366 Mulliken charges: 1 1 Cl 1.047977 2 F -0.259517 3 F -0.394233 4 F -0.394227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.047977 2 F -0.259517 3 F -0.394233 4 F -0.394227 Electronic spatial extent (au): = 318.9072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.8390 Z= 0.0000 Tot= 0.8390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8578 YY= -24.7907 ZZ= -25.4526 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4907 YY= 2.5764 ZZ= 1.9144 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= -1.7172 ZZZ= 0.0000 XYY= -0.0002 XXY= -2.7206 XXZ= 0.0000 XZZ= -0.0001 YZZ= -1.2128 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.8608 YYYY= -72.1741 ZZZZ= -18.4464 XXXY= -0.0025 XXXZ= 0.0000 YYYX= -0.0021 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.7785 XXZZ= -34.8176 YYZZ= -15.9425 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0008 N-N= 1.918983852812D+02 E-N=-2.190420295092D+03 KE= 7.561122084287D+02 Symmetry A' KE= 6.901365455918D+02 Symmetry A" KE= 6.597566283686D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793176 136.910369 2 O -24.778234 37.085294 3 O -24.696887 37.084629 4 O -24.696880 37.083576 5 O -9.684471 21.571916 6 O -7.450295 20.540512 7 O -7.448270 20.546521 8 O -7.431672 20.575532 9 O -1.281608 3.488976 10 O -1.173657 3.849076 11 O -1.171372 3.746306 12 O -0.890108 4.003743 13 O -0.594749 2.996161 14 O -0.588875 3.012939 15 O -0.538182 2.574098 16 O -0.475431 3.096447 17 O -0.436664 3.207322 18 O -0.412617 3.174862 19 O -0.408906 3.145210 20 O -0.391997 3.393895 21 O -0.374358 3.483052 22 O -0.334588 3.485669 23 V -0.150864 3.927591 24 V -0.052057 4.418962 25 V 0.283940 1.864877 26 V 0.347691 2.483156 27 V 0.380962 2.431952 28 V 0.390990 2.033737 29 V 0.598221 3.038869 30 V 0.640459 2.837236 31 V 0.659855 2.819987 32 V 0.773598 2.856277 33 V 0.804360 3.278271 34 V 1.062547 3.376878 35 V 1.122296 4.019553 36 V 1.125759 4.183159 37 V 1.165889 3.788116 38 V 1.207734 4.415838 39 V 1.237103 4.401270 40 V 1.249296 4.362556 41 V 1.258250 4.579994 42 V 1.361680 4.415612 43 V 1.475346 3.217495 44 V 1.549080 3.280847 45 V 1.781290 2.794326 46 V 1.782994 2.997199 47 V 1.783504 2.900053 48 V 1.819839 2.904991 49 V 1.823957 3.354997 50 V 1.845251 2.816925 51 V 1.849017 2.821566 52 V 1.874663 2.916824 53 V 1.893655 3.109892 54 V 1.927298 3.159008 55 V 1.942198 3.116314 56 V 1.949776 3.246178 57 V 1.998532 3.365069 58 V 2.215387 5.164366 59 V 2.320383 5.616003 60 V 2.608151 5.196272 61 V 3.641099 10.744203 62 V 3.809836 11.115791 63 V 4.209279 12.139211 64 V 4.303523 14.258582 Total kinetic energy from orbitals= 7.561122084287D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ClF3 T optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75595 2 Cl 1 S Cor( 2S) 1.99998 -10.65302 3 Cl 1 S Val( 3S) 1.89526 -0.93772 4 Cl 1 S Ryd( 4S) 0.01297 0.38909 5 Cl 1 S Ryd( 5S) 0.00001 4.15151 6 Cl 1 px Cor( 2p) 1.99998 -7.44716 7 Cl 1 px Val( 3p) 0.84472 -0.34299 8 Cl 1 px Ryd( 4p) 0.00509 0.50423 9 Cl 1 py Cor( 2p) 1.99998 -7.44581 10 Cl 1 py Val( 3p) 0.95302 -0.38552 11 Cl 1 py Ryd( 4p) 0.00756 0.41603 12 Cl 1 pz Cor( 2p) 2.00000 -7.43019 13 Cl 1 pz Val( 3p) 1.99695 -0.44422 14 Cl 1 pz Ryd( 4p) 0.00245 0.38481 15 Cl 1 dxy Ryd( 3d) 0.01165 0.71650 16 Cl 1 dxz Ryd( 3d) 0.00686 0.72588 17 Cl 1 dyz Ryd( 3d) 0.00396 0.71783 18 Cl 1 dx2y2 Ryd( 3d) 0.02709 0.85346 19 Cl 1 dz2 Ryd( 3d) 0.00801 0.78719 20 F 2 S Cor( 1S) 1.99998 -24.62900 21 F 2 S Val( 2S) 1.95238 -1.31290 22 F 2 S Ryd( 3S) 0.00024 1.66254 23 F 2 S Ryd( 4S) 0.00001 3.43066 24 F 2 px Val( 2p) 1.97084 -0.46358 25 F 2 px Ryd( 3p) 0.00063 1.25203 26 F 2 py Val( 2p) 1.39069 -0.46678 27 F 2 py Ryd( 3p) 0.00012 1.56703 28 F 2 pz Val( 2p) 1.99488 -0.46607 29 F 2 pz Ryd( 3p) 0.00005 1.19195 30 F 2 dxy Ryd( 3d) 0.00174 1.84436 31 F 2 dxz Ryd( 3d) 0.00003 1.78856 32 F 2 dyz Ryd( 3d) 0.00161 1.82724 33 F 2 dx2y2 Ryd( 3d) 0.00200 2.07673 34 F 2 dz2 Ryd( 3d) 0.00058 1.90477 35 F 3 S Cor( 1S) 1.99999 -24.56095 36 F 3 S Val( 2S) 1.96193 -1.23784 37 F 3 S Ryd( 3S) 0.00059 1.58166 38 F 3 S Ryd( 4S) 0.00002 3.65335 39 F 3 px Val( 2p) 1.55647 -0.39977 40 F 3 px Ryd( 3p) 0.00018 1.61173 41 F 3 py Val( 2p) 1.93514 -0.39797 42 F 3 py Ryd( 3p) 0.00018 1.25880 43 F 3 pz Val( 2p) 1.99538 -0.39931 44 F 3 pz Ryd( 3p) 0.00009 1.23000 45 F 3 dxy Ryd( 3d) 0.00123 1.87280 46 F 3 dxz Ryd( 3d) 0.00113 1.86347 47 F 3 dyz Ryd( 3d) 0.00001 1.84076 48 F 3 dx2y2 Ryd( 3d) 0.00151 2.06170 49 F 3 dz2 Ryd( 3d) 0.00049 1.92515 50 F 4 S Cor( 1S) 1.99999 -24.56096 51 F 4 S Val( 2S) 1.96193 -1.23785 52 F 4 S Ryd( 3S) 0.00059 1.58169 53 F 4 S Ryd( 4S) 0.00002 3.65337 54 F 4 px Val( 2p) 1.55646 -0.39979 55 F 4 px Ryd( 3p) 0.00018 1.61175 56 F 4 py Val( 2p) 1.93514 -0.39798 57 F 4 py Ryd( 3p) 0.00018 1.25882 58 F 4 pz Val( 2p) 1.99538 -0.39932 59 F 4 pz Ryd( 3p) 0.00009 1.23000 60 F 4 dxy Ryd( 3d) 0.00123 1.87281 61 F 4 dxz Ryd( 3d) 0.00113 1.86347 62 F 4 dyz Ryd( 3d) 0.00001 1.84075 63 F 4 dx2y2 Ryd( 3d) 0.00151 2.06173 64 F 4 dz2 Ryd( 3d) 0.00049 1.92517 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22447 9.99993 5.68994 0.08565 15.77553 F 2 -0.31579 1.99998 7.30879 0.00701 9.31579 F 3 -0.45435 1.99999 7.44892 0.00544 9.45435 F 4 -0.45434 1.99999 7.44892 0.00544 9.45434 ======================================================================= * Total * 0.00000 15.99990 27.89657 0.10353 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89657 ( 99.6306% of 28) Natural Minimal Basis 43.89647 ( 99.7647% of 44) Natural Rydberg Basis 0.10353 ( 0.2353% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 3.79)4S( 0.01)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.95)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.49) F 4 [core]2S( 1.96)2p( 5.49) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 43.45063 0.54937 8 3 0 11 2 3 0.14 2(2) 1.90 43.45063 0.54937 8 3 0 11 2 3 0.14 3(1) 1.80 43.45063 0.54937 8 3 0 11 0 3 0.14 4(2) 1.80 43.45063 0.54937 8 3 0 11 0 3 0.14 5(1) 1.70 43.45063 0.54937 8 3 0 11 0 3 0.14 6(2) 1.70 43.45063 0.54937 8 3 0 11 0 3 0.14 7(1) 1.60 43.45063 0.54937 8 3 0 11 0 3 0.14 8(2) 1.60 43.45063 0.54937 8 3 0 11 0 3 0.14 9(1) 1.50 42.87259 1.12741 8 1 0 13 0 2 0.65 10(2) 1.50 42.87259 1.12741 8 1 0 13 0 2 0.65 11(1) 1.90 43.45063 0.54937 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.45073 ( 98.038% of 28) ================== ============================ Total Lewis 43.45063 ( 98.751% of 44) ----------------------------------------------------- Valence non-Lewis 0.51276 ( 1.165% of 44) Rydberg non-Lewis 0.03661 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54937 ( 1.249% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90750) BD ( 1)Cl 1 - F 2 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.22( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0481 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3833 0.0533 ( 68.08%) 0.8251* F 2 s( 7.14%)p12.98( 92.67%)d 0.03( 0.19%) 0.0000 0.2672 0.0016 -0.0017 0.0001 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 2. (1.85708) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4473*Cl 1 s( 6.79%)p 8.84( 60.02%)d 4.89( 33.18%) 0.0000 0.0000 -0.1046 0.2387 -0.0018 0.0000 -0.7052 0.0479 0.0000 0.2661 0.1727 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.5432 0.1908 ( 79.99%) 0.8944* F 3 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 -0.2741 -0.0089 0.0014 0.9603 0.0036 0.0352 -0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0315 0.0180 3. (1.85708) BD ( 1)Cl 1 - F 4 ( 20.01%) 0.4473*Cl 1 s( 6.79%)p 8.84( 60.02%)d 4.89( 33.18%) 0.0000 0.0000 0.1046 -0.2387 0.0018 0.0000 -0.7052 0.0479 0.0000 -0.2660 -0.1727 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 0.5432 -0.1908 ( 79.99%) 0.8944* F 4 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 0.2741 0.0089 -0.0014 0.9603 0.0036 -0.0351 0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99930) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0325 0.0000 0.0000 -0.0110 0.0000 0.0000 13. (1.99924) LP ( 2)Cl 1 s( 90.97%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.2988 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0169 14. (1.99938) LP ( 1) F 2 s( 92.84%)p 0.08( 7.16%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 0.0000 0.0000 -0.2675 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0010 15. (1.99622) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0005 0.0000 0.0000 0.0259 0.0000 0.0000 16. (1.97235) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 0.0000 0.0000 17. (1.99937) LP ( 1) F 3 s( 90.45%)p 0.11( 9.55%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 0.2765 -0.0037 -0.1380 0.0003 0.0000 0.0000 0.0035 0.0000 0.0000 0.0006 -0.0010 18. (1.99633) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 -0.0218 0.0011 0.0000 0.0000 19. (1.93559) LP ( 3) F 3 s( 2.03%)p48.26( 97.91%)d 0.03( 0.06%) 0.0000 0.1424 -0.0007 -0.0004 0.0043 0.0005 0.9895 -0.0012 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0012 -0.0016 20. (1.99937) LP ( 1) F 4 s( 90.45%)p 0.11( 9.55%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.2765 0.0037 -0.1380 0.0003 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0006 -0.0010 21. (1.99633) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0218 0.0011 0.0000 0.0000 22. (1.93559) LP ( 3) F 4 s( 2.03%)p48.28( 97.91%)d 0.03( 0.06%) 0.0000 0.1424 -0.0007 -0.0004 -0.0044 -0.0005 0.9895 -0.0012 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0012 -0.0016 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.58%)d62.13( 98.42%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0346 -0.1210 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.9920 0.0000 0.0000 0.0000 0.0001 24. (0.00813) RY*( 2)Cl 1 s( 21.50%)p 2.30( 49.39%)d 1.35( 29.12%) 0.0000 0.0000 0.0331 0.4624 0.0010 0.0000 0.0000 0.0000 0.0000 -0.1104 -0.6940 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.1078 0.5287 25. (0.00686) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 26. (0.00375) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0942 0.0000 -0.0001 0.9955 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0640 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1230 0.0000 0.0000 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.44%)p 0.79( 13.86%)d 3.94( 68.70%) 0.0000 0.0000 0.0092 0.4062 0.0967 0.0000 0.0000 0.0000 0.0000 0.0035 -0.3722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2208 -0.7989 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9950 0.0000 0.0000 -0.0939 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.18%)p 0.59( 29.62%)d 0.40( 20.20%) 0.0000 0.0000 0.0094 0.7050 0.0683 0.0000 0.0000 0.0000 0.0000 -0.0552 0.5414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4493 -0.0098 31. (0.00000) RY*( 9)Cl 1 s( 99.37%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00077) RY*( 1) F 2 s( 0.00%)p 1.00( 78.02%)d 0.28( 21.98%) 0.0000 0.0000 0.0002 0.0000 0.0115 -0.8832 0.0000 0.0001 0.0000 0.0000 -0.4689 0.0000 0.0000 0.0000 0.0000 33. (0.00034) RY*( 2) F 2 s( 66.58%)p 0.41( 27.24%)d 0.09( 6.18%) 0.0000 -0.0013 0.8149 0.0419 0.0000 0.0001 -0.0018 0.5219 0.0000 0.0000 0.0001 0.0000 0.0000 -0.1256 0.2146 34. (0.00032) RY*( 3) F 2 s( 0.00%)p 1.00( 13.52%)d 6.40( 86.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.3669 0.0000 0.0000 0.9300 0.0000 0.0000 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.06%)d 3.53( 77.94%) 36. (0.00003) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00004) RY*( 6) F 2 s( 5.63%)p 0.16( 0.91%)d16.59( 93.46%) 38. (0.00002) RY*( 7) F 2 s( 10.99%)p 1.26( 13.88%)d 6.83( 75.13%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 86.55%)d 0.16( 13.45%) 40. (0.00000) RY*( 9) F 2 s( 85.38%)p 0.00( 0.38%)d 0.17( 14.23%) 41. (0.00000) RY*(10) F 2 s( 31.42%)p 1.84( 57.77%)d 0.34( 10.81%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0243 -0.0023 -0.3931 0.0071 -0.0901 0.0000 0.0000 0.2761 0.0000 0.0000 -0.2785 0.1254 43. (0.00021) RY*( 2) F 3 s( 4.10%)p19.41( 79.51%)d 4.00( 16.39%) 0.0000 -0.0017 0.1343 0.1514 0.0044 -0.2110 -0.0068 0.8663 0.0000 0.0000 -0.3588 0.0000 0.0000 0.1295 0.1355 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.25%)d 6.02( 85.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.3769 0.0000 0.9220 -0.0860 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.19%)d 0.19( 15.81%) 46. (0.00004) RY*( 5) F 3 s( 8.91%)p 4.02( 35.82%)d 6.21( 55.28%) 47. (0.00004) RY*( 6) F 3 s( 7.30%)p 1.03( 7.51%)d11.67( 85.19%) 48. (0.00002) RY*( 7) F 3 s( 66.06%)p 0.05( 3.33%)d 0.46( 30.61%) 49. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 1.61%)d60.99( 98.39%) 50. (0.00000) RY*( 9) F 3 s( 42.91%)p 1.25( 53.46%)d 0.08( 3.63%) 51. (0.00000) RY*(10) F 3 s( 3.95%)p 1.08( 4.28%)d23.21( 91.76%) 52. (0.00063) RY*( 1) F 4 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0243 0.0023 0.3931 0.0071 -0.0901 0.0000 0.0000 -0.2761 0.0000 0.0000 -0.2785 0.1254 53. (0.00021) RY*( 2) F 4 s( 4.10%)p19.42( 79.52%)d 4.00( 16.39%) 0.0000 -0.0017 0.1343 0.1514 -0.0045 0.2109 -0.0067 0.8664 0.0000 0.0000 0.3588 0.0000 0.0000 0.1296 0.1355 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.26%)d 6.01( 85.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3770 0.0000 0.9220 0.0861 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 56. (0.00004) RY*( 5) F 4 s( 8.89%)p 4.03( 35.82%)d 6.22( 55.29%) 57. (0.00004) RY*( 6) F 4 s( 7.30%)p 1.03( 7.51%)d11.68( 85.19%) 58. (0.00002) RY*( 7) F 4 s( 66.08%)p 0.05( 3.33%)d 0.46( 30.59%) 59. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 1.61%)d60.92( 98.39%) 60. (0.00000) RY*( 9) F 4 s( 42.91%)p 1.25( 53.46%)d 0.08( 3.64%) 61. (0.00000) RY*(10) F 4 s( 3.96%)p 1.08( 4.28%)d23.19( 91.76%) 62. (0.14924) BD*( 1)Cl 1 - F 2 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.22( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0481 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3833 0.0533 ( 31.92%) -0.5650* F 2 s( 7.14%)p12.98( 92.67%)d 0.03( 0.19%) 0.0000 0.2672 0.0016 -0.0017 0.0001 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 63. (0.18177) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.79%)p 8.84( 60.02%)d 4.89( 33.18%) 0.0000 0.0000 -0.1046 0.2387 -0.0018 0.0000 -0.7052 0.0479 0.0000 0.2661 0.1727 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.5432 0.1908 ( 20.01%) -0.4473* F 3 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 -0.2741 -0.0089 0.0014 0.9603 0.0036 0.0352 -0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0315 0.0180 64. (0.18176) BD*( 1)Cl 1 - F 4 ( 79.99%) 0.8944*Cl 1 s( 6.79%)p 8.84( 60.02%)d 4.89( 33.18%) 0.0000 0.0000 0.1046 -0.2387 0.0018 0.0000 -0.7052 0.0479 0.0000 -0.2660 -0.1727 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 0.5432 -0.1908 ( 20.01%) -0.4473* F 4 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 0.2741 0.0089 -0.0014 0.9603 0.0036 -0.0351 0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 90.0 357.1 90.0 146.3 149.1 90.0 182.0 4.9 3. BD ( 1)Cl 1 - F 4 90.0 182.9 90.0 33.7 149.1 90.0 358.0 4.9 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 89.7 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 90.3 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 357.1 90.0 146.3 149.1 90.0 182.0 4.9 64. BD*( 1)Cl 1 - F 4 90.0 182.9 90.0 33.7 149.1 90.0 358.0 4.