Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7432. 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-May-2019 ****************************************** %chk=H:\2nd Year lab\ISOMERBRIDGEC2hfreq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ---------------------- isomer bridge C2h freq ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.69375 0. 0. Al -1.69375 0. 0. Cl 2.73996 1.8198 0. Cl 2.73996 -1.8198 0. Cl -2.73996 1.8198 0. Cl -2.73996 -1.8198 0. Br 0. 0. 1.75401 Br 0. 0. -1.75401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 13 0 1.693753 0.000000 0.000000 2 13 0 -1.693753 0.000000 0.000000 3 17 0 2.739957 1.819801 0.000000 4 17 0 2.739957 -1.819801 0.000000 5 17 0 -2.739957 1.819801 0.000000 6 17 0 -2.739957 -1.819801 0.000000 7 35 0 0.000000 0.000000 1.754014 8 35 0 0.000000 0.000000 -1.754014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387506 0.000000 3 Cl 2.099099 4.792646 0.000000 4 Cl 2.099099 4.792646 3.639602 0.000000 5 Cl 4.792646 2.099099 5.479914 6.578462 0.000000 6 Cl 4.792646 2.099099 6.578462 5.479914 3.639602 7 Br 2.438312 2.438312 3.727681 3.727681 3.727681 8 Br 2.438312 2.438312 3.727681 3.727681 3.727681 6 7 8 6 Cl 0.000000 7 Br 3.727681 0.000000 8 Br 3.727681 3.508028 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.693753 0.000000 0.000000 2 13 0 -1.693753 0.000000 0.000000 3 17 0 2.739957 1.819801 0.000000 4 17 0 2.739957 -1.819801 0.000000 5 17 0 -2.739957 1.819801 0.000000 6 17 0 -2.739957 -1.819801 0.000000 7 35 0 0.000000 0.000000 1.754014 8 35 0 0.000000 0.000000 -1.754014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5326413 0.3029620 0.2989524 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of B1G symmetry. There are 15 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 25 symmetry adapted cartesian basis functions of B1U symmetry. There are 24 symmetry adapted cartesian basis functions of B2U symmetry. There are 30 symmetry adapted cartesian basis functions of B3U symmetry. There are 40 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of B1G symmetry. There are 15 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 24 symmetry adapted basis functions of B2U symmetry. There are 30 symmetry adapted basis functions of B3U symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.7084140594 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 9.34D-04 NBF= 40 20 15 12 8 25 24 30 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 15 12 8 25 24 30 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (B3G) (AU) (B1U) (AG) (B3U) (B2G) (B2U) (B3G) (B3U) (AG) (AG) (B3U) (B2G) (B1U) (B1G) (B2U) (B3U) (B2G) (AG) (B1U) (B2U) (B3G) (B1G) (AU) (B1U) (AG) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B2U) (AG) (B1U) (B3G) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (B3U) (AG) (B1U) (AG) (B2U) (B3U) (B1G) (B2G) (AG) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B1U) (B1G) (B1U) (AG) (B3U) (B2G) (B3G) (AG) (AG) (B1U) (B2U) (B3U) (B1G) (AU) (B2U) (B3G) (B1G) (B3U) (B1U) (AU) (AG) (B2G) (B3G) (B2G) (B2U) (B3U) (AG) (AG) (B1G) (B3U) (B1U) (B2U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (AG) (B1U) (B1G) (B1U) (AG) (B2G) (B1G) (B2U) (B1U) (B3U) (B3G) (AU) (B2G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=130803812. 