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.20 0.73 0.044 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 44.88 0.90 0.183 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 44.88 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.67 2.73 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 32.24 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.88 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.68 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.67 2.73 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 32.23 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.68 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.88 0.73 0.064 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.46 24.72 0.178 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.46 24.72 0.178 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.06 0.90 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.24 1.40 0.039 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.24 1.40 0.039 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.70 0.63 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.41 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.10 0.41 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.38 0.58 0.034 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 5.41 1.31 0.079 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.10 0.41 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.38 0.58 0.034 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 2.21 0.43 0.098 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 48.77 0.17 0.198 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 48.76 0.17 0.198 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.06 2.00 0.136 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.53 2.00 0.097 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.53 2.00 0.097 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.06 2.00 0.136 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90750 -0.73326 63(g),64(g),62(g),30(g) 2. BD ( 1)Cl 1 - F 3 1.85708 -0.56978 64(g),62(g),63(g),30(g) 57(v) 3. BD ( 1)Cl 1 - F 4 1.85708 -0.56983 63(g),62(g),64(g),30(g) 47(v) 4. CR ( 1)Cl 1 2.00000 -100.75595 5. CR ( 2)Cl 1 1.99998 -10.65299 6. CR ( 3)Cl 1 1.99998 -7.44715 7. CR ( 4)Cl 1 1.99998 -7.44581 8. CR ( 5)Cl 1 2.00000 -7.43018 9. CR ( 1) F 2 1.99998 -24.62901 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.56099 64(v) 11. CR ( 1) F 4 1.99999 -24.56099 63(v) 12. LP ( 1)Cl 1 1.99930 -0.44536 13. LP ( 2)Cl 1 1.99924 -0.90492 62(g) 14. LP ( 1) F 2 1.99938 -1.23971 63(v),64(v) 15. LP ( 2) F 2 1.99622 -0.46721 26(v) 16. LP ( 3) F 2 1.97235 -0.46475 64(v),63(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14692 64(v),27(v) 18. LP ( 2) F 3 1.99633 -0.40013 25(v) 19. LP ( 3) F 3 1.93559 -0.41603 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14693 63(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40014 25(v) 22. LP ( 3) F 4 1.93559 -0.41604 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70250 24. RY*( 2)Cl 1 0.00813 0.42648 25. RY*( 3)Cl 1 0.00686 0.72588 26. RY*( 4)Cl 1 0.00375 0.70984 27. RY*( 5)Cl 1 0.00167 0.51649 28. RY*( 6)Cl 1 0.00045 0.83127 29. RY*( 7)Cl 1 0.00030 0.39395 30. RY*( 8)Cl 1 0.00015 0.51492 31. RY*( 9)Cl 1 0.00000 4.12438 32. RY*( 1) F 2 0.00077 1.45596 33. RY*( 2) F 2 0.00034 1.86125 34. RY*( 3) F 2 0.00032 1.70299 35. RY*( 4) F 2 0.00008 1.64160 36. RY*( 5) F 2 0.00003 1.78856 37. RY*( 6) F 2 0.00004 2.00090 38. RY*( 7) F 2 0.00002 1.87179 39. RY*( 8) F 2 0.00000 1.31734 40. RY*( 9) F 2 0.00000 3.30263 41. RY*( 10) F 2 0.00000 1.60613 42. RY*( 1) F 3 0.00063 1.68624 43. RY*( 2) F 3 0.00021 1.48730 44. RY*( 3) F 3 0.00020 1.74584 45. RY*( 4) F 3 0.00007 1.35830 46. RY*( 5) F 3 0.00004 1.70999 47. RY*( 6) F 3 0.00004 2.16230 48. RY*( 7) F 3 0.00002 2.54041 49. RY*( 8) F 3 0.00001 1.83091 50. RY*( 9) F 3 0.00000 2.50171 51. RY*( 10) F 3 0.00000 1.87898 52. RY*( 1) F 4 0.00063 1.68625 53. RY*( 2) F 4 0.00021 1.48727 54. RY*( 3) F 4 0.00020 1.74578 55. RY*( 4) F 4 0.00007 1.35837 56. RY*( 5) F 4 0.00004 1.70991 57. RY*( 6) F 4 0.00004 2.16234 58. RY*( 7) F 4 0.00002 2.54051 59. RY*( 8) F 4 0.00001 1.83089 60. RY*( 9) F 4 0.00000 2.50177 61. RY*( 10) F 4 0.00000 1.87901 62. BD*( 1)Cl 1 - F 2 0.14924 -0.00280 63(g),64(g),30(g),24(g) 63. BD*( 1)Cl 1 - F 3 0.18177 0.16338 64(g),62(g),30(g),47(g) 52(v),24(g),57(v) 64. BD*( 1)Cl 1 - F 4 0.18176 0.16339 63(g),62(g),30(g),57(g) 42(v),24(g),47(v) ------------------------------- Total Lewis 43.45063 ( 98.7514%) Valence non-Lewis 0.51276 ( 1.1654%) Rydberg non-Lewis 0.03661 ( 0.0832%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-124|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|PES116|10- Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||ClF3 T optimisation||0,1|Cl,0.001605182,-0 .3969543553,0.|F,-0.0057750952,1.2544468321,0.|F,-1.7253310147,-0.3183 560641,0.|F,1.7277200879,-0.3027794827,0.||Version=EM64W-G09RevD.01|St ate=1-A'|HF=-759.4653169|RMSD=7.357e-009|RMSF=3.698e-005|Dipole=0.0015 481,-0.33007,0.|Quadrupole=-3.3386546,1.9153547,1.4232999,-0.0237228,0 .,0.|PG=CS [SG(Cl1F3)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 10 11:37:20 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\pesmith_ClF3_T_optf_pop.chk" ------------------- ClF3 T optimisation ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.001605182,-0.3969543553,0. F,0,-0.0057750952,1.2544468321,0. F,0,-1.7253310147,-0.3183560641,0. F,0,1.7277200879,-0.3027794827,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6514 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7287 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7287 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.138 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.1332 calculate D2E/DX2 analytically ! ! A3 L(3,1,4,2,-1) 174.2712 calculate D2E/DX2 analytically ! ! A4 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,3) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001605 -0.396954 0.000000 2 9 0 -0.005775 1.254447 0.000000 3 9 0 -1.725331 -0.318356 0.000000 4 9 0 1.727720 -0.302779 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651418 0.000000 3 F 1.728724 2.330361 0.000000 4 F 1.728682 2.330227 3.453086 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.373130 0.000000 2 9 0 -0.000044 -1.278287 0.000000 3 9 0 1.726565 0.286769 0.000000 4 9 0 -1.726521 0.286717 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9467496 4.4618528 3.3182728 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8983852812 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 9.86D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pes116\1styearlab\pesmith_ClF3_T_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -759.465316869 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 64 NOA= 22 NOB= 22 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3312042. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 6.16D-15 6.67D-09 XBig12= 4.93D+01 5.30D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.16D-15 6.67D-09 XBig12= 1.16D+01 1.10D+00. 12 vectors produced by pass 2 Test12= 6.16D-15 6.67D-09 XBig12= 1.51D-01 1.21D-01. 12 vectors produced by pass 3 Test12= 6.16D-15 6.67D-09 XBig12= 1.99D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 6.16D-15 6.67D-09 XBig12= 9.64D-06 8.57D-04. 12 vectors produced by pass 5 Test12= 6.16D-15 6.67D-09 XBig12= 1.35D-08 3.10D-05. 7 vectors produced by pass 6 Test12= 6.16D-15 6.67D-09 XBig12= 2.02D-11 1.33D-06. 2 vectors produced by pass 7 Test12= 6.16D-15 6.67D-09 XBig12= 1.19D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 20.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79318 -24.77823 -24.69689 -24.69688 -9.68447 Alpha occ. eigenvalues -- -7.45030 -7.44827 -7.43167 -1.28161 -1.17366 Alpha occ. eigenvalues -- -1.17137 -0.89011 -0.59475 -0.58888 -0.53818 Alpha occ. eigenvalues -- -0.47543 -0.43666 -0.41262 -0.40891 -0.39200 Alpha occ. eigenvalues -- -0.37436 -0.33459 Alpha virt. eigenvalues -- -0.15086 -0.05206 0.28394 0.34769 0.38096 Alpha virt. eigenvalues -- 0.39099 0.59822 0.64046 0.65985 0.77360 Alpha virt. eigenvalues -- 0.80436 1.06255 1.12230 1.12576 1.16589 Alpha virt. eigenvalues -- 1.20773 1.23710 1.24930 1.25825 1.36168 Alpha virt. eigenvalues -- 1.47535 1.54908 1.78129 1.78299 1.78350 Alpha virt. eigenvalues -- 1.81984 1.82396 1.84525 1.84902 1.87466 Alpha virt. eigenvalues -- 1.89366 1.92730 1.94220 1.94978 1.99853 Alpha virt. eigenvalues -- 2.21539 2.32038 2.60815 3.64110 3.80984 Alpha virt. eigenvalues -- 4.20928 4.30352 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79318 -24.77823 -24.69689 -24.69688 -9.68447 1 1 Cl 1S 0.99601 0.00000 -0.00001 -0.00001 -0.28480 2 2S 0.01514 0.00003 0.00004 0.00003 1.02278 3 2PX 0.00000 0.00000 0.00007 -0.00008 0.00000 4 2PY -0.00008 0.00011 0.00001 0.00001 -0.01150 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02099 -0.00052 -0.00061 -0.00047 0.06931 7 3PX 0.00000 0.00000 -0.00012 0.00015 0.00000 8 3PY 0.00001 -0.00028 -0.00004 -0.00003 -0.00170 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00149 -0.00067 -0.00047 -0.00036 -0.01071 11 4PX 0.00000 0.00000 0.00093 -0.00120 0.00000 12 4PY 0.00002 0.00046 0.00000 0.00000 0.00044 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00757 0.00020 0.00065 0.00050 -0.01404 15 5YY 0.00758 0.00067 0.00020 0.00016 -0.01444 16 5ZZ 0.00757 0.00020 0.00017 0.00014 -0.01602 17 5XY 0.00000 0.00000 0.00002 -0.00002 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.99303 0.00002 0.00001 -0.00009 21 2S 0.00008 0.01957 0.00013 0.00010 -0.00021 22 2PX 0.00000 0.00000 -0.00002 0.00003 0.00000 23 2PY 0.00004 0.00062 0.00002 0.00002 0.00009 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00006 0.01507 -0.00025 -0.00019 0.00124 26 3PX 0.00000 0.00000 0.00004 -0.00005 0.00000 27 3PY 0.00004 -0.00008 -0.00006 -0.00005 -0.00139 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00005 -0.00798 0.00000 0.00000 -0.00004 30 4YY -0.00007 -0.00816 0.00006 0.00005 -0.00136 31 4ZZ 0.00005 -0.00799 0.00012 0.00009 -0.00004 32 4XY 0.00000 0.00000 0.00006 -0.00007 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 0.00001 0.12544 0.98503 -0.00008 36 2S 0.00008 0.00006 0.00287 0.01912 -0.00014 37 2PX -0.00005 -0.00002 -0.00011 -0.00041 -0.00011 38 2PY 0.00000 -0.00003 0.00001 0.00002 0.00002 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00013 -0.00006 0.00058 0.01591 0.00117 41 3PX -0.00005 0.00002 0.00027 -0.00024 0.00110 42 3PY 0.00000 0.00011 -0.00004 0.00001 -0.00010 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00001 0.00001 -0.00081 -0.00819 -0.00126 45 4YY 0.00006 -0.00002 -0.00070 -0.00815 -0.00001 46 4ZZ 0.00006 0.00007 -0.00070 -0.00815 -0.00001 47 4XY 0.00001 -0.00009 0.00002 0.00000 0.00006 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00001 0.00001 0.98505 -0.12529 -0.00008 51 2S 0.00008 0.00006 0.01923 -0.00201 -0.00014 52 2PX 0.00005 0.00002 0.00042 0.00001 0.00011 53 2PY 0.00000 -0.00003 0.00002 0.00001 0.00002 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00013 -0.00006 0.01555 -0.00342 0.00117 56 3PX 0.00005 -0.00002 0.00017 -0.00032 -0.00110 57 3PY 0.00000 0.00011 0.00000 -0.00004 -0.00010 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00001 0.00001 -0.00813 0.00127 -0.00126 60 4YY 0.00006 -0.00002 -0.00807 0.00136 -0.00001 61 4ZZ 0.00006 0.00007 -0.00807 0.00136 -0.00001 62 4XY -0.00001 0.00009 -0.00001 -0.00001 -0.00006 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.45030 -7.44827 -7.43167 -1.28161 -1.17366 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03203 0.01998 2 2S 0.00000 0.01263 0.00000 -0.14079 -0.08830 3 2PX 0.99067 -0.00002 0.00000 0.00001 0.00019 4 2PY 0.00002 0.99077 0.00000 0.04752 -0.02036 5 2PZ 0.00000 0.00000 0.99170 0.00000 0.00000 6 3S 0.00000 0.00032 0.00000 0.28346 0.18015 7 3PX 0.03012 0.00000 0.00000 -0.00001 -0.00042 8 3PY 0.00000 0.02954 0.00000 -0.10307 0.04282 9 3PZ 0.00000 0.00000 0.02632 0.00000 0.00000 10 4S 0.00000 -0.00208 0.00000 0.04022 0.04225 11 4PX -0.00622 0.00000 0.00000 0.00000 -0.00001 12 4PY 0.00000 -0.00629 0.00000 0.00737 0.00252 13 4PZ 0.00000 0.00000 -0.00687 0.00000 0.00000 14 5XX 0.00000 0.00076 0.00000 -0.00162 0.03629 15 5YY 0.00000 -0.00271 0.00000 0.02139 -0.02844 16 5ZZ 0.00000 0.00086 0.00000 -0.02117 -0.01104 17 5XY -0.00096 0.00000 0.00000 0.00000 0.00002 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00076 0.00000 0.00000 20 2 F 1S 0.00000 -0.00009 0.00000 -0.19295 0.10891 21 2S 0.00000 -0.00126 0.00000 0.43084 -0.24589 22 2PX -0.00005 0.00000 0.00000 0.00000 -0.00004 23 2PY 0.00000 -0.00041 0.00000 0.08265 -0.01367 24 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 3S 0.00000 0.00267 0.00000 0.41138 -0.24591 26 3PX 0.00013 0.00000 0.00000 0.00000 -0.00003 27 3PY 0.00000 0.00405 0.00000 0.05663 -0.01542 28 3PZ 0.00000 0.00000 0.00015 0.00000 0.00000 29 4XX 0.00000 -0.00114 0.00000 0.00402 -0.00134 30 4YY 0.00000 0.00195 0.00000 0.03155 -0.01273 31 4ZZ 0.00000 -0.00114 0.00000 0.00359 -0.00299 32 4XY -0.00065 0.00000 0.00000 0.00000 -0.00001 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00000 35 3 F 1S 0.00001 -0.00001 0.00000 -0.05196 -0.14118 36 2S 0.00067 -0.00005 0.00000 0.11420 0.31167 37 2PX -0.00038 -0.00003 0.00000 -0.02923 -0.04179 38 2PY -0.00001 -0.00004 0.00000 -0.00340 0.00501 39 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 40 3S -0.00064 0.00030 0.00000 0.10760 0.31218 41 3PX 0.00294 -0.00012 0.00000 -0.01871 -0.03195 42 3PY -0.00008 0.00025 0.00000 -0.00318 0.00380 43 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 44 4XX -0.00189 0.00004 0.00000 0.00932 0.01759 45 4YY 0.00073 -0.00009 0.00000 0.00184 0.00264 46 4ZZ 0.00073 0.00002 0.00000 0.00100 0.00225 47 4XY 0.00011 0.00044 0.00000 0.00068 -0.00086 48 4XZ 0.00000 0.00000 0.00037 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4 F 1S -0.00001 -0.00001 0.00000 -0.05198 -0.14212 51 2S -0.00067 -0.00005 0.00000 0.11424 0.31372 52 2PX -0.00038 0.00003 0.00000 0.02924 0.04206 53 2PY 0.00001 -0.00004 0.00000 -0.00340 0.00502 54 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 55 3S 0.00064 0.00030 0.00000 0.10764 0.31430 56 3PX 0.00294 0.00011 0.00000 0.01872 0.03216 57 3PY 0.00008 0.00025 0.00000 -0.00317 0.00381 58 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 59 4XX 0.00189 0.00004 0.00000 0.00932 0.01769 60 4YY -0.00073 -0.00009 0.00000 0.00184 0.00265 61 4ZZ -0.00073 0.00002 0.00000 0.00100 0.00225 62 4XY 0.00011 -0.00044 0.00000 -0.00068 0.00086 63 4XZ 0.00000 0.00000 -0.00037 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -1.17137 -0.89011 -0.59475 -0.58888 -0.53818 1 1 Cl 1S 0.00006 0.07638 0.01491 0.00000 0.00000 2 2S -0.00026 -0.33532 -0.06977 0.00001 0.00000 3 2PX -0.06414 0.00000 -0.00004 -0.19442 0.00000 4 2PY -0.00006 0.00044 -0.19662 0.00004 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.19857 6 3S 0.00054 0.74770 0.14652 -0.00001 0.00000 7 3PX 0.14138 0.00000 0.00009 0.50238 0.00000 8 3PY 0.00012 -0.00640 0.50319 -0.00009 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.51418 10 4S 0.00013 0.20837 0.12277 -0.00001 0.00000 11 4PX 0.00445 0.00000 0.00001 0.08319 0.00000 12 4PY 0.00001 0.01634 0.11382 -0.00002 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.20885 14 5XX 0.00010 -0.01432 0.02339 -0.00001 0.00000 15 5YY -0.00008 -0.00092 -0.05618 0.00001 0.00000 16 5ZZ -0.00003 -0.01214 0.01072 0.00000 0.00000 17 5XY -0.00593 0.00000 -0.00001 -0.02778 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03670 20 2 F 1S 0.00030 0.07638 -0.05273 0.00001 0.00000 21 2S -0.00069 -0.16761 0.10901 -0.00002 0.00000 22 2PX 0.01249 0.00000 0.00003 0.19831 0.00000 23 2PY -0.00004 0.11939 -0.44682 0.00008 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.39989 25 3S -0.00069 -0.21926 0.18801 -0.00003 0.00000 26 3PX 0.00952 0.00000 0.00002 0.13396 0.00000 27 3PY -0.00004 0.06302 -0.28719 0.00005 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.26968 29 4XX 0.00000 -0.00177 -0.00041 0.00000 0.00000 30 4YY -0.00004 0.01060 -0.03206 0.00000 0.00000 31 4ZZ -0.00001 -0.00010 0.00126 0.00000 0.00000 32 4XY 0.00222 0.00000 0.00000 0.01528 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.02319 35 3 F 1S -0.16186 0.07767 0.01015 0.05134 0.00000 36 2S 0.35412 -0.16386 -0.01953 -0.11173 0.00000 37 2PX -0.04511 -0.07884 -0.04795 -0.29805 0.00000 38 2PY 0.00186 0.00579 0.09524 -0.00418 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.15189 40 3S 0.36436 -0.22757 -0.04177 -0.17138 0.00000 41 3PX -0.03570 -0.03804 -0.02764 -0.19501 0.00000 42 3PY 0.00159 0.00304 0.06167 -0.00904 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.10004 44 4XX 0.01851 0.00905 0.00366 0.02112 0.00000 45 4YY 0.00206 0.00145 0.00146 -0.00114 0.00000 46 4ZZ 0.00110 0.00236 0.00063 -0.00226 0.00000 47 4XY -0.00027 -0.00090 -0.00793 0.00146 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01014 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00098 50 4 F 1S 0.16103 0.07767 0.01013 -0.05135 0.00000 51 2S -0.35228 -0.16387 -0.01948 0.11175 0.00000 52 2PX -0.04487 0.07884 0.04784 -0.29810 0.00000 53 2PY -0.00183 0.00579 0.09526 0.00414 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.15193 55 3S -0.36252 -0.22759 -0.04171 0.17141 0.00000 56 3PX -0.03551 0.03804 0.02757 -0.19504 0.00000 57 3PY -0.00157 0.00304 0.06169 0.00901 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.10007 59 4XX -0.01841 0.00905 0.00365 -0.02113 0.00000 60 4YY -0.00204 0.00145 0.00146 0.00114 0.00000 61 4ZZ -0.00109 0.00236 0.00063 0.00226 0.00000 62 4XY -0.00027 0.00091 0.00793 0.00146 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.01015 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00098 16 17 18 19 20 O O O O O Eigenvalues -- -0.47543 -0.43666 -0.41262 -0.40891 -0.39200 1 1 Cl 1S 0.00000 0.00000 0.00602 0.00000 0.00000 2 2S 0.00000 0.00000 -0.02812 0.00000 -0.00001 3 2PX 0.05233 0.00000 0.00000 0.00000 0.00946 4 2PY 0.00000 0.00000 -0.03965 0.00000 -0.00001 5 2PZ 0.00000 0.10963 0.00000 -0.00003 0.00000 6 3S -0.00001 0.00000 0.06412 0.00000 0.00002 7 3PX -0.13887 0.00000 0.00000 0.00000 -0.03270 8 3PY -0.00001 0.00000 0.09994 0.00000 0.00002 9 3PZ 0.00000 -0.29076 0.00000 0.00007 0.00000 10 4S 0.00000 0.00000 0.04697 0.00000 0.00001 11 4PX -0.01454 0.00000 -0.00001 0.00000 0.06939 12 4PY 0.00000 0.00000 0.13950 0.00000 0.00002 13 4PZ 0.00000 -0.12810 0.00000 0.00003 0.00000 14 5XX 0.00000 0.00000 -0.07671 0.00000 -0.00001 15 5YY 0.00000 0.00000 0.05493 0.00000 0.00001 16 5ZZ 0.00000 0.00000 0.00821 0.00000 0.00000 17 5XY -0.05963 0.00000 0.00000 0.00000 0.03644 18 5XZ 0.00000 0.00001 0.00000 0.06173 0.00000 19 5YZ 0.00000 -0.03033 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.00749 0.00000 0.00000 21 2S 0.00000 0.00000 0.01985 0.00000 0.00000 22 2PX 0.55438 0.00000 -0.00006 0.00000 0.32482 23 2PY 0.00000 0.00000 0.22549 0.00000 0.00000 24 2PZ 0.00000 0.50786 0.00000 -0.00005 0.00000 25 3S -0.00001 0.00000 0.05425 0.00000 0.00001 26 3PX 0.39671 0.00000 -0.00004 0.00000 0.19101 27 3PY 0.00000 0.00000 0.17347 0.00000 0.00000 28 3PZ 0.00000 0.35953 0.00000 -0.00003 0.00000 29 4XX 0.00000 0.00000 -0.00862 0.00000 0.00000 30 4YY 0.00000 0.00000 0.01661 0.00000 0.00000 31 4ZZ 0.00000 0.00000 0.00095 0.00000 0.00000 32 4XY 0.02388 0.00000 0.00000 0.00000 0.00101 33 4XZ 0.00000 0.00000 0.00000 0.00443 0.00000 34 4YZ 0.00000 0.01486 0.00000 0.00000 0.00000 35 3 F 1S -0.00756 0.00000 -0.00664 0.00000 0.00249 36 2S 0.00444 0.00000 0.00887 0.00000 0.00395 37 2PX 0.12630 0.00000 0.27027 0.00000 0.07916 38 2PY -0.19384 0.00000 0.33754 0.00000 0.42065 39 2PZ 0.00000 -0.26600 0.00000 0.46411 0.00000 40 3S 0.04734 0.00000 0.02296 0.00000 -0.03954 41 3PX 0.08521 0.00000 0.19701 0.00000 0.07013 42 3PY -0.15540 0.00000 0.23360 0.00000 0.30188 43 3PZ 0.00000 -0.18305 0.00000 0.34278 0.00000 44 4XX -0.01493 0.00000 -0.01735 0.00000 -0.00287 45 4YY -0.00205 0.00000 0.00144 0.00000 0.00821 46 4ZZ -0.00499 0.00000 -0.00070 0.00000 0.00430 47 4XY 0.01349 0.00000 -0.00985 0.00000 -0.01320 48 4XZ 0.00000 0.01054 0.00000 -0.01770 0.00000 49 4YZ 0.00000 -0.00243 0.00000 0.00085 0.00000 50 4 F 1S 0.00756 0.00000 -0.00664 0.00000 -0.00249 51 2S -0.00443 0.00000 0.00886 0.00000 -0.00395 52 2PX 0.12628 0.00000 -0.27030 0.00000 0.07911 53 2PY 0.19391 0.00000 0.33756 0.00000 -0.42062 54 2PZ 0.00000 -0.26611 0.00000 -0.46406 0.00000 55 3S -0.04734 0.00000 0.02295 0.00000 0.03954 56 3PX 0.08519 0.00000 -0.19704 0.00000 0.07009 57 3PY 0.15545 0.00000 0.23361 0.00000 -0.30186 58 3PZ 0.00000 -0.18313 0.00000 -0.34274 0.00000 59 4XX 0.01493 0.00000 -0.01735 0.00000 0.00287 60 4YY 0.00205 0.00000 0.00145 0.00000 -0.00821 61 4ZZ 0.00499 0.00000 -0.00070 0.00000 -0.00430 62 4XY 0.01349 0.00000 0.00985 0.00000 -0.01320 63 4XZ 0.00000 -0.01055 0.00000 -0.01770 0.00000 64 4YZ 0.00000 -0.00243 0.00000 -0.00085 0.00000 21 22 23 24 25 O O V V V Eigenvalues -- -0.37436 -0.33459 -0.15086 -0.05206 0.28394 1 1 Cl 1S 0.02505 0.00000 -0.02757 0.00000 -0.06098 2 2S -0.11711 0.00000 0.11684 0.00001 0.01830 3 2PX 0.00000 0.00000 0.00002 -0.27427 -0.00001 4 2PY -0.06605 0.00000 -0.23269 -0.00002 0.03182 5 2PZ 0.00000 -0.21300 0.00000 0.00000 0.00000 6 3S 0.26224 0.00000 -0.33069 -0.00003 -1.41724 7 3PX -0.00001 0.00000 -0.00005 0.79544 0.00004 8 3PY 0.18041 0.00000 0.65534 0.00005 -0.08535 9 3PZ 0.00000 0.58777 0.00000 0.00000 0.00000 10 4S 0.23574 0.00000 -0.18084 -0.00004 2.29634 11 4PX -0.00001 0.00000 -0.00002 0.45899 -0.00012 12 4PY 0.01961 0.00000 0.45401 0.00005 -0.35544 13 4PZ 0.00000 0.19825 0.00000 0.00000 0.00000 14 5XX -0.10193 0.00000 0.00285 0.00001 -0.21922 15 5YY 0.02442 0.00000 0.08327 0.00001 -0.15808 16 5ZZ 0.03555 0.00000 -0.06168 -0.00001 0.09451 17 5XY 0.00000 0.00000 0.00000 0.01185 -0.00002 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00798 0.00000 0.00000 0.00000 20 2 F 1S 0.00388 0.00000 -0.05017 -0.00001 0.03823 21 2S -0.00989 0.00000 0.06398 0.00000 -0.01927 22 2PX 0.00000 0.00000 0.00003 -0.09675 -0.00001 23 2PY -0.07287 0.00000 0.43807 0.00004 0.04308 24 2PZ 0.00000 -0.20057 0.00000 0.00000 0.00000 25 3S -0.02545 0.00000 0.40149 0.00005 -0.56822 26 3PX 0.00000 0.00000 0.00003 -0.09595 0.00000 27 3PY -0.06308 0.00000 0.40342 0.00004 -0.25574 28 3PZ 0.00000 -0.14915 0.00000 0.00000 0.00000 29 4XX 0.00070 0.00000 -0.02044 0.00000 0.03218 30 4YY -0.00708 0.00000 -0.02049 0.00000 -0.03806 31 4ZZ 0.00016 0.00000 -0.02897 0.00000 0.06194 32 4XY 0.00000 0.00000 0.00000 0.00770 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00203 0.00000 0.00000 0.00000 35 3 F 1S -0.00022 0.00000 -0.00906 0.04448 0.02416 36 2S 0.00566 0.00000 0.01029 -0.09727 0.00477 37 2PX 0.34771 0.00000 -0.12782 0.36749 -0.06354 38 2PY -0.29279 0.00000 -0.13231 -0.04394 0.01669 39 2PZ 0.00000 -0.36622 0.00000 0.00000 0.00000 40 3S -0.03440 0.00000 0.06859 -0.27006 -0.38927 41 3PX 0.26859 0.00000 -0.11140 0.33527 0.18757 42 3PY -0.21007 0.00000 -0.12051 -0.02762 0.02715 43 3PZ 0.00000 -0.26846 0.00000 0.00000 0.00000 44 4XX -0.01452 0.00000 -0.00521 0.00289 -0.04281 45 4YY 0.00448 0.00000 -0.00014 0.00184 0.03483 46 4ZZ 0.00582 0.00000 -0.00714 0.00333 0.05026 47 4XY 0.00687 0.00000 -0.00154 -0.00277 0.00079 48 4XZ 0.00000 0.00318 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00064 0.00000 0.00000 0.00000 50 4 F 1S -0.00022 0.00000 -0.00906 -0.04448 0.02416 51 2S 0.00565 0.00000 0.01028 0.09727 0.00478 52 2PX -0.34767 0.00000 0.12776 0.36751 0.06356 53 2PY -0.29276 0.00000 -0.13231 0.04395 0.01667 54 2PZ 0.00000 -0.36619 0.00000 0.00000 0.00000 55 3S -0.03442 0.00000 0.06858 0.27010 -0.38941 56 3PX -0.26856 0.00000 0.11136 0.33530 -0.18759 57 3PY -0.21004 0.00000 -0.12051 0.02762 0.02714 58 3PZ 0.00000 -0.26844 0.00000 0.00000 0.00000 59 4XX -0.01452 0.00000 -0.00521 -0.00289 -0.04281 60 4YY 0.00448 0.00000 -0.00014 -0.00184 0.03484 61 4ZZ 0.00582 0.00000 -0.00715 -0.00334 0.05027 62 4XY -0.00687 0.00000 0.00154 -0.00277 -0.00078 63 4XZ 0.00000 -0.00318 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00064 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.34769 0.38096 0.39099 0.59822 0.64046 1 1 Cl 1S -0.00621 0.00000 0.00000 0.00000 0.00000 2 2S 0.04192 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00001 0.00000 0.20238 -0.05849 0.00000 4 2PY 0.25459 0.00000 -0.00002 0.00000 0.00000 5 2PZ 0.00000 0.27122 0.00000 0.00000 -0.00001 6 3S -0.02734 0.00000 -0.00007 -0.00001 0.00000 7 3PX -0.00006 0.00000 -0.90282 0.25130 0.00000 8 3PY -1.02485 0.00000 0.00008 0.00001 0.00000 9 3PZ 0.00000 -1.09010 0.00000 0.00000 0.00003 10 4S -0.26363 0.00000 0.00012 0.00004 0.00000 11 4PX 0.00016 0.00000 1.96655 -0.36449 0.00000 12 4PY 1.56232 0.00000 -0.00011 -0.00004 0.00000 13 4PZ 0.00000 1.33765 0.00000 0.00000 -0.00002 14 5XX -0.02542 0.00000 -0.00002 -0.00002 0.00000 15 5YY 0.12268 0.00000 -0.00002 -0.00003 0.00000 16 5ZZ -0.10349 0.00000 0.00002 0.00005 0.00000 17 5XY 0.00003 0.00000 0.19896 0.76971 0.00000 18 5XZ 0.00000 0.00001 0.00000 0.00000 0.88040 19 5YZ 0.00000 0.09836 0.00000 0.00000 0.00009 20 2 F 1S -0.03058 0.00000 0.00000 0.00000 0.00000 21 2S -0.14473 0.00000 -0.00001 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.03486 0.32320 0.00000 23 2PY -0.20216 0.00000 0.00001 0.00000 0.00000 24 2PZ 0.00000 -0.05880 0.00000 0.00000 0.00004 25 3S 0.85548 0.00000 -0.00004 -0.00004 0.00000 26 3PX -0.00001 0.00000 -0.19084 -0.14517 0.00000 27 3PY 0.17624 0.00000 -0.00001 -0.00001 0.00000 28 3PZ 0.00000 -0.10980 0.00000 0.00000 -0.00002 29 4XX -0.10112 0.00000 0.00000 0.00000 0.00000 30 4YY -0.00621 0.00000 0.00000 0.00001 0.00000 31 4ZZ -0.12136 0.00000 0.00001 0.00001 0.00000 32 4XY 0.00000 0.00000 -0.05601 -0.13414 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.03993 34 4YZ 0.00000 -0.03179 0.00000 0.00000 -0.00002 35 3 F 1S -0.00740 0.00000 0.04564 -0.00380 0.00000 36 2S -0.02787 0.00000 -0.02163 0.14480 0.00000 37 2PX -0.00549 0.00000 -0.09851 -0.00839 0.00000 38 2PY -0.07640 0.00000 -0.08082 -0.22600 0.00000 39 2PZ 0.00000 -0.08921 0.00000 0.00000 -0.25060 40 3S 0.13837 0.00000 -0.74014 -0.12152 0.00000 41 3PX -0.05251 0.00000 0.28555 -0.04216 0.00000 42 3PY -0.12856 0.00000 0.00102 0.12302 0.00000 43 3PZ 0.00000 -0.10028 0.00000 0.00000 0.14802 44 4XX -0.01556 0.00000 -0.05036 0.06736 0.00000 45 4YY -0.01179 0.00000 0.05448 0.05359 0.00000 46 4ZZ -0.02768 0.00000 0.05972 0.05324 0.00000 47 4XY 0.02358 0.00000 -0.02186 -0.11084 0.00000 48 4XZ 0.00000 0.01499 0.00000 0.00000 -0.12013 49 4YZ 0.00000 0.00274 0.00000 0.00000 0.00637 50 4 F 1S -0.00741 0.00000 -0.04564 0.00381 0.00000 51 2S -0.02788 0.00000 0.02161 -0.14480 0.00000 52 2PX 0.00548 0.00000 -0.09852 -0.00839 0.00000 53 2PY -0.07637 0.00000 0.08084 0.22601 0.00000 54 2PZ 0.00000 -0.08920 0.00000 0.00000 0.25063 55 3S 0.13852 0.00000 0.74013 0.12148 0.00000 56 3PX 0.05257 0.00000 0.28551 -0.04217 0.00000 57 3PY -0.12856 0.00000 -0.00099 -0.12301 0.00000 58 3PZ 0.00000 -0.10029 0.00000 0.00000 -0.14802 59 4XX -0.01555 0.00000 0.05036 -0.06735 0.00000 60 4YY -0.01181 0.00000 -0.05448 -0.05359 0.00000 61 4ZZ -0.02769 0.00000 -0.05971 -0.05323 0.00000 62 4XY -0.02359 0.00000 -0.02186 -0.11085 0.00000 63 4XZ 0.00000 -0.01499 0.00000 0.00000 -0.12014 64 4YZ 0.00000 0.00274 0.00000 0.00000 -0.00637 31 32 33 34 35 V V V V V Eigenvalues -- 0.65985 0.77360 0.80436 1.06255 1.12230 1 1 Cl 1S 0.00000 -0.01167 0.00722 0.00633 0.01958 2 2S 0.00000 0.01618 -0.01599 -0.00325 0.00140 3 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 4 2PY 0.00000 -0.02704 -0.02770 -0.02994 0.04367 5 2PZ -0.03486 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.24719 0.13977 0.16201 0.49548 7 3PX 0.00000 0.00000 0.00002 0.00001 0.00008 8 3PY 0.00000 0.13926 0.13300 0.14188 -0.22371 9 3PZ 0.12809 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.19160 -0.09314 -0.24694 -0.71245 11 4PX 0.00000 -0.00002 0.00000 -0.00001 0.00021 12 4PY 0.00000 -0.12449 -0.19116 -0.24207 0.30904 13 4PZ -0.07317 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.33962 -0.70407 -0.21472 -0.07383 15 5YY 0.00000 0.40496 0.72710 0.17164 -0.07199 16 5ZZ 0.00000 -0.80197 -0.01076 0.03148 0.24939 17 5XY 0.00000 0.00002 0.00000 -0.00001 -0.00060 18 5XZ -0.00010 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.90188 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.01177 0.01298 0.04857 -0.05402 21 2S 0.00000 -0.74130 -0.43981 0.79690 -0.78160 22 2PX 0.00000 0.00001 -0.00001 0.00003 0.00079 23 2PY 0.00000 -0.04326 -0.10925 -0.38953 0.61754 24 2PZ 0.31328 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 1.20969 0.56972 -1.62616 1.75567 26 3PX 0.00000 -0.00001 0.00000 -0.00003 -0.00093 27 3PY 0.00000 -0.07440 -0.10918 0.36986 -0.61430 28 3PZ -0.19203 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.26289 -0.20277 0.38686 -0.41804 30 4YY 0.00000 -0.30787 -0.07938 0.38623 -0.29391 31 4ZZ 0.00000 -0.34356 -0.16385 0.33999 -0.39516 32 4XY 0.00000 -0.00001 0.00001 0.00001 0.00010 33 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 34 4YZ -0.14795 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 -0.00287 -0.01012 -0.05341 -0.03626 36 2S 0.00000 -0.45689 0.41817 -0.85695 -0.47599 37 2PX 0.00000 0.08588 -0.15152 -0.34452 -0.29685 38 2PY 0.00000 0.07843 0.09035 0.01472 -0.15800 39 2PZ 0.02702 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.72983 -0.59296 1.74037 1.07132 41 3PX 0.00000 0.01721 -0.02420 0.28834 0.24185 42 3PY 0.00000 -0.05173 -0.04510 0.00976 0.14556 43 3PZ -0.01306 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 -0.15579 0.06084 -0.44890 -0.23313 45 4YY 0.00000 -0.16537 0.18915 -0.39524 -0.23063 46 4ZZ 0.00000 -0.21776 0.16512 -0.37796 -0.23826 47 4XY 0.00000 0.01677 0.02889 0.00734 -0.01834 48 4XZ 0.00710 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.02905 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 -0.00286 -0.01012 -0.05341 -0.03624 51 2S 0.00000 -0.45694 0.41817 -0.85690 -0.47540 52 2PX 0.00000 -0.08587 0.15151 0.34451 0.29634 53 2PY 0.00000 0.07845 0.09037 0.01472 -0.15707 54 2PZ 0.02698 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.72987 -0.59294 1.74027 1.07039 56 3PX 0.00000 -0.01724 0.02423 -0.28832 -0.24120 57 3PY 0.00000 -0.05174 -0.04510 0.00976 0.14455 58 3PZ -0.01303 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.15581 0.06084 -0.44888 -0.23296 60 4YY 0.00000 -0.16538 0.18914 -0.39521 -0.23024 61 4ZZ 0.00000 -0.21778 0.16511 -0.37794 -0.23808 62 4XY 0.00000 -0.01678 -0.02890 -0.00735 0.01845 63 4XZ -0.00708 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.02905 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 1.12576 1.16589 1.20773 1.23710 1.24930 1 1 Cl 1S 0.00002 0.00000 0.00000 0.00000 0.00827 2 2S 0.00000 0.00000 0.00000 0.00000 0.02228 3 2PX 0.01678 0.06927 0.00000 0.00000 0.00000 4 2PY 0.00005 0.00000 0.00000 0.00000 0.02197 5 2PZ 0.00000 0.00000 -0.00986 0.00000 0.00000 6 3S 0.00061 0.00003 0.00000 0.00000 0.27649 7 3PX -0.06689 -0.35720 0.00000 0.00000 0.00001 8 3PY -0.00028 -0.00001 0.00000 0.00000 -0.14558 9 3PZ 0.00000 0.00000 0.05033 0.00000 0.00000 10 4S -0.00082 -0.00007 0.00000 0.00000 -0.62731 11 4PX -0.14465 0.77386 0.00000 0.00000 0.00000 12 4PY 0.00030 0.00007 0.00000 0.00000 0.77486 13 4PZ 0.00000 0.00000 -0.17659 -0.00003 0.00000 14 5XX -0.00009 -0.00001 0.00000 0.00000 0.02324 15 5YY -0.00005 -0.00002 0.00000 0.00000 -0.23920 16 5ZZ 0.00028 0.00004 0.00000 0.00000 0.25627 17 5XY 0.45380 -0.19459 0.00000 0.00000 0.00004 18 5XZ 0.00000 0.00000 0.00006 0.36947 0.00000 19 5YZ 0.00000 0.00000 0.30269 -0.00003 0.00000 20 2 F 1S -0.00006 0.00000 0.00000 0.00000 -0.05130 21 2S -0.00091 -0.00002 0.00000 0.00000 -0.40414 22 2PX -0.60451 0.10059 0.00000 0.00000 -0.00003 23 2PY 0.00080 -0.00001 0.00000 0.00000 0.07840 24 2PZ 0.00000 0.00000 -0.85254 0.00011 0.00000 25 3S 0.00203 0.00009 0.00000 0.00000 1.26490 26 3PX 0.71526 -0.20083 0.00000 0.00000 0.00006 27 3PY -0.00084 0.00004 0.00000 0.00000 0.13083 28 3PZ 0.00000 0.00000 1.04901 -0.00013 0.00000 29 4XX -0.00053 0.00001 0.00000 0.00000 -0.04549 30 4YY -0.00032 -0.00002 0.00000 0.00000 -0.26052 31 4ZZ -0.00046 -0.00002 0.00000 0.00000 -0.33114 32 4XY -0.06861 0.05065 0.00000 0.00000 -0.00003 33 4XZ 0.00000 0.00000 -0.00001 -0.03469 0.00000 34 4YZ 0.00000 0.00000 -0.12285 0.00002 0.00000 35 