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) = -7469.54264937 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14227779D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=130694916. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 6.29D-14 8.33D-09 XBig12= 1.01D+02 3.60D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.29D-14 8.33D-09 XBig12= 1.16D+01 9.04D-01. 12 vectors produced by pass 2 Test12= 6.29D-14 8.33D-09 XBig12= 8.36D-01 2.50D-01. 12 vectors produced by pass 3 Test12= 6.29D-14 8.33D-09 XBig12= 4.71D-02 5.11D-02. 12 vectors produced by pass 4 Test12= 6.29D-14 8.33D-09 XBig12= 1.05D-03 5.65D-03. 12 vectors produced by pass 5 Test12= 6.29D-14 8.33D-09 XBig12= 3.40D-05 1.12D-03. 12 vectors produced by pass 6 Test12= 6.29D-14 8.33D-09 XBig12= 2.84D-07 1.07D-04. 6 vectors produced by pass 7 Test12= 6.29D-14 8.33D-09 XBig12= 9.14D-10 6.09D-06. 3 vectors produced by pass 8 Test12= 6.29D-14 8.33D-09 XBig12= 3.62D-12 2.96D-07. 2 vectors produced by pass 9 Test12= 6.29D-14 8.33D-09 XBig12= 1.20D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 95 with 12 vectors. Isotropic polarizability for W= 0.000000 111.69 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 (AG) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B3U) (AG) (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (B3U) (B2G) (B1U) (AG) (B1G) (AU) (B2U) (B3G) (B1U) (AG) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (AG) (B3U) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (B3G) (B3U) (AG) (B1U) (B2U) (AU) (B2U) (B1G) (B3G) (B3U) (B1G) (B1U) (AU) (B2G) (AG) (B3G) (B2G) (B2U) (B3U) (AG) (AG) (B1G) (B3U) (B2U) (B1U) (B3U) (B2U) (B1G) (AG) (AG) (B3U) (AU) (B2G) (B2U) (B3G) (B1U) (B1G) (AG) (B1U) (B1G) (B2G) (B3U) (B1U) (B2U) (B3G) (AU) (B2G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.98129-482.98108-101.55070-101.55070-101.55070 Alpha occ. eigenvalues -- -101.55070 -61.94425 -61.94221 -56.45966 -56.45942 Alpha occ. eigenvalues -- -56.45914 -56.45900 -56.45787 -56.45756 -56.16824 Alpha occ. eigenvalues -- -56.16823 -9.46926 -9.46925 -9.46924 -9.46924 Alpha occ. eigenvalues -- -8.65237 -8.65176 -7.22964 -7.22964 -7.22962 Alpha occ. eigenvalues -- -7.22962 -7.22504 -7.22504 -7.22502 -7.22501 Alpha occ. eigenvalues -- -7.22480 -7.22479 -7.22478 -7.22477 -6.59870 Alpha occ. eigenvalues -- -6.59869 -6.59788 -6.59787 -6.59293 -6.59291 Alpha occ. eigenvalues -- -4.24551 -4.24551 -2.80019 -2.80019 -2.79914 Alpha occ. eigenvalues -- -2.79912 -2.79744 -2.79744 -2.71666 -2.71666 Alpha occ. eigenvalues -- -2.71653 -2.71653 -2.71251 -2.71250 -2.71188 Alpha occ. eigenvalues -- -2.71188 -2.71079 -2.71079 -0.85406 -0.83628 Alpha occ. eigenvalues -- -0.82772 -0.82713 -0.82557 -0.82544 -0.49129 Alpha occ. eigenvalues -- -0.48631 -0.43085 -0.42407 -0.41480 -0.39959 Alpha occ. eigenvalues -- -0.39949 -0.38326 -0.36989 -0.36694 -0.35370 Alpha occ. eigenvalues -- -0.35322 -0.34992 -0.34436 -0.34258 -0.33645 Alpha occ. eigenvalues -- -0.33412 -0.33027 Alpha virt. eigenvalues -- -0.05550 -0.05396 -0.02852 0.01776 0.01977 Alpha virt. eigenvalues -- 0.02745 0.03749 0.04019 0.07819 0.09749 Alpha