3 F 1S 0.00662 0.05399 0.00000 0.00000 -0.01378 36 2S 0.22017 0.85283 0.00000 0.00000 -0.13954 37 2PX 0.19978 0.46420 0.00000 0.00000 -0.05625 38 2PY 0.34978 -0.21088 0.00000 0.00000 0.61259 39 2PZ 0.00000 0.00000 0.18172 0.62117 0.00000 40 3S -0.35549 -1.90133 0.00000 0.00000 0.38413 41 3PX -0.25480 -0.42416 0.00000 0.00000 0.00448 42 3PY -0.38175 0.23056 0.00000 0.00000 -0.78472 43 3PZ 0.00000 0.00000 -0.18950 -0.73379 0.00000 44 4XX 0.06435 0.31845 0.00000 0.00000 -0.04790 45 4YY 0.15151 0.40771 0.00000 0.00000 -0.05408 46 4ZZ 0.06964 0.43209 0.00000 0.00000 -0.10281 47 4XY -0.03934 0.03407 0.00000 0.00000 -0.01948 48 4XZ 0.00000 0.00000 0.00104 -0.09921 0.00000 49 4YZ 0.00000 0.00000 -0.02252 0.00646 0.00000 50 4 F 1S -0.00671 -0.05399 0.00000 0.00000 -0.01378 51 2S -0.22138 -0.85284 0.00000 0.00000 -0.13954 52 2PX 0.20059 0.46422 0.00000 0.00000 0.05623 53 2PY -0.35032 0.21097 0.00000 0.00000 0.61239 54 2PZ 0.00000 0.00000 0.18153 -0.62136 0.00000 55 3S 0.35820 1.90139 0.00000 0.00000 0.38413 56 3PX -0.25550 -0.42418 0.00000 0.00000 -0.00445 57 3PY 0.38227 -0.23066 0.00000 0.00000 -0.78448 58 3PZ 0.00000 0.00000 -0.18928 0.73402 0.00000 59 4XX -0.06494 -0.31847 0.00000 0.00000 -0.04790 60 4YY -0.15213 -0.40771 0.00000 0.00000 -0.05407 61 4ZZ -0.07024 -0.43211 0.00000 0.00000 -0.10281 62 4XY -0.03929 0.03407 0.00000 0.00000 0.01945 63 4XZ 0.00000 0.00000 -0.00106 -0.09923 0.00000 64 4YZ 0.00000 0.00000 -0.02253 -0.00646 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 1.25825 1.36168 1.47535 1.54908 1.78129 1 1 Cl 1S 0.00000 0.00000 0.01026 0.00806 0.00000 2 2S 0.00000 0.00000 0.06578 0.02292 0.00000 3 2PX 0.00000 -0.01960 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.01198 -0.01202 0.00000 5 2PZ -0.02057 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00002 0.48397 0.28651 0.00000 7 3PX 0.00000 0.12240 0.00002 0.00001 0.00000 8 3PY 0.00000 -0.00001 0.04573 0.07848 0.00000 9 3PZ 0.12613 0.00000 0.00000 0.00000 0.00001 10 4S 0.00000 -0.00003 -1.52620 -0.77145 0.00000 11 4PX 0.00000 -0.50253 0.00007 0.00013 0.00000 12 4PY 0.00000 0.00007 0.47180 0.63883 0.00000 13 4PZ -0.46336 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00002 -0.37302 0.09314 0.00000 15 5YY 0.00000 -0.00003 -0.07955 -0.29044 0.00000 16 5ZZ 0.00000 0.00001 0.40262 0.19250 0.00000 17 5XY 0.00000 -0.03494 -0.00003 -0.00003 0.00000 18 5XZ -0.00003 0.00000 0.00000 0.00000 -0.04386 19 5YZ 0.10835 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.05370 -0.08640 0.00000 21 2S 0.00000 -0.00004 -0.59640 -1.21182 0.00000 22 2PX 0.00000 -0.59499 -0.00006 -0.00002 0.00000 23 2PY 0.00000 -0.00002 -0.08085 -0.40393 0.00000 24 2PZ -0.22243 0.00000 0.00000 0.00000 -0.00001 25 3S 0.00000 0.00010 1.60380 2.75801 0.00000 26 3PX 0.00000 0.82924 0.00009 0.00001 0.00000 27 3PY 0.00000 0.00004 0.36546 0.87740 0.00000 28 3PZ 0.32797 0.00000 0.00000 0.00000 0.00002 29 4XX 0.00000 0.00001 0.02475 -0.32149 0.00000 30 4YY 0.00000 -0.00003 -0.34434 -0.94524 0.00000 31 4ZZ 0.00000 -0.00002 -0.46476 -0.23946 0.00000 32 4XY 0.00000 -0.17328 -0.00007 -0.00003 0.00000 33 4XZ -0.00001 0.00000 0.00000 0.00000 0.91908 34 4YZ -0.05911 0.00000 0.00000 0.00000 -0.00001 35 3 F 1S 0.00000 -0.01360 -0.06061 0.00124 0.00000 36 2S 0.00000 -0.13267 -0.73115 0.16912 0.00000 37 2PX 0.00000 -0.08475 0.36165 -0.18891 0.00000 38 2PY 0.00000 -0.45902 -0.08414 -0.09960 0.00000 39 2PZ -0.63757 0.00000 0.00000 0.00000 0.03299 40 3S 0.00000 0.42500 1.71601 -0.19103 0.00000 41 3PX 0.00000 0.04180 -0.70874 0.20970 0.00000 42 3PY 0.00000 0.58579 0.08084 0.09041 0.00000 43 3PZ 0.79261 0.00000 0.00000 0.00000 -0.04188 44 4XX 0.00000 -0.01812 -0.60719 0.20133 0.00000 45 4YY 0.00000 -0.01412 -0.10953 0.15464 0.00000 46 4ZZ 0.00000 -0.14803 -0.27387 -0.18737 0.00000 47 4XY 0.00000 0.11898 0.08297 0.14675 0.00000 48 4XZ 0.02965 0.00000 0.00000 0.00000 -0.02181 49 4YZ -0.00764 0.00000 0.00000 0.00000 -0.27283 50 4 F 1S 0.00000 0.01360 -0.06062 0.00123 0.00000 51 2S 0.00000 0.13267 -0.73127 0.16896 0.00000 52 2PX 0.00000 -0.08469 -0.36166 0.18886 0.00000 53 2PY 0.00000 0.45911 -0.08417 -0.09966 0.00000 54 2PZ -0.63743 0.00000 0.00000 0.00000 -0.03300 55 3S 0.00000 -0.42498 1.71631 -0.19066 0.00000 56 3PX 0.00000 0.04174 0.70880 -0.20959 0.00000 57 3PY 0.00000 -0.58593 0.08089 0.09051 0.00000 58 3PZ 0.79245 0.00000 0.00000 0.00000 0.04190 59 4XX 0.00000 0.01815 -0.60725 0.20126 0.00000 60 4YY 0.00000 0.01409 -0.10955 0.15465 0.00000 61 4ZZ 0.00000 0.14801 -0.27392 -0.18748 0.00000 62 4XY 0.00000 0.11900 -0.08301 -0.14682 0.00000 63 4XZ -0.02964 0.00000 0.00000 0.00000 -0.02199 64 4YZ -0.00765 0.00000 0.00000 0.00000 0.27303 46 47 48 49 50 V V V V V Eigenvalues -- 1.78299 1.78350 1.81984 1.82396 1.84525 1 1 Cl 1S 0.00021 0.00772 0.00000 0.00000 0.00000 2 2S 0.00016 0.00577 0.00000 0.00000 0.00000 3 2PX -0.00363 0.00010 0.00000 0.02481 0.00000 4 2PY 0.00054 0.01969 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00679 0.00000 -0.00257 6 3S 0.00693 0.24992 0.00000 0.00001 0.00000 7 3PX 0.06132 -0.00167 0.00000 -0.11520 0.00000 8 3PY -0.00132 -0.04808 0.00000 -0.00001 0.00000 9 3PZ 0.00000 0.00000 0.00788 0.00000 0.00853 10 4S -0.01415 -0.51105 0.00000 -0.00006 0.00000 11 4PX -1.07336 0.02919 0.00000 1.19654 0.00000 12 4PY 0.00473 0.16900 0.00000 0.00001 0.00000 13 4PZ 0.00000 0.00000 0.06312 0.00000 -0.00632 14 5XX -0.00096 -0.03445 0.00000 0.00000 0.00000 15 5YY -0.00144 -0.05157 0.00000 0.00000 0.00000 16 5ZZ 0.00063 0.02198 0.00000 0.00000 0.00000 17 5XY 0.19943 -0.00543 0.00000 0.01485 0.00000 18 5XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 19 5YZ 0.00000 0.00000 0.16923 0.00000 -0.07085 20 2 F 1S -0.00025 -0.00851 0.00000 0.00000 0.00000 21 2S -0.00920 -0.33082 0.00000 -0.00005 0.00000 22 2PX 0.03105 -0.00085 0.00000 -0.02412 0.00000 23 2PY -0.00299 -0.10800 0.00000 -0.00002 0.00000 24 2PZ 0.00000 0.00000 -0.05043 0.00000 -0.04132 25 3S 0.01876 0.67214 0.00000 0.00005 0.00000 26 3PX 0.05662 -0.00153 0.00000 -0.07402 0.00000 27 3PY 0.00627 0.22622 0.00000 0.00003 0.00000 28 3PZ 0.00000 0.00000 0.05755 0.00000 0.05368 29 4XX -0.01621 -0.59324 0.00000 0.00005 0.00000 30 4YY -0.00599 -0.21309 0.00000 -0.00003 0.00000 31 4ZZ 0.01482 0.54416 0.00000 0.00000 0.00000 32 4XY 0.52741 -0.01442 0.00000 0.32261 0.00000 33 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00023 34 4YZ 0.00000 0.00000 0.55220 0.00000 -0.06231 35 3 F 1S -0.04670 -0.00757 0.00000 0.04179 0.00000 36 2S -0.73874 -0.17731 0.00000 0.93375 0.00000 37 2PX 0.14657 0.05484 0.00000 -0.23936 0.00000 38 2PY -0.06039 0.03441 0.00000 0.01741 0.00000 39 2PZ 0.00000 0.00000 0.03375 0.00000 0.00190 40 3S 1.74657 0.37130 0.00000 -2.04240 0.00000 41 3PX -0.42162 -0.12412 0.00000 0.56100 0.00000 42 3PY 0.09244 -0.06325 0.00000 -0.04542 0.00000 43 3PZ 0.00000 0.00000 -0.04131 0.00000 -0.00209 44 4XX -0.52074 -0.21817 0.00000 0.62693 0.00000 45 4YY 0.22402 0.04472 0.00000 0.43798 0.00000 46 4ZZ -0.52465 0.00119 0.00000 -0.16572 0.00000 47 4XY 0.05196 -0.46516 0.00000 -0.05982 0.00000 48 4XZ 0.00000 0.00000 0.59136 0.00000 0.05209 49 4YZ 0.00000 0.00000 -0.01730 0.00000 0.70284 50 4 F 1S 0.04621 -0.01010 0.00000 -0.04180 0.00000 51 2S 0.72787 -0.21714 0.00000 -0.93377 0.00000 52 2PX 0.14332 -0.06269 0.00000 -0.23935 0.00000 53 2PY 0.06220 0.03107 0.00000 -0.01744 0.00000 54 2PZ 0.00000 0.00000 0.03376 0.00000 0.00191 55 3S -1.72346 0.46559 0.00000 2.04249 0.00000 56 3PX -0.41413 0.14679 0.00000 0.56100 0.00000 57 3PY -0.09581 -0.05811 0.00000 0.04548 0.00000 58 3PZ 0.00000 0.00000 -0.04133 0.00000 -0.00211 59 4XX 0.50797 -0.24615 0.00000 -0.62697 0.00000 60 4YY -0.22123 0.05707 0.00000 -0.43803 0.00000 61 4ZZ 0.52386 -0.02752 0.00000 0.16576 0.00000 62 4XY 0.07726 0.46165 0.00000 -0.05953 0.00000 63 4XZ 0.00000 0.00000 -0.59132 0.00000 -0.05212 64 4YZ 0.00000 0.00000 -0.01760 0.00000 0.70304 51 52 53 54 55 V V V V V Eigenvalues -- 1.84902 1.87466 1.89366 1.92730 1.94220 1 1 Cl 1S 0.00000 0.01196 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00132 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00104 0.00000 4 2PY 0.00000 0.01388 0.00000 0.00001 0.00000 5 2PZ 0.00000 0.00000 0.03239 0.00000 0.00000 6 3S 0.00000 0.35518 0.00000 0.00002 0.00000 7 3PX 0.00000 -0.00001 0.00000 0.02453 0.00000 8 3PY 0.00000 -0.08478 0.00000 -0.00003 0.00000 9 3PZ -0.00001 0.00000 -0.06857 0.00000 -0.00001 10 4S 0.00000 -0.59115 0.00000 -0.00003 0.00000 11 4PX 0.00000 0.00006 0.00000 0.00598 0.00000 12 4PY 0.00000 0.43021 0.00000 0.00000 0.00000 13 4PZ -0.00003 0.00000 -0.22410 0.00000 0.00000 14 5XX 0.00000 -0.04373 0.00000 -0.00003 0.00000 15 5YY 0.00000 -0.03390 0.00000 0.00002 0.00000 16 5ZZ 0.00000 -0.00468 0.00000 0.00000 0.00000 17 5XY 0.00000 -0.00004 0.00000 0.42285 0.00000 18 5XZ -0.01018 0.00000 0.00001 0.00000 0.38194 19 5YZ -0.00002 0.00000 0.30193 0.00000 0.00001 20 2 F 1S 0.00000 -0.02144 0.00000 0.00001 0.00000 21 2S 0.00000 -0.39334 0.00000 -0.00014 0.00000 22 2PX 0.00000 -0.00001 0.00000 -0.03404 0.00000 23 2PY 0.00000 -0.04071 0.00000 -0.00006 0.00000 24 2PZ 0.00000 0.00000 -0.10912 0.00000 0.00000 25 3S 0.00000 0.93789 0.00000 0.00017 0.00000 26 3PX 0.00000 0.00001 0.00000 0.06397 0.00000 27 3PY 0.00000 0.18338 0.00000 0.00008 0.00000 28 3PZ 0.00000 0.00000 0.18474 0.00000 -0.00001 29 4XX 0.00000 -0.18205 0.00000 0.00033 0.00000 30 4YY 0.00000 -0.39447 0.00000 -0.00014 0.00000 31 4ZZ 0.00000 0.19000 0.00000 -0.00021 0.00000 32 4XY 0.00000 -0.00001 0.00000 0.49743 0.00000 33 4XZ 0.39148 0.00000 0.00003 0.00000 0.00450 34 4YZ -0.00006 0.00000 0.83200 0.00000 0.00001 35 3 F 1S 0.00000 -0.01020 0.00000 -0.00697 0.00000 36 2S 0.00000 -0.13351 0.00000 0.11447 0.00000 37 2PX 0.00000 0.02275 0.00000 -0.06290 0.00000 38 2PY 0.00000 0.03941 0.00000 0.01559 0.00000 39 2PZ 0.01448 0.00000 -0.04638 0.00000 0.06731 40 3S 0.00000 0.33935 0.00000 -0.13077 0.00000 41 3PX 0.00000 -0.09099 0.00000 0.08749 0.00000 42 3PY 0.00000 -0.08454 0.00000 -0.02630 0.00000 43 3PZ -0.01859 0.00000 0.08535 0.00000 -0.09600 44 4XX 0.00000 -0.10481 0.00000 0.05766 0.00000 45 4YY 0.00000 -0.56080 0.00000 -0.28515 0.00000 46 4ZZ 0.00000 0.51059 0.00000 0.23928 0.00000 47 4XY 0.00000 0.21503 0.00000 0.51277 0.00000 48 4XZ 0.04922 0.00000 -0.40087 0.00000 0.69772 49 4YZ 0.65024 0.00000 0.06773 0.00000 -0.05366 50 4 F 1S 0.00000 -0.01021 0.00000 0.00696 0.00000 51 2S 0.00000 -0.13357 0.00000 -0.11439 0.00000 52 2PX 0.00000 -0.02276 0.00000 -0.06286 0.00000 53 2PY 0.00000 0.03941 0.00000 -0.01569 0.00000 54 2PZ -0.01450 0.00000 -0.04637 0.00000 -0.06732 55 3S 0.00000 0.33951 0.00000 0.13072 0.00000 56 3PX 0.00000 0.09103 0.00000 0.08743 0.00000 57 3PY 0.00000 -0.08453 0.00000 0.02643 0.00000 58 3PZ 0.01863 0.00000 0.08535 0.00000 0.09602 59 4XX 0.00000 -0.10482 0.00000 -0.05767 0.00000 60 4YY 0.00000 -0.56085 0.00000 0.28492 0.00000 61 4ZZ 0.00000 0.51058 0.00000 -0.23908 0.00000 62 4XY 0.00000 -0.21512 0.00000 0.51311 0.00000 63 4XZ 0.04947 0.00000 0.40083 0.00000 0.69775 64 4YZ -0.64992 0.00000 0.06786 0.00000 0.05368 56 57 58 59 60 V V V V V Eigenvalues -- 1.94978 1.99853 2.21539 2.32038 2.60815 1 1 Cl 1S -0.00215 0.00000 -0.00001 -0.05165 0.01282 2 2S -0.00335 0.00000 0.00005 0.28911 -0.07616 3 2PX -0.00001 0.00561 0.19284 -0.00004 0.00002 4 2PY 0.01821 -0.00003 -0.00001 -0.12075 -0.10392 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.07572 0.00004 -0.00012 -0.99333 0.29606 7 3PX 0.00008 0.03156 -0.74188 0.00016 -0.00008 8 3PY -0.02560 0.00006 0.00003 0.50598 0.45384 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.13642 -0.00008 -0.00019 -1.07117 0.17677 11 4PX -0.00061 -0.45908 -0.63706 0.00007 -0.00003 12 4PY -0.16536 0.00013 0.00006 0.39363 0.12985 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.05229 0.00009 -0.00003 0.02064 0.69302 15 5YY 0.08384 -0.00012 0.00007 0.09981 -0.88836 16 5ZZ -0.01485 0.00002 0.00015 0.93717 -0.23808 17 5XY -0.00019 -0.01213 0.11382 -0.00004 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.02881 -0.00003 0.00000 -0.00674 0.01333 21 2S -0.17781 0.00023 -0.00013 -0.82172 -0.62929 22 2PX -0.00020 -0.25939 0.02710 -0.00001 0.00001 23 2PY -0.11219 0.00012 -0.00004 -0.27783 -0.27377 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.01047 -0.00012 0.00026 1.58124 0.90933 26 3PX 0.00033 0.41886 0.02816 0.00003 -0.00002 27 3PY 0.10666 -0.00013 0.00010 0.79630 0.71757 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.67421 -0.00063 -0.00002 -0.54204 -0.26545 30 4YY -0.14241 0.00020 0.00000 0.56363 0.63188 31 4ZZ -0.40770 0.00035 -0.00007 -0.36218 -0.41149 32 4XY 0.00028 0.60265 0.07373 0.00004 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.00678 -0.02028 0.00198 -0.01318 0.00186 36 2S 0.15064 -0.10943 -0.78222 -0.41477 0.45666 37 2PX -0.06226 -0.03277 0.30911 0.14823 -0.21211 38 2PY -0.11817 -0.13803 -0.02287 -0.00951 -0.00950 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.20084 0.42709 1.37790 0.85282 -0.73290 41 3PX 0.09853 -0.03373 -0.70112 -0.41956 0.50234 42 3PY 0.17821 0.20379 0.04756 -0.00938 -0.00579 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.08502 -0.11361 0.51169 0.34066 -0.42677 45 4YY -0.22193 -0.31369 -0.43048 -0.38982 0.25636 46 4ZZ 0.16868 0.21571 -0.40390 -0.22589 0.35176 47 4XY -0.47010 -0.46336 -0.03080 -0.02661 0.04519 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S -0.00673 0.02029 -0.00199 -0.01317 0.00186 51 2S 0.15122 0.10913 0.78208 -0.41496 0.45680 52 2PX 0.06231 -0.03290 0.30905 -0.14830 0.21216 53 2PY -0.11792 0.13828 0.02287 -0.00953 -0.00951 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.20234 -0.42671 -1.37759 0.85314 -0.73311 56 3PX -0.09881 -0.03353 -0.70097 0.41975 -0.50249 57 3PY 0.17784 -0.20418 -0.04758 -0.00933 -0.00578 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.08553 0.11344 -0.51154 0.34085 -0.42686 60 4YY -0.22147 0.31413 0.43030 -0.38995 0.25638 61 4ZZ 0.16837 -0.21604 0.40379 -0.22597 0.35184 62 4XY 0.46878 -0.46427 -0.03080 0.02669 -0.04518 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 V V V V Eigenvalues -- 3.64110 3.80984 4.20928 4.30352 1 1 Cl 1S 0.01801 0.01204 0.00000 0.16093 2 2S -0.03669 -0.01203 -0.00001 -0.76008 3 2PX 0.00000 0.00000 -0.02757 -0.00001 4 2PY -0.00262 -0.02622 0.00000 -0.03620 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 0.65868 0.45787 0.00001 5.40409 7 3PX 0.00001 0.00000 0.18525 0.00003 8 3PY 0.01999 0.23306 -0.00001 0.15074 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S -0.92471 -0.87473 -0.00004 0.03233 11 4PX -0.00004 0.00002 1.63440 -0.00001 12 4PY 0.21295 0.61526 0.00001 -0.03839 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5XX -0.41285 -0.06096 -0.00003 -2.61252 15 5YY -0.19834 -0.36574 0.00000 -2.48325 16 5ZZ -0.10299 0.00037 -0.00001 -2.33353 17 5XY 0.00000 0.00000 -0.04497 -0.00001 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.08373 -0.60620 0.00001 0.04341 21 2S -0.16846 -1.55163 0.00007 -0.02471 22 2PX -0.00001 0.00000 -0.03408 0.00000 23 2PY -0.00398 -0.25699 0.00002 -0.04885 24 2PZ 0.00000 0.00000 0.00000 0.00000 25 3S 1.01191 6.99020 -0.00018 -0.35149 26 3PX 0.00004 0.00000 -0.04470 0.00001 27 3PY 0.10272 0.77767 -0.00004 0.15125 28 3PZ 0.00000 0.00000 0.00000 0.00000 29 4XX -0.43813 -2.50479 0.00003 0.07036 30 4YY -0.26423 -2.12432 0.00005 0.39674 31 4ZZ -0.23470 -2.55007 0.00008 0.07610 32 4XY 0.00002 0.00000 0.03484 0.00001 33 4XZ 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.39339 0.05926 0.48529 0.03127 36 2S -0.78725 0.12990 1.46104 -0.07099 37 2PX 0.13215 -0.04313 -0.21839 0.07155 38 2PY 0.00521 -0.03929 0.02324 -0.00474 39 2PZ 0.00000 0.00000 0.00000 0.00000 40 3S 4.10707 -0.53382 -6.12976 -0.17384 41 3PX -0.36170 0.03049 0.72613 -0.15616 42 3PY -0.01672 0.05224 -0.06596 0.01066 43 3PZ 0.00000 0.00000 0.00000 0.00000 44 4XX -1.36994 0.23266 1.79486 0.32636 45 4YY -1.62423 0.17201 2.00211 0.01480 46 4ZZ -1.60376 0.33200 2.00037 0.01266 47 4XY -0.00375 -0.06896 0.02020 -0.01560 48 4XZ 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 50 4 F 1S -0.39336 0.05925 -0.48532 0.03128 51 2S -0.78720 0.12991 -1.46115 -0.07099 52 2PX -0.13215 0.04313 -0.21841 -0.07155 53 2PY 0.00521 -0.03930 -0.02324 -0.00474 54 2PZ 0.00000 0.00000 0.00000 0.00000 55 3S 4.10679 -0.53375 6.13022 -0.17387 56 3PX 0.36169 -0.03052 0.72618 0.15618 57 3PY -0.01672 0.05230 0.06598 0.01066 58 3PZ 0.00000 0.00000 0.00000 0.00000 59 4XX -1.36982 0.23261 -1.79498 0.32640 60 4YY -1.62412 0.17195 -2.00226 0.01481 61 4ZZ -1.60366 0.33198 -2.00052 0.01266 62 4XY 0.00376 0.06901 0.02020 0.01561 63 4XZ 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16260 2 2S -0.62456 2.41180 3 2PX 0.00000 0.00000 2.05234 4 2PY -0.00772 0.03656 0.00000 2.05806 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.16058 6 3S 0.07657 -0.55739 0.00000 -0.07805 0.00000 7 3PX 0.00000 0.00000 -0.16896 0.00000 0.00000 8 3PY 0.02016 -0.09507 0.00000 -0.18259 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.46614 10 4S 0.06122 -0.25544 -0.00001 -0.08473 0.00000 11 4PX 0.00000 0.00000 -0.04545 0.00000 0.00000 12 4PY 0.00896 -0.04105 0.00000 -0.07027 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.20912 14 5XX 0.01689 0.00011 0.00000 0.01053 0.00000 15 5YY 0.02366 -0.03074 0.00000 0.01265 0.00000 16 5ZZ 0.02275 -0.02675 0.00000 -0.00906 0.00000 17 5XY 0.00000 0.00000 0.00411 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00301 20 2 F 1S 0.00225 -0.00938 0.00000 -0.00184 0.00000 21 2S -0.00455 0.02005 0.00000 0.00520 0.00000 22 2PX 0.00000 0.00000 -0.01463 0.00001 0.00000 23 2PY 0.00876 -0.03402 0.00000 0.17516 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.03796 25 3S -0.01283 0.05391 0.00000 -0.02069 0.00000 26 3PX 0.00000 0.00000 -0.00792 0.00001 0.00000 27 3PY 0.00386 -0.01314 0.00000 0.12163 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.03557 29 4XX -0.00001 0.00056 0.00000 -0.00108 0.00000 30 4YY 0.00265 -0.01128 0.00000 0.01964 0.00000 31 4ZZ 0.00029 -0.00080 0.00000 -0.00239 0.00000 32 4XY 0.00000 0.00000 -0.00500 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00790 35 3 F 1S 0.00313 -0.01353 -0.00012 -0.00253 0.00000 36 2S -0.00517 0.02312 0.00001 0.00410 0.00000 37 2PX 0.00363 -0.02168 0.13564 -0.04972 0.00000 38 2PY -0.00690 0.03252 -0.01096 -0.02616 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.03726 40 3S -0.01897 0.08199 0.02295 0.01699 0.00000 41 3PX 0.00600 -0.03145 0.09646 -0.04101 0.00000 42 3PY -0.00540 0.02543 -0.00741 -0.01498 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.03507 44 4XX 0.00256 -0.01052 -0.01593 0.00214 0.00000 45 4YY 0.00085 -0.00331 0.00158 -0.00139 0.00000 46 4ZZ 0.00093 -0.00369 0.00175 -0.00091 0.00000 47 4XY -0.00017 0.00075 0.00086 0.00396 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00573 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00044 50 4 F 1S 0.00313 -0.01353 0.00012 -0.00253 0.00000 51 2S -0.00517 0.02312 -0.00001 0.00410 0.00000 52 2PX -0.00363 0.02167 0.13565 0.04972 0.00000 53 2PY -0.00690 0.03251 0.01097 -0.02615 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.03726 55 3S -0.01897 0.08199 -0.02295 0.01699 0.00000 56 3PX -0.00600 0.03145 0.09646 0.04101 0.00000 57 3PY -0.00540 0.02543 0.00741 -0.01498 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.03507 59 4XX 0.00256 -0.01052 0.01593 0.00214 0.00000 60 4YY 0.00085 -0.00331 -0.00158 -0.00139 0.00000 61 4ZZ 0.00093 -0.00369 -0.00175 -0.00091 0.00000 62 4XY 0.00017 -0.00075 0.00086 -0.00396 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00573 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00044 6 7 8 9 10 6 3S 1.54291 7 3PX 0.00001 0.58728 8 3PY 0.20210 0.00000 0.61821 9 3PZ 0.00000 0.00000 0.00000 1.39018 10 4S 0.51371 0.00001 0.21057 0.00000 0.23958 11 4PX 0.00000 0.08397 -0.00001 0.00000 0.00000 12 4PY 0.09110 0.00000 0.14762 0.00000 0.05793 13 4PZ 0.00000 0.00000 0.00000 0.52195 0.00000 14 5XX -0.06797 0.00000 -0.02485 0.00000 -0.05223 15 5YY 0.00157 0.00000 -0.04369 0.00000 0.00216 16 5ZZ -0.01383 0.00000 0.02894 0.00000 0.01283 17 5XY 0.00000 -0.01546 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.01076 0.00000 20 2 F 1S 0.02864 0.00000 -0.00559 0.00000 0.01235 21 2S -0.06574 0.00000 0.00229 0.00000 -0.03202 22 2PX 0.00000 0.02756 -0.00002 0.00000 0.00000 23 2PY 0.08024 0.00000 -0.45065 0.00000 -0.06764 24 2PZ 0.00000 0.00000 0.00000 -0.11987 0.00000 25 3S -0.13441 0.00000 0.08796 0.00000 -0.03986 26 3PX 0.00000 0.01462 -0.00002 0.00000 0.00000 27 3PY 0.02560 0.00000 -0.29067 0.00000 -0.05444 28 3PZ 0.00000 0.00000 0.00000 -0.10707 0.00000 29 4XX -0.00172 0.00000 -0.00287 0.00000 -0.00109 30 4YY 0.01799 0.00000 -0.03911 0.00000 -0.00374 31 4ZZ 0.00139 0.00000 0.00046 0.00000 0.00049 32 4XY 0.00000 0.00924 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 0.01756 0.00000 35 3 F 1S 0.03656 0.00815 0.00632 0.00000 0.01715 36 2S -0.06929 -0.01384 -0.01049 0.00000 -0.03398 37 2PX 0.05340 -0.35249 0.13472 0.00000 0.13881 38 2PY -0.07381 0.02268 0.05875 0.00000 -0.08038 39 2PZ 0.00000 0.00000 0.00000 -0.11956 0.00000 40 3S -0.19362 -0.08004 -0.04226 0.00000 -0.08406 41 3PX 0.07915 -0.23410 0.11010 0.00000 0.11826 42 3PY -0.05803 0.01479 0.03394 0.00000 -0.06061 43 3PZ 0.00000 0.00000 0.00000 -0.10620 0.00000 44 4XX 0.01624 0.03066 -0.00555 0.00000 -0.00153 45 4YY 0.00713 -0.00049 0.00320 0.00000 0.00359 46 4ZZ 0.00806 -0.00082 0.00255 0.00000 0.00409 47 4XY -0.00126 -0.00149 -0.00765 0.00000 -0.00003 48 4XZ 0.00000 0.00000 0.00000 -0.01281 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00115 0.00000 50 4 F 1S 0.03656 -0.00815 0.00632 0.00000 0.01715 51 2S -0.06929 0.01384 -0.01049 0.00000 -0.03398 52 2PX -0.05338 -0.35250 -0.13472 0.00000 -0.13881 53 2PY -0.07381 -0.02270 0.05874 0.00000 -0.08037 54 2PZ 0.00000 0.00000 0.00000 -0.11956 0.00000 55 3S -0.19364 0.08004 -0.04227 0.00000 -0.08407 56 3PX -0.07914 -0.23410 -0.11009 0.00000 -0.11826 57 3PY -0.05803 -0.01481 0.03393 0.00000 -0.06061 58 3PZ 0.00000 0.00000 0.00000 -0.10621 0.00000 59 4XX 0.01624 -0.03067 -0.00555 0.00000 -0.00153 60 4YY 0.00713 0.00049 0.00320 0.00000 0.00359 61 4ZZ 0.00806 0.00082 0.00255 0.00000 0.00409 62 4XY 0.00126 -0.00149 0.00765 0.00000 0.00003 63 4XZ 0.00000 0.00000 0.00000 0.01281 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00116 0.00000 11 12 13 14 15 11 4PX 0.02402 12 4PY 0.00000 0.06633 13 4PZ 0.00000 0.00000 0.19875 14 5XX 0.00000 -0.02040 0.00000 0.03720 15 5YY 0.00000 0.00366 0.00000 -0.01763 0.01662 16 5ZZ 0.00000 0.00534 0.00000 -0.00782 0.00175 17 5XY 0.00213 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00438 0.00000 0.00000 20 2 F 1S 0.00000 -0.01282 0.00000 0.00463 -0.00796 21 2S 0.00000 0.02963 0.00000 -0.01036 0.02222 22 2PX 0.06206 -0.00001 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.03660 0.00000 -0.04533 0.07551 24 2PZ 0.00000 0.00000 -0.04260 0.00000 0.00000 25 3S 0.00000 0.05457 0.00000 -0.00727 0.01556 26 3PX 0.03734 -0.00001 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01669 0.00000 -0.03025 0.05144 28 3PZ 0.00000 0.00000 -0.03860 0.00000 0.00000 29 4XX 0.00000 -0.00247 0.00000 0.00110 -0.00062 30 4YY 0.00000 -0.00223 0.00000 -0.00390 0.00715 31 4ZZ 0.00000 0.00060 0.00000 -0.00035 0.00029 32 4XY 0.00202 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 0.00669 0.00000 0.00000 35 3 F 1S 0.00555 0.00150 0.00000 -0.00964 0.00417 36 2S -0.01508 -0.00384 0.00000 0.02362 -0.00915 37 2PX -0.04269 0.07492 0.00000 -0.11527 0.05334 38 2PY 0.06333 0.10455 0.00000 0.01256 0.01164 39 2PZ 0.00000 0.00000 -0.01358 0.00000 0.00000 40 3S -0.03217 -0.00872 0.00000 0.03043 -0.00730 41 3PX -0.02556 0.05754 0.00000 -0.08748 0.03892 42 3PY 0.04492 0.07106 0.00000 0.01007 0.00812 43 3PZ 0.00000 0.00000 -0.01774 0.00000 0.00000 44 4XX 0.00376 -0.00406 0.00000 0.00681 -0.00361 45 4YY 0.00104 0.00100 0.00000 -0.00093 0.00014 46 4ZZ 0.00038 0.00028 0.00000 -0.00097 0.00005 47 4XY -0.00198 -0.00431 0.00000 -0.00030 0.00022 48 4XZ 0.00000 0.00000 -0.00568 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00047 0.00000 0.00000 50 4 F 1S -0.00555 0.00150 0.00000 -0.00964 0.00417 51 2S 0.01508 -0.00384 0.00000 0.02362 -0.00915 52 2PX -0.04267 -0.07492 0.00000 0.11527 -0.05334 53 2PY -0.06334 0.10453 0.00000 0.01257 0.01163 54 2PZ 0.00000 0.00000 -0.01359 0.00000 0.00000 55 3S 0.03218 -0.00872 0.00000 0.03043 -0.00730 56 3PX -0.02554 -0.05754 0.00000 0.08748 -0.03893 57 3PY -0.04493 0.07104 0.00000 0.01007 0.00811 58 3PZ 0.00000 0.00000 -0.01775 0.00000 0.00000 59 4XX -0.00376 -0.00406 0.00000 0.00681 -0.00361 60 4YY -0.00104 0.00100 0.00000 -0.00093 0.00014 61 4ZZ -0.00038 0.00028 0.00000 -0.00097 0.00005 62 4XY -0.00199 0.00431 0.00000 0.00030 -0.00022 63 4XZ 0.00000 0.00000 0.00568 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00047 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00496 17 5XY 0.00000 0.01138 18 5XZ 0.00000 0.00000 0.00762 19 5YZ 0.00000 0.00000 0.00000 0.00466 20 2 F 1S 0.00333 0.00000 0.00000 0.00000 2.08776 21 2S -0.00677 0.00000 0.00000 0.00000 -0.21842 22 2PX 0.00000 -0.05361 0.00000 0.00000 0.00000 23 2PY -0.01716 0.00000 0.00000 0.00000 0.02777 24 2PZ 0.00000 0.00000 0.00000 -0.06336 0.00000 25 3S -0.00358 0.00000 0.00000 0.00000 -0.23671 26 3PX 0.00000 -0.04095 0.00000 0.00000 0.00000 27 3PY -0.01133 0.00000 0.00000 0.00000 0.01145 28 3PZ 0.00000 0.00000 0.00000 -0.04399 0.00000 29 4XX -0.00020 0.00000 0.00000 0.00000 -0.01777 30 4YY -0.00219 0.00000 0.00000 0.00000 -0.02645 31 4ZZ -0.00003 0.00000 0.00000 0.00000 -0.01807 32 4XY 0.00000 -0.00365 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00055 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00257 0.00000 35 3 F 1S 0.00385 0.00011 0.00000 0.00000 0.00013 36 2S -0.00762 0.00177 0.00000 0.00000 0.00109 37 2PX 0.03222 0.00780 0.00000 0.00000 -0.00623 38 2PY -0.01334 0.05398 0.00000 0.00000 -0.01415 39 2PZ 0.00000 0.00000 0.05729 -0.00085 0.00000 40 3S -0.00894 -0.00332 0.00000 0.00000 -0.00438 41 3PX 0.02413 0.00620 0.00000 0.00000 -0.00348 42 3PY -0.00980 0.04102 0.00000 0.00000 -0.00890 43 3PZ 0.00000 0.00000 0.04231 -0.00052 0.00000 44 4XX -0.00220 0.00018 0.00000 0.00000 0.00142 45 4YY 0.00020 0.00088 0.00000 0.00000 -0.00010 46 4ZZ 0.00027 0.00102 0.00000 0.00000 0.00059 47 4XY 0.00017 -0.00265 0.00000 0.00000 0.00027 48 4XZ 0.00000 0.00000 -0.00218 0.00015 0.00000 49 4YZ 0.00000 0.00000 0.00011 0.00023 0.00000 50 4 F 1S 0.00385 -0.00011 0.00000 0.00000 0.00013 51 2S -0.00762 -0.00177 0.00000 0.00000 0.00109 52 2PX -0.03222 0.00780 0.00000 0.00000 0.00623 53 2PY -0.01334 -0.05399 0.00000 0.00000 -0.01415 54 2PZ 0.00000 0.00000 -0.05729 -0.00086 0.00000 55 3S -0.00894 0.00332 0.00000 0.00000 -0.00438 56 3PX -0.02413 0.00620 0.00000 0.00000 0.00349 57 3PY -0.00980 -0.04102 0.00000 0.00000 -0.00890 58 3PZ 0.00000 0.00000 -0.04232 -0.00052 0.00000 59 4XX -0.00220 -0.00018 0.00000 0.00000 0.00142 60 4YY 0.00020 -0.00088 0.00000 0.00000 -0.00010 61 4ZZ 0.00027 -0.00102 0.00000 0.00000 0.00059 62 4XY -0.00017 -0.00265 0.00000 0.00000 -0.00027 63 4XZ 0.00000 0.00000 -0.00218 -0.00015 0.00000 64 4YZ 0.00000 0.00000 -0.00011 0.00023 0.00000 21 22 23 24 25 21 2S 0.57389 22 2PX 0.00000 0.90465 23 2PY -0.04908 -0.00002 0.55415 24 2PZ 0.00000 0.00000 0.00000 0.91611 25 3S 0.59315 -0.00001 -0.11746 0.00000 0.63392 26 3PX 0.00000 0.61731 -0.00001 0.00000 -0.00001 27 3PY -0.01924 -0.00002 0.36890 0.00000 -0.05941 28 3PZ 0.00000 0.00000 0.00000 0.64069 0.00000 29 4XX 0.00396 0.00000 -0.00335 0.00000 0.00337 30 4YY 0.02338 0.00000 0.04525 0.00000 0.01744 31 4ZZ 0.00460 0.00000 -0.00008 0.00000 0.00479 32 4XY 0.00000 0.03325 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 0.03282 0.00000 35 3 F 1S 0.00102 0.00962 0.00185 0.00000 -0.00449 36 2S -0.00443 -0.02801 -0.00819 0.00000 0.00538 37 2PX 0.01527 0.07209 0.09150 0.00000 0.02475 38 2PY 0.03262 0.05670 0.11046 0.00000 0.07955 39 2PZ 0.00000 0.00000 0.00000 -0.00184 0.00000 40 3S 0.00747 -0.03210 0.00755 0.00000 0.02283 41 3PX 0.00888 0.06177 0.06307 0.00000 0.01437 42 3PY 0.02125 0.02024 0.08094 0.00000 0.05342 43 3PZ 0.00000 0.00000 0.00000 0.00174 0.00000 44 4XX -0.00328 -0.00958 -0.00575 0.00000 -0.00475 45 4YY 0.00008 0.00266 -0.00073 0.00000 0.00006 46 4ZZ -0.00104 -0.00362 -0.00106 0.00000 -0.00145 47 4XY -0.00095 0.00696 0.00156 0.00000 -0.00302 48 4XZ 0.00000 0.00000 0.00000 0.00132 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00351 0.00000 50 4 F 1S 0.00102 -0.00962 0.00185 0.00000 -0.00449 51 2S -0.00443 0.02802 -0.00820 0.00000 0.00537 52 2PX -0.01527 0.07208 -0.09151 0.00000 -0.02476 53 2PY 0.03263 -0.05670 0.11046 0.00000 0.07953 54 2PZ 0.00000 0.00000 0.00000 -0.00185 0.00000 55 3S 0.00747 0.03210 0.00754 0.00000 0.02283 56 3PX -0.00889 0.06177 -0.06308 0.00000 -0.01438 57 3PY 0.02126 -0.02023 0.08094 0.00000 0.05341 58 3PZ 0.00000 0.00000 0.00000 0.00174 0.00000 59 4XX -0.00328 0.00958 -0.00575 0.00000 -0.00475 60 4YY 0.00009 -0.00266 -0.00073 0.00000 0.00006 61 4ZZ -0.00104 0.00362 -0.00106 0.00000 -0.00145 62 4XY 0.00095 0.00696 -0.00156 0.00000 0.00302 63 4XZ 0.00000 0.00000 0.00000 -0.00132 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00352 0.00000 26 27 28 29 30 26 3PX 0.42380 27 3PY -0.00001 0.24797 28 3PZ 0.00000 0.00000 0.44847 29 4XX 0.00000 -0.00258 0.00000 0.00032 30 4YY 0.00000 0.03039 0.00000 0.00011 0.00539 31 4ZZ 0.00000 0.00006 0.00000 0.00015 0.00038 32 4XY 0.02347 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 0.02258 0.00000 0.00000 35 3 F 1S 0.00555 0.00007 0.00000 -0.00020 0.00121 36 2S -0.01818 -0.00379 0.00000 0.00053 -0.00276 37 2PX 0.04971 0.06545 0.00000 -0.00398 0.00468 38 2PY 0.00579 0.09953 0.00000 -0.00637 0.00903 39 2PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 40 3S -0.01654 0.01013 0.00000 0.00042 -0.00208 41 3PX 0.04145 0.04439 0.00000 -0.00293 0.00334 42 3PY -0.01039 0.07203 0.00000 -0.00443 0.00654 43 3PZ 0.00000 0.00000 0.00239 0.00000 0.00000 44 4XX -0.00693 -0.00463 0.00000 0.00027 -0.00027 45 4YY 0.00124 -0.00059 0.00000 -0.00002 -0.00003 46 4ZZ -0.00290 -0.00099 0.00000 0.00001 -0.00009 47 4XY 0.00605 0.00026 0.00000 0.00020 0.00013 48 4XZ 0.00000 0.00000 0.00116 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00247 0.00000 0.00000 50 4 F 1S -0.00555 0.00007 0.00000 -0.00020 0.00121 51 2S 0.01819 -0.00380 0.00000 0.00053 -0.00276 52 2PX 0.04971 -0.06546 0.00000 0.00398 -0.00468 53 2PY -0.00578 0.09953 0.00000 -0.00637 0.00903 54 2PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 55 3S 0.01654 0.01012 0.00000 0.00042 -0.00208 56 3PX 0.04145 -0.04440 0.00000 0.00293 -0.00334 57 3PY 0.01039 0.07203 0.00000 -0.00442 0.00654 58 3PZ 0.00000 0.00000 0.00239 0.00000 0.00000 59 4XX 0.00693 -0.00463 0.00000 0.00027 -0.00027 60 4YY -0.00124 -0.00059 0.00000 -0.00002 -0.00003 61 4ZZ 0.00291 -0.00099 0.00000 0.00001 -0.00009 62 4XY 0.00605 -0.00026 0.00000 -0.00020 -0.00013 63 4XZ 0.00000 0.00000 -0.00116 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00247 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00018 32 4XY 0.00000 0.00162 33 4XZ 0.00000 0.00000 0.00004 34 4YZ 0.00000 0.00000 0.00000 0.00153 35 3 F 1S 0.00068 0.00037 0.00000 0.00000 2.08745 36 2S -0.00104 -0.00163 0.00000 0.00000 -0.21361 37 2PX 0.00057 -0.00312 0.00000 0.00000 -0.02047 38 2PY 0.00073 -0.00852 0.00000 0.00000 0.00145 39 2PZ 0.00000 0.00000 0.00411 -0.00235 0.00000 40 3S -0.00112 -0.00144 0.00000 0.00000 -0.24078 41 3PX 0.00046 -0.00191 0.00000 0.00000 -0.00806 42 3PY 0.00048 -0.00708 0.00000 0.00000 0.00040 43 3PZ 0.00000 0.00000 0.00304 -0.00189 0.00000 44 4XX -0.00007 0.00001 0.00000 0.00000 -0.02417 45 4YY 0.00000 -0.00011 0.00000 0.00000 -0.01764 46 4ZZ -0.00001 -0.00029 0.00000 0.00000 -0.01708 47 4XY -0.00003 0.00066 0.00000 0.00000 -0.00003 48 4XZ 0.00000 0.00000 -0.00016 -0.00014 0.00000 