virt. eigenvalues -- 0.14030 0.14219 0.15203 0.15270 0.18609 Alpha virt. eigenvalues -- 0.20574 0.21978 0.25575 0.30727 0.31104 Alpha virt. eigenvalues -- 0.31432 0.32217 0.32763 0.34106 0.34637 Alpha virt. eigenvalues -- 0.35127 0.39411 0.39499 0.41318 0.41658 Alpha virt. eigenvalues -- 0.42997 0.43524 0.45948 0.47588 0.47906 Alpha virt. eigenvalues -- 0.48052 0.49038 0.50101 0.51721 0.53130 Alpha virt. eigenvalues -- 0.55522 0.55577 0.58551 0.58934 0.59156 Alpha virt. eigenvalues -- 0.59569 0.59941 0.61951 0.62827 0.64304 Alpha virt. eigenvalues -- 0.64762 0.65149 0.66695 0.70307 0.72121 Alpha virt. eigenvalues -- 0.72842 0.85078 0.85438 0.85521 0.85578 Alpha virt. eigenvalues -- 0.85592 0.85647 0.85813 0.85876 0.89279 Alpha virt. eigenvalues -- 0.89309 0.93299 0.93360 0.93802 0.93955 Alpha virt. eigenvalues -- 0.93985 0.97245 0.97332 0.98521 1.00836 Alpha virt. eigenvalues -- 1.05701 1.21729 1.22590 1.28083 1.28183 Alpha virt. eigenvalues -- 1.60225 1.70880 2.03356 2.06485 4.24641 Alpha virt. eigenvalues -- 4.26468 4.27890 4.28394 8.67056 8.79184 Alpha virt. eigenvalues -- 75.54742 77.79168 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (AG)--O (B3U)--O (B1G)--O Eigenvalues -- -482.98129-482.98108-101.55070-101.55070-101.55070 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 0.00000 -0.00002 -0.00002 0.00000 3 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 6 3S 0.00025 0.00000 0.00015 0.00011 0.00000 7 3PX -0.00028 0.00000 0.00002 0.00004 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00309 0.00000 -0.00027 -0.00017 0.00000 11 4PX -0.00120 0.00000 -0.00006 -0.00013 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00025 13 4PZ 0.00000 0.00113 0.00000 0.00000 0.00000 14 5XX -0.00013 0.00000 -0.00004 -0.00004 0.00000 15 5YY 0.00002 0.00000 0.00000 0.00001 0.00000 16 5ZZ -0.00022 0.00000 -0.00006 -0.00005 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00004 18 5XZ 0.00000 0.00015 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S -0.00001 0.00000 -0.00002 0.00002 0.00000 22 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 25 3S 0.00025 0.00000 0.00015 -0.00011 0.00000 26 3PX 0.00028 0.00000 -0.00002 0.00004 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00309 0.00000 -0.00027 0.00017 0.00000 30 4PX 0.00120 0.00000 0.00006 -0.00013 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00025 32 4PZ 0.00000 0.00113 0.00000 0.00000 0.00000 33 5XX -0.00013 0.00000 -0.00004 0.00004 0.00000 34 5YY 0.00002 0.00000 0.00000 -0.00001 0.00000 35 5ZZ -0.00022 0.00000 -0.00006 0.00005 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00004 37 5XZ 0.00000 -0.00015 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.49800 0.49800 0.49800 40 2S 0.00003 0.00000 0.00758 0.00758 0.00758 41 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 42 2PY -0.00001 0.00000 -0.00002 -0.00002 -0.00002 43 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 44 3S 0.00013 0.00000 -0.01053 -0.01053 -0.01053 45 3PX -0.00002 0.00000 0.00001 0.00001 0.00002 46 3PY 0.00006 0.00000 0.00002 0.00002 0.00003 47 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 48 4S -0.00078 0.00000 0.00092 0.00090 0.00096 49 4PX 0.00035 0.00000 -0.00002 0.00000 -0.00003 50 4PY 0.00007 0.00000 -0.00004 -0.00003 -0.00002 51 4PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 52 5XX 0.00001 0.00000 0.00377 0.00377 0.00376 53 5YY 0.00004 0.00000 0.00376 0.00376 0.00375 54 5ZZ 0.00005 0.00000 0.00377 0.00377 0.00376 55 5XY -0.00002 0.00000 0.00000 -0.00001 -0.00001 56 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00002 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.49800 0.49800 -0.49800 59 2S 0.00003 0.00000 0.00758 0.00758 -0.00758 60 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00001 61 2PY 0.00001 0.00000 0.00002 0.00002 -0.00002 62 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 63 3S 0.00013 0.00000 -0.01053 -0.01053 0.01053 64 3PX -0.00002 0.00000 0.00001 0.00001 -0.00002 65 3PY -0.00006 0.00000 -0.00002 -0.00002 0.00003 66 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 67 4S -0.00078 0.00000 0.00092 0.00090 -0.00096 68 4PX 0.00035 0.00000 -0.00002 0.00000 0.00003 69 4PY -0.00007 0.00000 0.00004 0.00003 -0.00002 70 4PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 71 5XX 0.00001 0.00000 0.00377 0.00377 -0.00376 72 5YY 0.00004 0.00000 0.00376 0.00376 -0.00375 73 5ZZ 0.00005 0.00000 0.00377 0.00377 -0.00376 74 5XY 0.00002 0.00000 0.00000 0.00001 -0.00001 75 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 5YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.49800 -0.49800 -0.49800 78 2S 0.00003 0.00000 0.00758 -0.00758 -0.00758 79 2PX 0.00000 0.00000 0.00001 -0.00001 -0.00001 80 2PY -0.00001 0.00000 -0.00002 0.00002 0.00002 81 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 82 3S 0.00013 0.00000 -0.01053 0.01053 0.01053 83 3PX 0.00002 0.00000 -0.00001 0.00001 0.00002 84 3PY 0.00006 0.00000 0.00002 -0.00002 -0.00003 85 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 86 4S -0.00078 0.00000 0.00092 -0.00090 -0.00096 87 4PX -0.00035 0.00000 0.00002 0.00000 -0.00003 88 4PY 0.00007 0.00000 -0.00004 0.00003 0.00002 89 4PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 90 5XX 0.00001 0.00000 0.00377 -0.00377 -0.00376 91 5YY 0.00004 0.00000 0.00376 -0.00376 -0.00375 92 5ZZ 0.00005 0.00000 0.00377 -0.00377 -0.00376 93 5XY 0.00002 0.00000 0.00000 -0.00001 -0.00001 94 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00002 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.49800 -0.49800 0.49800 97 2S 0.00003 0.00000 0.00758 -0.00758 0.00758 98 2PX 0.00000 0.00000 0.00001 -0.00001 0.00001 99 2PY 0.00001 0.00000 0.00002 -0.00002 0.00002 100 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 3S 0.00013 0.00000 -0.01053 0.01053 -0.01053 102 3PX 0.00002 0.00000 -0.00001 0.00001 -0.00002 103 3PY -0.00006 0.00000 -0.00002 0.00002 -0.00003 104 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 105 4S -0.00078 0.00000 0.00092 -0.00090 0.00096 106 4PX -0.00035 0.00000 0.00002 0.00000 0.00003 107 4PY -0.00007 0.00000 0.00004 -0.00003 0.00002 108 4PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 109 5XX 0.00001 0.00000 0.00377 -0.00377 0.00376 110 5YY 0.00004 0.00000 0.00376 -0.00376 0.00375 111 5ZZ 0.00005 0.00000 0.00377 -0.00377 0.00376 112 5XY -0.00002 0.00000 0.00000 0.00001 -0.00001 113 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 