49 4YZ 0.00000 0.00000 0.00001 -0.00012 0.00000 50 4 F 1S 0.00068 -0.00037 0.00000 0.00000 0.00067 51 2S -0.00104 0.00163 0.00000 0.00000 0.00000 52 2PX -0.00056 -0.00312 0.00000 0.00000 -0.01542 53 2PY 0.00073 0.00852 0.00000 0.00000 -0.00657 54 2PZ 0.00000 0.00000 -0.00411 -0.00235 0.00000 55 3S -0.00112 0.00144 0.00000 0.00000 -0.00339 56 3PX -0.00046 -0.00191 0.00000 0.00000 -0.01187 57 3PY 0.00048 0.00708 0.00000 0.00000 -0.00452 58 3PZ 0.00000 0.00000 -0.00304 -0.00189 0.00000 59 4XX -0.00007 -0.00001 0.00000 0.00000 -0.00021 60 4YY 0.00000 0.00011 0.00000 0.00000 0.00066 61 4ZZ -0.00001 0.00029 0.00000 0.00000 0.00079 62 4XY 0.00003 0.00066 0.00000 0.00000 -0.00006 63 4XZ 0.00000 0.00000 -0.00016 0.00014 0.00000 64 4YZ 0.00000 0.00000 -0.00001 -0.00012 0.00000 36 37 38 39 40 36 2S 0.55163 37 2PX 0.04009 0.63629 38 2PY 0.00326 -0.01147 0.84668 39 2PZ 0.00000 0.00000 0.00000 0.88668 40 3S 0.59248 0.07097 -0.02138 0.00000 0.66095 41 3PX 0.01549 0.45777 -0.00272 0.00000 0.02956 42 3PY 0.00416 -0.01256 0.60685 0.00000 -0.01400 43 3PZ 0.00000 0.00000 0.00000 0.64258 0.00000 44 4XX 0.01743 -0.04175 0.00097 0.00000 0.01357 45 4YY 0.00305 0.00448 0.00638 0.00000 0.00180 46 4ZZ 0.00184 0.00367 0.00186 0.00000 0.00056 47 4XY -0.00037 0.00086 -0.02855 0.00000 0.00138 48 4XZ 0.00000 0.00000 0.00000 -0.02744 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00132 0.00000 50 4 F 1S 0.00000 0.01542 -0.00657 0.00000 -0.00339 51 2S 0.00182 -0.03304 -0.00442 0.00000 0.00152 52 2PX 0.03305 -0.18395 0.05129 0.00000 0.07936 53 2PY -0.00441 -0.05130 -0.01149 0.00000 0.07632 54 2PZ 0.00000 0.00000 0.00000 0.02518 0.00000 55 3S 0.00153 -0.07938 0.07632 0.00000 -0.00073 56 3PX 0.02398 -0.15360 0.05757 0.00000 0.05740 57 3PY -0.00412 -0.04007 -0.02175 0.00000 0.05469 58 3PZ 0.00000 0.00000 0.00000 0.00630 0.00000 59 4XX 0.00142 -0.00479 -0.00557 0.00000 0.00387 60 4YY -0.00013 0.00192 -0.00905 0.00000 0.00002 61 4ZZ -0.00037 0.00233 -0.00929 0.00000 -0.00066 62 4XY -0.00062 0.00009 -0.00414 0.00000 0.00187 63 4XZ 0.00000 0.00000 0.00000 -0.00540 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00000 41 42 43 44 45 41 3PX 0.33205 42 3PY -0.00530 0.43580 43 3PZ 0.00000 0.00000 0.46617 44 4XX -0.02952 0.00116 0.00000 0.00419 45 4YY 0.00365 0.00461 0.00000 0.00016 0.00036 46 4ZZ 0.00302 0.00152 0.00000 0.00020 0.00031 47 4XY 0.00024 -0.02067 0.00000 -0.00023 -0.00027 48 4XZ 0.00000 0.00000 -0.01973 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00093 0.00000 0.00000 50 4 F 1S 0.01187 -0.00452 0.00000 -0.00021 0.00066 51 2S -0.02398 -0.00412 0.00000 0.00142 -0.00013 52 2PX -0.15360 0.04006 0.00000 0.00480 -0.00192 53 2PY -0.05758 -0.02175 0.00000 -0.00557 -0.00905 54 2PZ 0.00000 0.00000 0.00630 0.00000 0.00000 55 3S -0.05741 0.05469 0.00000 0.00387 0.00003 56 3PX -0.12610 0.04379 0.00000 0.00450 -0.00143 57 3PY -0.04380 -0.02567 0.00000 -0.00401 -0.00663 58 3PZ 0.00000 0.00000 -0.00377 0.00000 0.00000 59 4XX -0.00450 -0.00401 0.00000 -0.00004 -0.00006 60 4YY 0.00144 -0.00663 0.00000 -0.00006 -0.00009 61 4ZZ 0.00189 -0.00686 0.00000 -0.00008 -0.00004 62 4XY -0.00044 -0.00371 0.00000 -0.00033 -0.00028 63 4XZ 0.00000 0.00000 -0.00453 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00023 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00033 47 4XY -0.00018 0.00114 48 4XZ 0.00000 0.00000 0.00107 49 4YZ 0.00000 0.00000 -0.00006 0.00002 50 4 F 1S 0.00079 0.00006 0.00000 0.00000 2.08745 51 2S -0.00037 0.00062 0.00000 0.00000 -0.21361 52 2PX -0.00232 0.00009 0.00000 0.00000 0.02047 53 2PY -0.00929 0.00414 0.00000 0.00000 0.00145 54 2PZ 0.00000 0.00000 0.00540 -0.00026 0.00000 55 3S -0.00066 -0.00187 0.00000 0.00000 -0.24078 56 3PX -0.00189 -0.00044 0.00000 0.00000 0.00806 57 3PY -0.00686 0.00371 0.00000 0.00000 0.00040 58 3PZ 0.00000 0.00000 0.00453 -0.00023 0.00000 59 4XX -0.00008 0.00033 0.00000 0.00000 -0.02417 60 4YY -0.00004 0.00028 0.00000 0.00000 -0.01764 61 4ZZ -0.00002 0.00033 0.00000 0.00000 -0.01708 62 4XY -0.00033 0.00030 0.00000 0.00000 0.00003 63 4XZ 0.00000 0.00000 0.00018 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 52 53 54 55 51 2S 0.55163 52 2PX -0.04009 0.63629 53 2PY 0.00326 0.01145 0.84669 54 2PZ 0.00000 0.00000 0.00000 0.88668 55 3S 0.59248 -0.07097 -0.02139 0.00000 0.66095 56 3PX -0.01549 0.45777 0.00271 0.00000 -0.02956 57 3PY 0.00416 0.01255 0.60685 0.00000 -0.01400 58 3PZ 0.00000 0.00000 0.00000 0.64258 0.00000 59 4XX 0.01743 0.04175 0.00097 0.00000 0.01357 60 4YY 0.00305 -0.00448 0.00638 0.00000 0.00180 61 4ZZ 0.00184 -0.00367 0.00186 0.00000 0.00056 62 4XY 0.00038 0.00086 0.02856 0.00000 -0.00138 63 4XZ 0.00000 0.00000 0.00000 0.02745 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00132 0.00000 56 57 58 59 60 56 3PX 0.33205 57 3PY 0.00529 0.43580 58 3PZ 0.00000 0.00000 0.46617 59 4XX 0.02952 0.00116 0.00000 0.00419 60 4YY -0.00365 0.00461 0.00000 0.00016 0.00036 61 4ZZ -0.00302 0.00152 0.00000 0.00020 0.00031 62 4XY 0.00024 0.02067 0.00000 0.00023 0.00027 63 4XZ 0.00000 0.00000 0.01973 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00094 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00033 62 4XY 0.00018 0.00114 63 4XZ 0.00000 0.00000 0.00108 64 4YZ 0.00000 0.00000 0.00006 0.00002 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16260 2 2S -0.16688 2.41180 3 2PX 0.00000 0.00000 2.05234 4 2PY 0.00000 0.00000 0.00000 2.05806 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.16058 6 3S 0.00086 -0.18718 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.05499 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.05942 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15170 10 4S 0.00209 -0.06530 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00324 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00502 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01493 14 5XX 0.00004 0.00002 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00471 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00410 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00002 0.00000 -0.00015 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00003 0.00111 0.00000 0.00032 0.00000 26 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 27 3PY 0.00003 -0.00090 0.00000 -0.00536 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 -0.00020 0.00000 -0.00042 0.00000 31 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 -0.00006 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00003 0.00126 0.00028 -0.00001 0.00000 41 3PX -0.00004 0.00167 -0.00350 -0.00009 0.00000 42 3PY 0.00000 0.00007 -0.00002 -0.00009 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 44 4XX 0.00000 -0.00011 -0.00022 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 -0.00006 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00003 0.00126 0.00028 -0.00001 0.00000 56 3PX -0.00004 0.00167 -0.00350 -0.00009 0.00000 57 3PY 0.00000 0.00007 -0.00002 -0.00009 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 59 4XX 0.00000 -0.00011 -0.00022 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.54291 7 3PX 0.00000 0.58728 8 3PY 0.00000 0.00000 0.61821 9 3PZ 0.00000 0.00000 0.00000 1.39018 10 4S 0.42426 0.00000 0.00000 0.00000 0.23958 11 4PX 0.00000 0.05243 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09216 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.32586 0.00000 14 5XX -0.04934 0.00000 0.00000 0.00000 -0.03179 15 5YY 0.00114 0.00000 0.00000 0.00000 0.00131 16 5ZZ -0.01004 0.00000 0.00000 0.00000 0.00781 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00011 0.00000 0.00006 0.00000 0.00028 21 2S -0.00263 0.00000 -0.00020 0.00000 -0.00436 22 2PX 0.00000 0.00049 0.00000 0.00000 0.00000 23 2PY 0.00402 0.00000 0.04437 0.00000 -0.00485 24 2PZ 0.00000 0.00000 0.00000 -0.00214 0.00000 25 3S -0.02133 0.00000 -0.02090 0.00000 -0.01266 26 3PX 0.00000 0.00186 0.00000 0.00000 0.00000 27 3PY 0.00809 0.00000 0.10903 0.00000 -0.01839 28 3PZ 0.00000 0.00000 0.00000 -0.01362 0.00000 29 4XX -0.00009 0.00000 0.00028 0.00000 -0.00020 30 4YY 0.00349 0.00000 0.01207 0.00000 -0.00097 31 4ZZ 0.00007 0.00000 -0.00005 0.00000 0.00009 32 4XY 0.00000 0.00089 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 0.00169 0.00000 35 3 F 1S 0.00010 0.00006 0.00000 0.00000 0.00034 36 2S -0.00206 -0.00095 0.00004 0.00000 -0.00410 37 2PX -0.00206 0.02797 0.00062 0.00000 -0.00921 38 2PY -0.00014 0.00010 0.00075 0.00000 -0.00027 39 2PZ 0.00000 0.00000 0.00000 -0.00156 0.00000 40 3S -0.02571 -0.01646 0.00043 0.00000 -0.02427 41 3PX -0.02192 0.08145 0.00250 0.00000 -0.03798 42 3PY -0.00080 0.00034 0.00354 0.00000 -0.00097 43 3PZ 0.00000 0.00000 0.00000 -0.01119 0.00000 44 4XX 0.00261 0.00818 0.00010 0.00000 -0.00037 45 4YY 0.00028 -0.00004 0.00000 0.00000 0.00059 46 4ZZ 0.00032 -0.00006 -0.00001 0.00000 0.00067 47 4XY 0.00001 0.00003 0.00058 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00098 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00010 0.00006 0.00000 0.00000 0.00034 51 2S -0.00206 -0.00094 0.00004 0.00000 -0.00411 52 2PX -0.00206 0.02797 0.00062 0.00000 -0.00921 53 2PY -0.00014 0.00010 0.00075 0.00000 -0.00027 54 2PZ 0.00000 0.00000 0.00000 -0.00156 0.00000 55 3S -0.02572 -0.01646 0.00044 0.00000 -0.02427 56 3PX -0.02192 0.08145 0.00250 0.00000 -0.03798 57 3PY -0.00080 0.00034 0.00353 0.00000 -0.00097 58 3PZ 0.00000 0.00000 0.00000 -0.01119 0.00000 59 4XX 0.00261 0.00818 0.00010 0.00000 -0.00037 60 4YY 0.00028 -0.00004 0.00000 0.00000 0.00059 61 4ZZ 0.00032 -0.00006 -0.00001 0.00000 0.00067 62 4XY 0.00001 0.00003 0.00058 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00098 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.02402 12 4PY 0.00000 0.06633 13 4PZ 0.00000 0.00000 0.19875 14 5XX 0.00000 0.00000 0.00000 0.03720 15 5YY 0.00000 0.00000 0.00000 -0.00588 0.01662 16 5ZZ 0.00000 0.00000 0.00000 -0.00261 0.00058 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00067 0.00000 0.00000 -0.00004 21 2S 0.00000 -0.00855 0.00000 -0.00004 0.00155 22 2PX 0.00377 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00341 0.00000 -0.00031 0.00773 24 2PZ 0.00000 0.00000 -0.00259 0.00000 0.00000 25 3S 0.00000 -0.02921 0.00000 -0.00048 0.00338 26 3PX 0.01070 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00472 0.00000 -0.00510 0.01995 28 3PZ 0.00000 0.00000 -0.01107 0.00000 0.00000 29 4XX 0.00000 0.00090 0.00000 0.00003 -0.00004 30 4YY 0.00000 0.00087 0.00000 -0.00024 0.00246 31 4ZZ 0.00000 -0.00022 0.00000 0.00000 0.00002 32 4XY 0.00023 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 0.00076 0.00000 0.00000 35 3 F 1S 0.00027 0.00000 0.00000 -0.00003 0.00000 36 2S -0.00404 0.00005 0.00000 0.00115 -0.00002 37 2PX 0.00406 0.00056 0.00000 0.00865 -0.00025 38 2PY 0.00047 0.00559 0.00000 0.00006 -0.00001 39 2PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 40 3S -0.01637 0.00022 0.00000 0.00561 -0.00039 41 3PX 0.00781 0.00163 0.00000 0.03087 -0.00551 42 3PY 0.00127 0.01842 0.00000 0.00025 0.00000 43 3PZ 0.00000 0.00000 -0.00462 0.00000 0.00000 44 4XX 0.00142 0.00010 0.00000 0.00198 -0.00017 45 4YY 0.00035 -0.00001 0.00000 -0.00005 0.00000 46 4ZZ 0.00013 0.00000 0.00000 -0.00005 0.00000 47 4XY 0.00002 0.00045 0.00000 0.00001 0.00000 48 4XZ 0.00000 0.00000 0.00060 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00027 0.00000 0.00000 -0.00003 0.00000 51 2S -0.00404 0.00005 0.00000 0.00115 -0.00002 52 2PX 0.00406 0.00056 0.00000 0.00865 -0.00025 53 2PY 0.00047 0.00559 0.00000 0.00006 -0.00001 54 2PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 55 3S -0.01638 0.00022 0.00000 0.00561 -0.00039 56 3PX 0.00780 0.00163 0.00000 0.03087 -0.00551 57 3PY 0.00127 0.01841 0.00000 0.00025 0.00000 58 3PZ 0.00000 0.00000 -0.00463 0.00000 0.00000 59 4XX 0.00142 0.00010 0.00000 0.00198 -0.00017 60 4YY 0.00035 -0.00001 0.00000 -0.00005 0.00000 61 4ZZ 0.00013 0.00000 0.00000 -0.00005 0.00000 62 4XY 0.00002 0.00045 0.00000 0.00001 0.00000 63 4XZ 0.00000 0.00000 0.00060 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00496 17 5XY 0.00000 0.01138 18 5XZ 0.00000 0.00000 0.00762 19 5YZ 0.00000 0.00000 0.00000 0.00466 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.08776 21 2S -0.00003 0.00000 0.00000 0.00000 -0.05336 22 2PX 0.00000 0.00118 0.00000 0.00000 0.00000 23 2PY -0.00012 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00139 0.00000 25 3S -0.00024 0.00000 0.00000 0.00000 -0.04063 26 3PX 0.00000 0.00571 0.00000 0.00000 0.00000 27 3PY -0.00191 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00614 0.00000 29 4XX 0.00000 0.00000 0.00000 0.00000 -0.00041 30 4YY -0.00014 0.00000 0.00000 0.00000 -0.00061 31 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 32 4XY 0.00000 0.00055 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00039 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S -0.00002 -0.00001 0.00000 0.00000 0.00000 37 2PX -0.00015 0.00005 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00076 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00083 0.00000 0.00000 40 3S -0.00048 0.00004 0.00000 0.00000 0.00000 41 3PX -0.00339 0.00015 0.00000 0.00000 0.00000 42 3PY -0.00007 0.00471 0.00000 0.00000 0.00001 43 3PZ 0.00000 0.00000 0.00492 0.00000 0.00000 44 4XX -0.00010 -0.00001 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00030 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00025 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00002 -0.00001 0.00000 0.00000 0.00000 52 2PX -0.00015 0.00005 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00076 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00083 0.00000 0.00000 55 3S -0.00048 0.00004 0.00000 0.00000 0.00000 56 3PX -0.00339 0.00015 0.00000 0.00000 0.00000 57 3PY -0.00007 0.00471 0.00000 0.00000 0.00001 58 3PZ 0.00000 0.00000 0.00492 0.00000 0.00000 59 4XX -0.00010 -0.00001 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00030 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00025 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.57389 22 2PX 0.00000 0.90465 23 2PY 0.00000 0.00000 0.55415 24 2PZ 0.00000 0.00000 0.00000 0.91611 25 3S 0.45288 0.00000 0.00000 0.00000 0.63392 26 3PX 0.00000 0.30836 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.18427 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.32004 0.00000 29 4XX 0.00177 0.00000 0.00000 0.00000 0.00239 30 4YY 0.01046 0.00000 0.00000 0.00000 0.01236 31 4ZZ 0.00206 0.00000 0.00000 0.00000 0.00340 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 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00002 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.00009 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.00027 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00003 -0.00012 0.00003 0.00000 0.00071 41 3PX -0.00009 -0.00060 -0.00066 0.00000 -0.00087 42 3PY -0.00020 -0.00021 -0.00061 0.00000 -0.00293 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00009 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 47 4XY 0.00000 0.00001 0.00000 0.00000 -0.00007 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00002 52 2PX 0.00000 0.00000 0.00000 0.00000 -0.00009 53 2PY 0.00000 0.00000 0.00000 0.00000 -0.00027 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00003 -0.00012 0.00003 0.00000 0.00071 56 3PX -0.00009 -0.00060 -0.00066 0.00000 -0.00087 57 3PY -0.00020 -0.00021 -0.00062 0.00000 -0.00293 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00009 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4XY 0.00000 0.00001 0.00000 0.00000 -0.00007 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.42380 27 3PY 0.00000 0.24797 28 3PZ 0.00000 0.00000 0.44847 29 4XX 0.00000 0.00000 0.00000 0.00032 30 4YY 0.00000 0.00000 0.00000 0.00004 0.00539 31 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00013 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 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S -0.00019 -0.00004 0.00000 0.00000 0.00000 37 2PX -0.00048 -0.00069 0.00000 0.00000 0.00000 38 2PY -0.00006 -0.00076 0.00000 0.00001 -0.00001 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00100 0.00056 0.00000 0.00001 -0.00004 41 3PX -0.00362 -0.00476 0.00000 0.00011 -0.00015 42 3PY 0.00111 -0.00477 0.00000 0.00021 -0.00019 43 3PZ 0.00000 0.00000 0.00007 0.00000 0.00000 44 4XX -0.00027 -0.00022 0.00000 0.00000 0.00000 45 4YY 0.00006 -0.00002 0.00000 0.00000 0.00000 46 4ZZ -0.00005 -0.00001 0.00000 0.00000 0.00000 47 4XY 0.00029 0.00001 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00019 -0.00004 0.00000 0.00000 0.00000 52 2PX -0.00048 -0.00069 0.00000 0.00000 0.00000 53 2PY -0.00006 -0.00076 0.00000 0.00001 -0.00001 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00100 0.00056 0.00000 0.00001 -0.00004 56 3PX -0.00362 -0.00476 0.00000 0.00011 -0.00015 57 3PY 0.00111 -0.00477 0.00000 0.00021 -0.00019 58 3PZ 0.00000 0.00000 0.00007 0.00000 0.00000 59 4XX -0.00027 -0.00022 0.00000 0.00000 0.00000 60 4YY 0.00006 -0.00002 0.00000 0.00000 0.00000 61 4ZZ -0.00005 -0.00001 0.00000 0.00000 0.00000 62 4XY 0.00029 0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00018 32 4XY 0.00000 0.00162 33 4XZ 0.00000 0.00000 0.00004 34 4YZ 0.00000 0.00000 0.00000 0.00153 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 2.08745 36 2S 0.00000 0.00000 0.00000 0.00000 -0.05219 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00001 -0.00003 0.00000 0.00000 -0.04133 41 3PX -0.00001 0.00009 0.00000 0.00000 0.00000 42 3PY -0.00001 0.00029 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00004 -0.00002 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00056 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00039 47 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 56 3PX -0.00001 0.00009 0.00000 0.00000 0.00000 57 3PY -0.00001 0.00029 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00004 -0.00002 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.55163 37 2PX 0.00000 0.63629 38 2PY 0.00000 0.00000 0.84668 39 2PZ 0.00000 0.00000 0.00000 0.88668 40 3S 0.45236 0.00000 0.00000 0.00000 0.66095 41 3PX 0.00000 0.22867 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.30313 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.32098 0.00000 44 4XX 0.00780 0.00000 0.00000 0.00000 0.00962 45 4YY 0.00136 0.00000 0.00000 0.00000 0.00128 46 4ZZ 0.00083 0.00000 0.00000 0.00000 0.00040 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00001 0.00000 0.00000 0.00011 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.33205 42 3PY 0.00000 0.43580 43 3PZ 0.00000 0.00000 0.46617 44 4XX 0.00000 0.00000 0.00000 0.00419 45 4YY 0.00000 0.00000 0.00000 0.00005 0.00036 46 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00010 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00011 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00088 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00033 47 4XY 0.00000 0.00114 48 4XZ 0.00000 0.00000 0.00107 49 4YZ 0.00000 0.00000 0.00000 0.00002 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08745 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05219 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 -0.04133 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00056 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00039 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.55163 52 2PX 0.00000 0.63629 53 2PY 0.00000 0.00000 0.84669 54 2PZ 0.00000 0.00000 0.00000 0.88668 55 3S 0.45236 0.00000 0.00000 0.00000 0.66095 56 3PX 0.00000 0.22866 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.30313 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.32098 0.00000 59 4XX 0.00780 0.00000 0.00000 0.00000 0.00962 60 4YY 0.00136 0.00000 0.00000 0.00000 0.00128 61 4ZZ 0.00083 0.00000 0.00000 0.00000 0.00040 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.33205 57 3PY 0.00000 0.43580 58 3PZ 0.00000 0.00000 0.46617 59 4XX 0.00000 0.00000 0.00000 0.00419 60 4YY 0.00000 0.00000 0.00000 0.00005 0.00036 61 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00010 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00033 62 4XY 0.00000 0.00114 63 4XZ 0.00000 0.00000 0.00108 64 4YZ 0.00000 0.00000 0.00000 0.00002 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.98700 4 2PY 1.98761 5 2PZ 1.99464 6 3S 1.61557 7 3PX 0.78920 8 3PY 0.81269 9 3PZ 1.52675 10 4S 0.38573 11 4PX 0.07866 12 4PY 0.18007 13 4PZ 0.48728 14 5XX 0.03838 15 5YY 0.03144 16 5ZZ -0.01418 17 5XY 0.03082 18 5XZ 0.01965 19 5YZ 0.01259 20 2 F 1S 1.99343 21 2S 0.97290 22 2PX 1.21659 23 2PY 0.78999 24 2PZ 1.23282 25 3S 0.97706 26 3PX 0.74196 27 3PY 0.52101 28 3PZ 0.75043 29 4XX 0.00574 30 4YY 0.04389 31 4ZZ 0.00527 32 4XY 0.00401 33 4XZ 0.00013 34 4YZ 0.00429 35 3 F 1S 1.99332 36 2S 0.95163 37 2PX 0.89390 38 2PY 1.15606 39 2PZ 1.20620 40 3S 1.00763 41 3PX 0.60481 42 3PY 0.75824 43 3PZ 0.77657 44 4XX 0.03398 45 4YY 0.00392 46 4ZZ 0.00225 47 4XY 0.00278 48 4XZ 0.00288 49 4YZ 0.00006 50 4 F 1S 1.99332 51 2S 0.95163 52 2PX 0.89390 53 2PY 1.15607 54 2PZ 1.20620 55 3S 1.00763 56 3PX 0.60480 57 3PY 0.75824 58 3PZ 0.77657 59 4XX 0.03398 60 4YY 0.00392 61 4ZZ 0.00225 62 4XY 0.00278 63 4XZ 0.00288 64 4YZ 0.00006 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778177 0.095268 0.039294 0.039284 2 F 0.095268 9.205309 -0.020527 -0.020534 3 F 0.039294 -0.020527 9.374355 0.001111 4 F 0.039284 -0.020534 0.001111 9.374366 Mulliken charges: 1 1 Cl 1.047977 2 F -0.259517 3 F -0.394233 4 F -0.394227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.047977 2 F -0.259517 3 F -0.394233 4 F -0.394227 APT charges: 1 1 Cl 1.482003 2 F -0.292492 3 F -0.594756 4 F -0.594754 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.482003 2 F -0.292492 3 F -0.594756 4 F -0.594754 Electronic spatial extent (au): = 318.9072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.8390 Z= 0.0000 Tot= 0.8390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8578 YY= -24.7907 ZZ= -25.4526 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4907 YY= 2.5764 ZZ= 1.9144 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= -1.7172 ZZZ= 0.0000 XYY= -0.0002 XXY= -2.7206 XXZ= 0.0000 XZZ= -0.0001 YZZ= -1.2128 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.8608 YYYY= -72.1741 ZZZZ= -18.4464 XXXY= -0.0025 XXXZ= 0.0000 YYYX= -0.0021 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.7785 XXZZ= -34.8176 YYZZ= -15.9425 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0008 N-N= 1.918983852812D+02 E-N=-2.190420295729D+03 KE= 7.561122086617D+02 Symmetry A' KE= 6.901365457473D+02 Symmetry A" KE= 6.597566291440D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793177 136.910369 2 O -24.778234 37.085294 3 O -24.696887 37.084630 4 O -24.696880 37.083575 5 O -9.684471 21.571916 6 O -7.450295 20.540512 7 O -7.448270 20.546521 8 O -7.431672 20.575532 9 O -1.281608 3.488975 10 O -1.173657 3.849076 11 O -1.171372 3.746306 12 O -0.890108 4.003743 13 O -0.594749 2.996161 14 O -0.588875 3.012939 15 O -0.538182 2.574098 16 O -0.475431 3.096447 17 O -0.436664 3.207322 18 O -0.412617 3.174862 19 O -0.408906 3.145210 20 O -0.391997 3.393895 21 O -0.374358 3.483052 22 O -0.334588 3.485669 23 V -0.150864 3.927591 24 V -0.052057 4.418962 25 V 0.283940 1.864877 26 V 0.347691 2.483156 27 V 0.380962 2.431952 28 V 0.390990 2.033737 29 V 0.598221 3.038869 30 V 0.640459 2.837236 31 V 0.659855 2.819987 32 V 0.773598 2.856277 33 V 0.804360 3.278271 34 V 1.062547 3.376878 35 V 1.122296 4.019553 36 V 1.125759 4.183159 37 V 1.165889 3.788116 38 V 1.207734 4.415838 39 V 1.237103 4.401270 40 V 1.249296 4.362556 41 V 1.258250 4.579994 42 V 1.361680 4.415612 43 V 1.475346 3.217495 44 V 1.549080 3.280847 45 V 1.781290 2.794326 46 V 1.782994 2.997199 47 V 1.783504 2.900053 48 V 1.819839 2.904991 49 V 1.823957 3.354997 50 V 1.845251 2.816925 51 V 1.849017 2.821566 52 V 1.874663 2.916824 53 V 1.893655 3.109892 54 V 1.927298 3.159008 55 V 1.942198 3.116314 56 V 1.949776 3.246178 57 V 1.998532 3.365069 58 V 2.215387 5.164366 59 V 2.320383 5.616003 60 V 2.608151 5.196272 61 V 3.641099 10.744203 62 V 3.809836 11.115791 63 V 4.209279 12.139211 64 V 4.303523 14.258582 Total kinetic energy from orbitals= 7.561122086617D+02 Exact polarizability: 32.988 0.001 18.648 0.000 0.000 10.598 Approx polarizability: 68.987 0.002 31.804 0.000 0.000 14.158 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ClF3 T optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75595 2 Cl 1 S Cor( 2S) 1.99998 -10.65302 3 Cl 1 S Val( 3S) 1.89526 -0.93772 4 Cl 1 S Ryd( 4S) 0.01297 0.38909 5 Cl 1 S Ryd( 5S) 0.00001 4.15151 6 Cl 1 px Cor( 2p) 1.99998 -7.44716 7 Cl 1 px Val( 3p) 0.84472 -0.34299 8 Cl 1 px Ryd( 4p) 0.00509 0.50423 9 Cl 1 py Cor( 2p) 1.99998 -7.44581 10 Cl 1 py Val( 3p) 0.95302 -0.38552 11 Cl 1 py Ryd( 4p) 0.00756 0.41603 12 Cl 1 pz Cor( 2p) 2.00000 -7.43019 13 Cl 1 pz Val( 3p) 1.99695 -0.44422 14 Cl 1 pz Ryd( 4p) 0.00245 0.38481 15 Cl 1 dxy Ryd( 3d) 0.01165 0.71650 16 Cl 1 dxz Ryd( 3d) 0.00686 0.72588 17 Cl 1 dyz Ryd( 3d) 0.00396 0.71783 18 Cl 1 dx2y2 Ryd( 3d) 0.02709 0.85346 19 Cl 1 dz2 Ryd( 3d) 0.00801 0.78719 20 F 2 S Cor( 1S) 1.99998 -24.62900 21 F 2 S Val( 2S) 1.95238 -1.31290 22 F 2 S Ryd( 3S) 0.00024 1.66254 23 F 2 S Ryd( 4S) 0.00001 3.43066 24 F 2 px Val( 2p) 1.97084 -0.46358 25 F 2 px Ryd( 3p) 0.00063 1.25203 26 F 2 py Val( 2p) 1.39069 -0.46678 27 F 2 py Ryd( 3p) 0.00012 1.56703 28 F 2 pz Val( 2p) 1.99488 -0.46607 29 F 2 pz Ryd( 3p) 0.00005 1.19195 30 F 2 dxy Ryd( 3d) 0.00174 1.84436 31 F 2 dxz Ryd( 3d) 0.00003 1.78856 32 F 2 dyz Ryd( 3d) 0.00161 1.82724 33 F 2 dx2y2 Ryd( 3d) 0.00200 2.07673 34 F 2 dz2 Ryd( 3d) 0.00058 1.90477 35 F 3 S Cor( 1S) 1.99999 -24.56095 36 F 3 S Val( 2S) 1.96193 -1.23784 37 F 3 S Ryd( 3S) 0.00059 1.58166 38 F 3 S Ryd( 4S) 0.00002 3.65335 39 F 3 px Val( 2p) 1.55647 -0.39977 40 F 3 px Ryd( 3p) 0.00018 1.61173 41 F 3 py Val( 2p) 1.93514 -0.39797 42 F 3 py Ryd( 3p) 0.00018 1.25880 43 F 3 pz Val( 2p) 1.99538 -0.39931 44 F 3 pz Ryd( 3p) 0.00009 1.23000 45 F 3 dxy Ryd( 3d) 0.00123 1.87280 46 F 3 dxz Ryd( 3d) 0.00113 1.86347 47 F 3 dyz Ryd( 3d) 0.00001 1.84076 48 F 3 dx2y2 Ryd( 3d) 0.00151 2.06170 49 F 3 dz2 Ryd( 3d) 0.00049 1.92515 50 F 4 S Cor( 1S) 1.99999 -24.56096 51 F 4 S Val( 2S) 1.96193 -1.23785 52 F 4 S Ryd( 3S) 0.00059 1.58169 53 F 4 S Ryd( 4S) 0.00002 3.65337 54 F 4 px Val( 2p) 1.55646 -0.39979 55 F 4 px Ryd( 3p) 0.00018 1.61175 56 F 4 py Val( 2p) 1.93514 -0.39798 57 F 4 py Ryd( 3p) 0.00018 1.25882 58 F 4 pz Val( 2p) 1.99538 -0.39932 59 F 4 pz Ryd( 3p) 0.00009 1.22999 60 F 4 dxy Ryd( 3d) 0.00123 1.87281 61 F 4 dxz Ryd( 3d) 0.00113 1.86347 62 F 4 dyz Ryd( 3d) 0.00001 1.84075 63 F 4 dx2y2 Ryd( 3d) 0.00151 2.06173 64 F 4 dz2 Ryd( 3d) 0.00049 1.92517 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22447 9.99993 5.68994 0.08565 15.77553 F 2 -0.31579 1.99998 7.30879 0.00701 9.31579 F 3 -0.45435 1.99999 7.44892 0.00544 9.45435 F 4 -0.45434 1.99999 7.44892 0.00544 9.45434 ======================================================================= * Total * 0.00000 15.99990 27.89657 0.10353 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89657 ( 99.6306% of 28) Natural Minimal Basis 43.89647 ( 99.7647% of 44) Natural Rydberg Basis 0.10353 ( 0.2353% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 3.79)4S( 0.01)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.95)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.49) F 4 [core]2S( 1.96)2p( 5.49) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 43.45063 0.54937 8 3 0 11 2 3 0.14 2(2) 1.90 43.45063 0.54937 8 3 0 11 2 3 0.14 3(1) 1.80 43.45063 0.54937 8 3 0 11 0 3 0.14 4(2) 1.80 43.45063 0.54937 8 3 0 11 0 3 0.14 5(1) 1.70 43.45063 0.54937 8 3 0 11 0 3 0.14 6(2) 1.70 43.45063 0.54937 8 3 0 11 0 3 0.14 7(1) 1.60 43.45063 0.54937 8 3 0 11 0 3 0.14 8(2) 1.60 43.45063 0.54937 8 3 0 11 0 3 0.14 9(1) 1.50 42.87259 1.12741 8 1 0 13 0 2 0.65 10(2) 1.50 42.87259 1.12741 8 1 0 13 0 2 0.65 11(1) 1.90 43.45063 0.54937 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.45073 ( 98.038% of 28) ================== ============================ Total Lewis 43.45063 ( 98.751% of 44) ----------------------------------------------------- Valence non-Lewis 0.51276 ( 1.165% of 44) Rydberg non-Lewis 0.03661 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54937 ( 1.249% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90750) BD ( 1)Cl 1 - F 2 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.22( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0481 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3833 0.0533 ( 68.08%) 0.8251* F 2 s( 7.14%)p12.98( 92.67%)d 0.03( 0.19%) 0.0000 0.2672 0.0016 -0.0017 0.0001 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 2. (1.85708) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4473*Cl 1 s( 6.79%)p 8.84( 60.02%)d 4.89( 33.18%) 0.0000 0.0000 -0.1046 0.2387 -0.0018 0.0000 -0.7052 0.0479 0.0000 0.2661 0.1727 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.5432 0.1908 ( 79.99%) 0.8944* F 3 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 -0.2741 -0.0089 0.0014 0.9603 0.0036 0.0352 -0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0315 0.0180 3. (1.85708) BD ( 1)Cl 1 - F 4 ( 20.01%) 0.4473*Cl 1 s( 6.79%)p 8.84( 60.02%)d 4.89( 33.18%) 0.0000 0.0000 0.1046 -0.2387 0.0018 0.0000 -0.7052 0.0479 0.0000 -0.2660 -0.1727 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 0.5432 -0.1908 ( 79.99%) 0.8944* F 4 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 0.2741 0.0089 -0.0014 0.9603 0.0036 -0.0351 0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99930) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0325 0.0000 0.0000 -0.0110 0.0000 0.0000 13. (1.99924) LP ( 2)Cl 1 s( 90.97%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.2988 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0169 14. (1.99938) LP ( 1) F 2 s( 92.84%)p 0.08( 7.16%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 0.0000 0.0000 -0.2675 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0010 15. (1.99622) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0005 0.0000 0.0000 0.0259 0.0000 0.0000 16. (1.97235) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 0.0000 0.0000 17. (1.99937) LP ( 1) F 3 s( 90.45%)p 0.11( 9.55%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 0.2765 -0.0037 -0.1380 0.0003 0.0000 0.0000 0.0035 0.0000 0.0000 0.0006 -0.0010 18. (1.99633) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 -0.0218 0.0011 0.0000 0.0000 19. (1.93559) LP ( 3) F 3 s( 2.03%)p48.26( 97.91%)d 0.03( 0.06%) 0.0000 0.1424 -0.0007 -0.0004 0.0043 0.0005 0.9895 -0.0012 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0012 -0.0016 20. (1.99937) LP ( 1) F 4 s( 90.45%)p 0.11( 9.55%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.2765 0.0037 -0.1380 0.0003 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0006 -0.0010 21. (1.99633) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0218 0.0011 0.0000 0.0000 22. (1.93559) LP ( 3) F 4 s( 2.03%)p48.28( 97.91%)d 0.03( 0.06%) 0.0000 0.1424 -0.0007 -0.0004 -0.0044 -0.0005 0.9895 -0.0012 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0012 -0.0016 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.58%)d62.13( 98.42%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0346 -0.1210 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.9920 0.0000 0.0000 0.0000 0.0001 24. (0.00813) RY*( 2)Cl 1 s( 21.50%)p 2.30( 49.39%)d 1.35( 29.12%) 0.0000 0.0000 0.0331 0.4624 0.0010 0.0000 0.0000 0.0000 0.0000 -0.1104 -0.6940 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.1078 0.5287 25. (0.00686) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 26. (0.00375) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0942 0.0000 -0.0001 0.9955 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0640 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1230 0.0000 0.0000 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.44%)p 0.79( 13.86%)d 3.94( 68.70%) 0.0000 0.0000 0.0092 0.4062 0.0967 0.0000 0.0000 0.0000 0.0000 0.0035 -0.3722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2208 -0.7989 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9950 0.0000 0.0000 -0.0939 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.18%)p 0.59( 29.62%)d 0.40( 20.20%) 0.0000 0.0000 0.0094 0.7050 0.0683 0.0000 0.0000 0.0000 0.0000 -0.0552 0.5414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4493 -0.0098 31. (0.00000) RY*( 9)Cl 1 s( 99.37%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00077) RY*( 1) F 2 s( 0.00%)p 1.00( 78.02%)d 0.28( 21.98%) 0.0000 0.0000 0.0002 0.0000 0.0115 -0.8832 0.0000 0.0001 0.0000 0.0000 -0.4689 0.0000 0.0000 0.0000 0.0000 33. (0.00034) RY*( 2) F 2 s( 66.58%)p 0.41( 27.24%)d 0.09( 6.18%) 0.0000 -0.0013 0.8149 0.0419 0.0000 0.0001 -0.0018 0.5219 0.0000 0.0000 0.0001 0.0000 0.0000 -0.1256 0.2146 34. (0.00032) RY*( 3) F 2 s( 0.00%)p 1.00( 13.52%)d 6.40( 86.