114 5YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 115 7 Br 1S 0.70354 0.70348 0.00000 0.00000 0.00000 116 2S 0.02327 0.02293 -0.00002 0.00000 0.00000 117 3S -0.03206 -0.03095 0.00005 0.00000 0.00000 118 4S -0.03235 -0.03121 0.00006 0.00000 0.00000 119 5S -0.01558 -0.01648 0.00001 0.00000 0.00000 120 6S -0.02326 -0.01772 0.00012 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ -0.00003 -0.00001 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00009 0.00005 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00001 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ -0.00046 -0.00024 -0.00001 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00150 0.00052 0.00000 0.00000 0.00000 133 11XX 0.03103 0.02980 -0.00005 0.00000 0.00000 134 11YY 0.03103 0.02979 -0.00005 0.00000 0.00000 135 11ZZ 0.03102 0.02981 -0.00006 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00977 0.00850 -0.00002 0.00000 0.00000 140 12YY 0.00983 0.00861 -0.00003 0.00000 0.00000 141 12ZZ 0.00982 0.00847 -0.00001 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 -0.00001 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.70354 -0.70348 0.00000 0.00000 0.00000 146 2S 0.02327 -0.02293 -0.00002 0.00000 0.00000 147 3S -0.03206 0.03095 0.00005 0.00000 0.00000 148 4S -0.03235 0.03121 0.00006 0.00000 0.00000 149 5S -0.01558 0.01648 0.00001 0.00000 0.00000 150 6S -0.02326 0.01772 0.00012 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ -0.00009 0.00005 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00001 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00046 -0.00024 0.00001 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ -0.00150 0.00052 0.00000 0.00000 0.00000 163 11XX 0.03103 -0.02980 -0.00005 0.00000 0.00000 164 11YY 0.03103 -0.02979 -0.00005 0.00000 0.00000 165 11ZZ 0.03102 -0.02981 -0.00006 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00977 -0.00850 -0.00002 0.00000 0.00000 170 12YY 0.00983 -0.00861 -0.00003 0.00000 0.00000 171 12ZZ 0.00982 -0.00847 -0.00001 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 -0.00001 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B2U)--O (AG)--O (B1U)--O (B3U)--O (B2G)--O Eigenvalues -- -101.55070 -61.94425 -61.94221 -56.45966 -56.45942 1 1 Al 1S 0.00000 0.00002 0.00000 0.00007 0.00000 2 2S 0.00000 -0.00011 0.00000 0.00064 0.00000 3 2PX 0.00000 -0.00019 0.00000 0.00012 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00043 0.00000 0.00000 6 3S 0.00000 0.00212 0.00000 0.00308 0.00000 7 3PX 0.00000 -0.00236 0.00000 -0.00004 0.00000 8 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00007 0.00000 -0.00140 10 4S 0.00000 0.02625 0.00000 -0.02378 0.00000 11 4PX 0.00000 -0.01017 0.00000 0.01025 0.00000 12 4PY -0.00013 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00978 0.00000 -0.00457 14 5XX 0.00000 -0.00108 0.00000 0.00037 0.00000 15 5YY 0.00000 0.00016 0.00000 -0.00028 0.00000 16 5ZZ 0.00000 -0.00184 0.00000 -0.00041 0.00000 17 5XY 0.00004 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00126 0.00000 0.00021 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00002 0.00000 -0.00007 0.00000 21 2S 0.00000 -0.00011 0.00000 -0.00064 0.00000 22 2PX 0.00000 0.00019 0.00000 0.00012 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00043 0.00000 0.00000 25 3S 0.00000 0.00212 0.00000 -0.00308 0.00000 26 3PX 0.00000 0.00236 0.00000 -0.00004 0.00000 27 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00007 0.00000 0.00140 29 4S 0.00000 0.02625 0.00000 0.02378 0.00000 30 4PX 0.00000 0.01017 0.00000 0.01025 0.00000 31 4PY -0.00013 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00978 0.00000 0.00457 33 5XX 0.00000 -0.00108 0.00000 -0.00037 0.00000 34 5YY 0.00000 0.00016 0.00000 0.00028 0.00000 35 5ZZ 0.00000 -0.00184 0.00000 0.00041 0.00000 36 5XY -0.00004 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00126 0.00000 0.00021 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.49800 0.00002 0.00000 -0.00001 0.00000 40 2S 0.00758 0.00026 0.00000 -0.00023 0.00000 41 2PX -0.00001 0.00001 0.00000 -0.00004 0.00000 42 2PY -0.00002 -0.00011 0.00000 0.00003 0.00000 43 2PZ 0.00000 0.00000 -0.00007 0.00000 0.00003 44 3S -0.01052 0.00109 0.00000 -0.00052 0.00000 45 3PX 0.00002 -0.00014 0.00000 0.00030 0.00000 46 3PY 0.00003 0.00052 0.00000 -0.00012 0.00000 47 3PZ 0.00000 0.00000 0.00037 0.00000 -0.00018 48 4S 0.00089 -0.00662 0.00000 0.00465 0.00000 49 4PX -0.00003 0.00294 0.00000 -0.00228 0.00000 50 4PY -0.00002 0.00062 0.00000 -0.00073 0.00000 51 4PZ 0.00000 0.00000 -0.00187 0.00000 0.00103 52 5XX 0.00376 0.00007 0.00000 -0.00032 0.00000 53 5YY 0.00375 0.00030 0.00000 -0.00044 0.00000 54 5ZZ 0.00376 0.00043 0.00000 -0.00041 0.00000 55 5XY -0.00001 -0.00019 0.00000 0.00015 0.00000 56 5XZ 0.00000 0.00000 -0.00014 0.00000 -0.00001 57 5YZ 0.00000 0.00000 0.00016 0.00000 -0.00012 58 4 Cl 1S -0.49800 0.00002 0.00000 -0.00001 0.00000 59 2S -0.00758 0.00026 0.00000 -0.00023 0.00000 60 2PX 0.00001 0.00001 0.00000 -0.00004 0.00000 61 2PY -0.00002 0.00011 0.00000 -0.00003 0.00000 62 2PZ 0.00000 0.00000 -0.00007 0.00000 0.00003 63 3S 0.01052 0.00109 0.00000 -0.00052 0.00000 64 3PX -0.00002 -0.00014 0.00000 0.00030 0.00000 65 3PY 0.00003 -0.00052 0.00000 0.00012 0.00000 66 3PZ 0.00000 0.00000 0.00037 0.00000 -0.00018 67 4S -0.00089 -0.00662 0.00000 0.00465 0.00000 68 4PX 0.00003 0.00294 0.00000 -0.00228 0.00000 69 4PY -0.00002 -0.00062 0.00000 0.00073 0.00000 70 4PZ 0.00000 0.00000 -0.00187 0.00000 0.00103 71 5XX -0.00376 0.00007 0.00000 -0.00032 0.00000 72 5YY -0.00375 0.00030 0.00000 -0.00044 0.00000 73 5ZZ -0.00376 0.00043 0.00000 -0.00041 0.00000 74 5XY -0.00001 0.00019 0.00000 -0.00015 0.00000 75 5XZ 0.00000 0.00000 -0.00014 0.00000 -0.00001 76 5YZ 0.00000 0.00000 -0.00016 0.00000 0.00012 77 5 Cl 1S 0.49800 0.00002 0.00000 0.00001 0.00000 78 2S 0.00758 0.00026 0.00000 0.00023 0.00000 79 2PX 0.00001 -0.00001 0.00000 -0.00004 0.00000 80 2PY -0.00002 -0.00011 0.00000 -0.00003 0.00000 81 2PZ 0.00000 0.00000 -0.00007 0.00000 -0.00003 82 3S -0.01052 0.00109 0.00000 0.00052 0.00000 83 3PX -0.00002 0.00014 0.00000 0.00030 0.00000 84 3PY 0.00003 0.00052 0.00000 0.00012 0.00000 85 3PZ 0.00000 0.00000 0.00037 0.00000 0.00018 86 4S 0.00089 -0.00662 0.00000 -0.00465 0.00000 87 4PX 0.00003 -0.00294 0.00000 -0.00228 0.00000 88 4PY -0.00002 0.00062 0.00000 0.00073 0.00000 89 4PZ 0.00000 0.00000 -0.00187 0.00000 -0.00103 90 5XX 0.00376 0.00007 