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.3669 0.0000 0.0000 0.9300 0.0000 0.0000 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.06%)d 3.53( 77.94%) 36. (0.00003) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00004) RY*( 6) F 2 s( 5.63%)p 0.16( 0.91%)d16.59( 93.46%) 38. (0.00002) RY*( 7) F 2 s( 10.99%)p 1.26( 13.88%)d 6.83( 75.13%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 86.55%)d 0.16( 13.45%) 40. (0.00000) RY*( 9) F 2 s( 85.38%)p 0.00( 0.38%)d 0.17( 14.23%) 41. (0.00000) RY*(10) F 2 s( 31.42%)p 1.84( 57.77%)d 0.34( 10.81%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0243 -0.0023 -0.3931 0.0071 -0.0901 0.0000 0.0000 0.2761 0.0000 0.0000 -0.2785 0.1254 43. (0.00021) RY*( 2) F 3 s( 4.10%)p19.41( 79.51%)d 4.00( 16.39%) 0.0000 -0.0017 0.1343 0.1514 0.0044 -0.2110 -0.0068 0.8663 0.0000 0.0000 -0.3588 0.0000 0.0000 0.1295 0.1355 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.25%)d 6.02( 85.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.3769 0.0000 0.9220 -0.0860 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.19%)d 0.19( 15.81%) 46. (0.00004) RY*( 5) F 3 s( 8.91%)p 4.02( 35.82%)d 6.21( 55.28%) 47. (0.00004) RY*( 6) F 3 s( 7.30%)p 1.03( 7.51%)d11.67( 85.19%) 48. (0.00002) RY*( 7) F 3 s( 66.06%)p 0.05( 3.33%)d 0.46( 30.61%) 49. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 1.61%)d60.99( 98.39%) 50. (0.00000) RY*( 9) F 3 s( 42.91%)p 1.25( 53.46%)d 0.08( 3.63%) 51. (0.00000) RY*(10) F 3 s( 3.95%)p 1.08( 4.28%)d23.21( 91.76%) 52. (0.00063) RY*( 1) F 4 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0243 0.0023 0.3931 0.0071 -0.0901 0.0000 0.0000 -0.2761 0.0000 0.0000 -0.2785 0.1254 53. (0.00021) RY*( 2) F 4 s( 4.10%)p19.42( 79.52%)d 4.00( 16.39%) 0.0000 -0.0017 0.1343 0.1514 -0.0045 0.2109 -0.0067 0.8664 0.0000 0.0000 0.3588 0.0000 0.0000 0.1296 0.1355 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.26%)d 6.01( 85.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3770 0.0000 0.9220 0.0861 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 56. (0.00004) RY*( 5) F 4 s( 8.89%)p 4.03( 35.82%)d 6.22( 55.29%) 57. (0.00004) RY*( 6) F 4 s( 7.30%)p 1.03( 7.51%)d11.68( 85.19%) 58. (0.00002) RY*( 7) F 4 s( 66.08%)p 0.05( 3.33%)d 0.46( 30.59%) 59. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 1.61%)d60.92( 98.39%) 60. (0.00000) RY*( 9) F 4 s( 42.91%)p 1.25( 53.46%)d 0.08( 3.64%) 61. (0.00000) RY*(10) F 4 s( 3.96%)p 1.08( 4.28%)d23.19( 91.76%) 62. (0.14924) BD*( 1)Cl 1 - F 2 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.22( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0481 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3833 0.0533 ( 31.92%) -0.5650* F 2 s( 7.14%)p12.98( 92.67%)d 0.03( 0.19%) 0.0000 0.2672 0.0016 -0.0017 0.0001 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 63. (0.18177) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.79%)p 8.84( 60.02%)d 4.89( 33.18%) 0.0000 0.0000 -0.1046 0.2387 -0.0018 0.0000 -0.7052 0.0479 0.0000 0.2661 0.1727 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.5432 0.1908 ( 20.01%) -0.4473* F 3 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 -0.2741 -0.0089 0.0014 0.9603 0.0036 0.0352 -0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0315 0.0180 64. (0.18176) BD*( 1)Cl 1 - F 4 ( 79.99%) 0.8944*Cl 1 s( 6.79%)p 8.84( 60.02%)d 4.89( 33.18%) 0.0000 0.0000 0.1046 -0.2387 0.0018 0.0000 -0.7052 0.0479 0.0000 -0.2660 -0.1727 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 0.5432 -0.1908 ( 20.01%) -0.4473* F 4 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 0.2741 0.0089 -0.0014 0.9603 0.0036 -0.0351 0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 90.0 357.1 90.0 146.3 149.1 90.0 182.0 4.9 3. BD ( 1)Cl 1 - F 4 90.0 182.9 90.0 33.7 149.1 90.0 358.0 4.9 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 89.7 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 90.3 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 357.1 90.0 146.3 149.1 90.0 182.0 4.9 64. BD*( 1)Cl 1 - F 4 90.0 182.9 90.0 33.7 149.1 90.0 358.0 4.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.20 0.73 0.044 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 44.88 0.90 0.183 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 44.88 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.67 2.73 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 32.24 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.88 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.68 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.67 2.73 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 32.23 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.68 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.88 0.73 0.064 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.46 24.72 0.178 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.46 24.72 0.178 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.06 0.90 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.24 1.40 0.039 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.24 1.40 0.039 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.70 0.63 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.41 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.10 0.41 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.38 0.58 0.034 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 5.41 1.31 0.079 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.10 0.41 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.38 0.58 0.034 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 2.21 0.43 0.098 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 48.77 0.17 0.198 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 48.76 0.17 0.198 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.06 2.00 0.136 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.53 2.00 0.097 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.53 2.00 0.097 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.06 2.00 0.136 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90750 -0.73326 63(g),64(g),62(g),30(g) 2. BD ( 1)Cl 1 - F 3 1.85708 -0.56978 64(g),62(g),63(g),30(g) 57(v) 3. BD ( 1)Cl 1 - F 4 1.85708 -0.56983 63(g),62(g),64(g),30(g) 47(v) 4. CR ( 1)Cl 1 2.00000 -100.75595 5. CR ( 2)Cl 1 1.99998 -10.65299 6. CR ( 3)Cl 1 1.99998 -7.44715 7. CR ( 4)Cl 1 1.99998 -7.44581 8. CR ( 5)Cl 1 2.00000 -7.43018 9. CR ( 1) F 2 1.99998 -24.62901 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.56099 64(v) 11. CR ( 1) F 4 1.99999 -24.56099 63(v) 12. LP ( 1)Cl 1 1.99930 -0.44536 13. LP ( 2)Cl 1 1.99924 -0.90492 62(g) 14. LP ( 1) F 2 1.99938 -1.23971 63(v),64(v) 15. LP ( 2) F 2 1.99622 -0.46721 26(v) 16. LP ( 3) F 2 1.97235 -0.46475 64(v),63(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14692 64(v),27(v) 18. LP ( 2) F 3 1.99633 -0.40013 25(v) 19. LP ( 3) F 3 1.93559 -0.41603 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14693 63(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40014 25(v) 22. LP ( 3) F 4 1.93559 -0.41604 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70250 24. RY*( 2)Cl 1 0.00813 0.42648 25. RY*( 3)Cl 1 0.00686 0.72588 26. RY*( 4)Cl 1 0.00375 0.70984 27. RY*( 5)Cl 1 0.00167 0.51649 28. RY*( 6)Cl 1 0.00045 0.83127 29. RY*( 7)Cl 1 0.00030 0.39395 30. RY*( 8)Cl 1 0.00015 0.51492 31. RY*( 9)Cl 1 0.00000 4.12438 32. RY*( 1) F 2 0.00077 1.45596 33. RY*( 2) F 2 0.00034 1.86125 34. RY*( 3) F 2 0.00032 1.70299 35. RY*( 4) F 2 0.00008 1.64160 36. RY*( 5) F 2 0.00003 1.78856 37. RY*( 6) F 2 0.00004 2.00090 38. RY*( 7) F 2 0.00002 1.87179 39. RY*( 8) F 2 0.00000 1.31734 40. RY*( 9) F 2 0.00000 3.30263 41. RY*( 10) F 2 0.00000 1.60613 42. RY*( 1) F 3 0.00063 1.68624 43. RY*( 2) F 3 0.00021 1.48730 44. RY*( 3) F 3 0.00020 1.74584 45. RY*( 4) F 3 0.00007 1.35830 46. RY*( 5) F 3 0.00004 1.70999 47. RY*( 6) F 3 0.00004 2.16230 48. RY*( 7) F 3 0.00002 2.54041 49. RY*( 8) F 3 0.00001 1.83091 50. RY*( 9) F 3 0.00000 2.50171 51. RY*( 10) F 3 0.00000 1.87898 52. RY*( 1) F 4 0.00063 1.68625 53. RY*( 2) F 4 0.00021 1.48727 54. RY*( 3) F 4 0.00020 1.74578 55. RY*( 4) F 4 0.00007 1.35837 56. RY*( 5) F 4 0.00004 1.70991 57. RY*( 6) F 4 0.00004 2.16234 58. RY*( 7) F 4 0.00002 2.54051 59. RY*( 8) F 4 0.00001 1.83089 60. RY*( 9) F 4 0.00000 2.50177 61. RY*( 10) F 4 0.00000 1.87901 62. BD*( 1)Cl 1 - F 2 0.14924 -0.00280 63(g),64(g),30(g),24(g) 63. BD*( 1)Cl 1 - F 3 0.18177 0.16338 64(g),62(g),30(g),47(g) 52(v),24(g),57(v) 64. BD*( 1)Cl 1 - F 4 0.18176 0.16339 63(g),62(g),30(g),57(g) 42(v),24(g),47(v) ------------------------------- Total Lewis 43.45063 ( 98.7514%) Valence non-Lewis 0.51276 ( 1.1654%) Rydberg non-Lewis 0.03661 ( 0.0832%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0049 0.0054 0.0064 2.9046 7.5728 8.9079 Low frequencies --- 304.8647 309.0686 401.1046 Diagonal vibrational polarizability: 17.7736372 6.0512838 5.0964246 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 304.8647 309.0686 401.1046 Red. masses -- 21.4773 24.5122 19.3608 Frc consts -- 1.1761 1.3796 1.8352 IR Inten -- 13.5058 18.0902 0.9481 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.39 0.00 0.00 0.00 0.59 -0.15 0.00 0.00 2 9 0.00 0.42 0.00 0.00 0.00 0.06 0.77 0.00 0.00 3 9 -0.08 -0.57 0.00 0.00 0.00 -0.57 -0.25 -0.36 0.00 4 9 0.08 -0.57 0.00 0.00 0.00 -0.57 -0.25 0.36 0.00 4 5 6 A' A' A' Frequencies -- 540.6631 735.8551 752.1060 Red. masses -- 19.0521 22.7473 25.3121 Frc consts -- 3.2813 7.2571 8.4360 IR Inten -- 2.7315 38.0140 370.2615 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.06 0.00 0.00 0.48 0.00 0.63 0.00 0.00 2 9 0.00 0.22 0.00 0.00 -0.84 0.00 -0.07 0.00 0.00 3 9 0.69 -0.06 0.00 0.17 -0.03 0.00 -0.54 0.06 0.00 4 9 -0.69 -0.06 0.00 -0.17 -0.03 0.00 -0.54 -0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 91.96406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 139.39724 404.48246 543.87970 X 1.00000 -0.00004 0.00000 Y 0.00004 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62135 0.21413 0.15925 Rotational constants (GHZ): 12.94675 4.46185 3.31827 Zero-point vibrational energy 18205.1 (Joules/Mol) 4.35113 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 438.63 444.68 577.10 777.89 1058.73 (Kelvin) 1082.11 Zero-point correction= 0.006934 (Hartree/Particle) Thermal correction to Energy= 0.011286 Thermal correction to Enthalpy= 0.012230 Thermal correction to Gibbs Free Energy= -0.020647 Sum of electronic and zero-point Energies= -759.458383 Sum of electronic and thermal Energies= -759.454031 Sum of electronic and thermal Enthalpies= -759.453087 Sum of electronic and thermal Free Energies= -759.485964 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.082 13.406 69.196 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 24.931 Vibrational 5.305 7.444 4.796 Vibration 1 0.696 1.664 1.390 Vibration 2 0.698 1.656 1.367 Vibration 3 0.767 1.468 0.959 Vibration 4 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.313992D+10 9.496918 21.867463 Total V=0 0.485643D+13 12.686318 29.211326 Vib (Bot) 0.144498D-02 -2.840139 -6.539661 Vib (Bot) 1 0.622089D+00 -0.206148 -0.474673 Vib (Bot) 2 0.612146D+00 -0.213145 -0.490785 Vib (Bot) 3 0.444004D+00 -0.352613 -0.811921 Vib (Bot) 4 0.292854D+00 -0.533348 -1.228080 Vib (V=0) 0.223491D+01 0.349260 0.804202 Vib (V=0) 1 0.129812D+01 0.113315 0.260916 Vib (V=0) 2 0.129039D+01 0.110722 0.254947 Vib (V=0) 3 0.116869D+01 0.067698 0.155879 Vib (V=0) 4 0.107945D+01 0.033203 0.076453 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.626866D+05 4.797175 11.045903 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008533 0.000059009 0.000000000 2 9 -0.000009687 -0.000044576 0.000000000 3 9 0.000081425 -0.000002619 0.000000000 4 9 -0.000063204 -0.000011814 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081425 RMS 0.000036976 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081459 RMS 0.000040702 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25024 R2 0.01633 0.20614 R3 0.01634 0.01167 0.20618 A1 0.01152 0.01136 -0.01599 0.19226 A2 0.01155 -0.01598 0.01138 -0.14540 0.19231 A3 0.02306 -0.00462 -0.00461 0.04686 0.04691 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.09376 A4 0.00000 0.07630 D1 0.00000 0.05681 0.04229 ITU= 0 Eigenvalues --- 0.11859 0.13168 0.18944 0.21093 0.26610 Eigenvalues --- 0.34274 Angle between quadratic step and forces= 7.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12073 -0.00004 0.00000 -0.00014 -0.00014 3.12058 R2 3.26681 -0.00008 0.00000 -0.00036 -0.00036 3.26645 R3 3.26674 -0.00006 0.00000 -0.00028 -0.00028 3.26645 A1 1.52085 -0.00001 0.00000 -0.00001 -0.00001 1.52083 A2 1.52076 0.00002 0.00000 0.00007 0.00007 1.52083 A3 3.04161 0.00001 0.00000 0.00006 0.00006 3.04166 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.784723D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6514 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7287 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7287 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 87.138 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.1332 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 174.2712 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-124|Freq|RB3LYP|6-31G(d,p)|Cl1F3|PES116|10- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||ClF3 T optimisation||0,1|Cl,0.001605182,-0.3969543553,0. |F,-0.0057750952,1.2544468321,0.|F,-1.7253310147,-0.3183560641,0.|F,1. 7277200879,-0.3027794827,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-7 59.4653169|RMSD=1.556e-009|RMSF=3.698e-005|ZeroPoint=0.006934|Thermal= 0.011286|Dipole=0.0015482,-0.3300696,0.|DipoleDeriv=2.7456906,0.007519 4,0.,0.0075673,1.0759899,0.,0.,0.,0.624328,-0.2913082,0.0009686,0.,0.0 009776,-0.5089681,0.,0.,0.,-0.0771996,-1.2275601,-0.0694125,0.,0.14584 14,-0.2831378,0.,0.,0.,-0.2735715,-1.2268223,0.0609246,0.,-0.1543863,- 0.283884,0.,0.,0.,-0.2735569|Polar=32.9875868,0.0650614,18.6485058,0., 0.,10.5982524|PG=CS [SG(Cl1F3)]|NImag=0||0.41753921,0.00057489,0.29205 535,0.,0.,0.06224919,-0.04852049,0.00081254,0.,0.06936689,0.00081737,- 0.23071382,0.,-0.00082071,0.25023330,0.,0.,0.00343489,0.,0.,0.00023713 ,-0.18477358,0.02926381,0.,-0.01019545,-0.01684194,0.,0.20598137,0.031 77582,-0.03039022,0.,-0.03264100,-0.00997731,0.,-0.00570795,0.03576542 ,0.,0.,-0.03284285,0.,0.,-0.00183751,0.,0.,0.01736211,-0.18424515,-0.0 3065125,0.,-0.01065095,0.01684528,0.,-0.01101234,0.00657314,0.,0.20590 844,-0.03316808,-0.03095131,0.,0.03264916,-0.00954216,0.,-0.00671391,0 .00460210,0.,0.00723283,0.03589137,0.,0.,-0.03284122,0.,0.,-0.00183451 ,0.,0.,0.01731824,0.,0.,0.01735749||0.00000853,-0.00005901,0.,0.000009 69,0.00004458,0.,-0.00008142,0.00000262,0.,0.00006320,0.00001181,0.||| @ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 10 11:37:35 2017.