0.00000 0.00032 0.00000 91 5YY 0.00375 0.00030 0.00000 0.00044 0.00000 92 5ZZ 0.00376 0.00043 0.00000 0.00041 0.00000 93 5XY 0.00001 0.00019 0.00000 0.00015 0.00000 94 5XZ 0.00000 0.00000 0.00014 0.00000 -0.00001 95 5YZ 0.00000 0.00000 0.00016 0.00000 0.00012 96 6 Cl 1S -0.49800 0.00002 0.00000 0.00001 0.00000 97 2S -0.00758 0.00026 0.00000 0.00023 0.00000 98 2PX -0.00001 -0.00001 0.00000 -0.00004 0.00000 99 2PY -0.00002 0.00011 0.00000 0.00003 0.00000 100 2PZ 0.00000 0.00000 -0.00007 0.00000 -0.00003 101 3S 0.01052 0.00109 0.00000 0.00052 0.00000 102 3PX 0.00002 0.00014 0.00000 0.00030 0.00000 103 3PY 0.00003 -0.00052 0.00000 -0.00012 0.00000 104 3PZ 0.00000 0.00000 0.00037 0.00000 0.00018 105 4S -0.00089 -0.00662 0.00000 -0.00465 0.00000 106 4PX -0.00003 -0.00294 0.00000 -0.00228 0.00000 107 4PY -0.00002 -0.00062 0.00000 -0.00073 0.00000 108 4PZ 0.00000 0.00000 -0.00187 0.00000 -0.00103 109 5XX -0.00376 0.00007 0.00000 0.00032 0.00000 110 5YY -0.00375 0.00030 0.00000 0.00044 0.00000 111 5ZZ -0.00376 0.00043 0.00000 0.00041 0.00000 112 5XY 0.00001 -0.00019 0.00000 -0.00015 0.00000 113 5XZ 0.00000 0.00000 0.00014 0.00000 -0.00001 114 5YZ 0.00000 0.00000 -0.00016 0.00000 -0.00012 115 7 Br 1S 0.00000 -0.29753 -0.29782 0.00000 0.00000 116 2S 0.00000 0.82816 0.82633 0.00000 0.00000 117 3S 0.00000 -0.20712 -0.20100 0.00000 0.00000 118 4S 0.00000 -0.28973 -0.28559 0.00000 0.00000 119 5S 0.00000 -0.13065 -0.14060 0.00000 0.00000 120 6S 0.00000 -0.19669 -0.15202 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.69081 0.69085 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 -0.00037 -0.00036 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.04368 0.04354 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00072 0.00036 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 -0.01511 -0.01430 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 -0.00384 -0.00203 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.01336 0.00980 131 10PY 0.00001 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.01278 0.00446 0.00000 0.00000 133 11XX 0.00000 0.26432 0.25837 0.00000 0.00000 134 11YY 0.00000 0.26425 0.25820 0.00000 0.00000 135 11ZZ 0.00000 0.26423 0.25842 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00014 0.00008 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.08232 0.07269 0.00000 0.00000 140 12YY 0.00000 0.08288 0.07364 0.00000 0.00000 141 12ZZ 0.00000 0.08276 0.07245 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 -0.00118 -0.00069 144 12YZ 0.00001 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 -0.29753 0.29782 0.00000 0.00000 146 2S 0.00000 0.82816 -0.82633 0.00000 0.00000 147 3S 0.00000 -0.20712 0.20100 0.00000 0.00000 148 4S 0.00000 -0.28973 0.28559 0.00000 0.00000 149 5S 0.00000 -0.13065 0.14060 0.00000 0.00000 150 6S 0.00000 -0.19669 0.15202 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.69081 -0.69085 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00037 -0.00036 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.04368 -0.04354 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 -0.00072 0.00036 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 -0.01511 0.01430 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00384 -0.00203 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.01336 -0.00980 161 10PY 0.00001 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 -0.01278 0.00446 0.00000 0.00000 163 11XX 0.00000 0.26432 -0.25837 0.00000 0.00000 164 11YY 0.00000 0.26425 -0.25820 0.00000 0.00000 165 11ZZ 0.00000 0.26423 -0.25842 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 -0.00014 0.00008 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.08232 -0.07269 0.00000 0.00000 170 12YY 0.00000 0.08288 -0.07364 0.00000 0.00000 171 12ZZ 0.00000 0.08276 -0.07245 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00118 -0.00069 174 12YZ -0.00001 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (B1U)--O (AG)--O (B2U)--O (B3G)--O (B3U)--O Eigenvalues -- -56.45914 -56.45900 -56.45787 -56.45756 -56.16824 1 1 Al 1S 0.00000 -0.00015 0.00000 0.00000 0.70485 2 2S 0.00000 -0.00006 0.00000 0.00000 0.00894 3 2PX 0.00000 0.00006 0.00000 0.00000 -0.00005 4 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00362 0.00000 0.00000 -0.01910 7 3PX 0.00000 -0.00258 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00065 0.00000 0.00000 9 3PZ 0.00205 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00480 0.00000 0.00000 0.00245 11 4PX 0.00000 -0.00298 0.00000 0.00000 -0.00041 12 4PY 0.00000 0.00000 -0.00449 0.00000 0.00000 13 4PZ -0.00063 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.00010 0.00000 0.00000 0.00648 15 5YY 0.00000 -0.00058 0.00000 0.00000 0.00657 16 5ZZ 0.00000 -0.00104 0.00000 0.00000 0.00665 17 5XY 0.00000 0.00000 0.00015 0.00000 0.00000 18 5XZ -0.00025 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00038 0.00000 20 2 Al 1S 0.00000 -0.00015 0.00000 0.00000 -0.70485 21 2S 0.00000 -0.00006 0.00000 0.00000 -0.00894 22 2PX 0.00000 -0.00006 0.00000 0.00000 -0.00005 23 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00362 0.00000 0.00000 0.01910 26 3PX 0.00000 0.00258 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00065 0.00000 0.00000 28 3PZ 0.00205 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00480 0.00000 0.00000 -0.00245 30 4PX 0.00000 0.00298 0.00000 0.00000 -0.00041 31 4PY 0.00000 0.00000 -0.00449 0.00000 0.00000 32 4PZ -0.00063 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 -0.00010 0.00000 0.00000 -0.00648 34 5YY 0.00000 -0.00058 0.00000 0.00000 -0.00657 35 5ZZ 0.00000 -0.00104 0.00000 0.00000 -0.00665 36 5XY 0.00000 0.00000 -0.00015 0.00000 0.00000 37 5XZ 0.00025 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00038 0.00000 39 3 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 40 2S 0.00000 0.00002 -0.00013 0.00000 -0.00002 41 2PX 0.00000 -0.00001 0.00002 0.00000 -0.00002 42 2PY 0.00000 -0.00005 0.00005 0.00000 -0.00003 43 2PZ 0.00005 0.00000 0.00000 -0.00006 0.00000 44 3S 0.00000 0.00009 -0.00032 0.00000 0.00013 45 3PX 0.00000 0.00000 -0.00007 0.00000 0.00007 46 3PY 0.00000 0.00022 -0.00022 0.00000 0.00013 47 3PZ -0.00023 0.00000 0.00000 0.00028 0.00000 48 4S 0.00000 -0.00064 0.00298 0.00000 0.00065 49 4PX 0.00000 0.00075 -0.00049 0.00000 -0.00025 50 4PY 0.00000 -0.00028 0.00010 0.00000 -0.00054 51 4PZ 0.00040 0.00000 0.00000 -0.00049 0.00000 52 5XX 0.00000 -0.00011 -0.00016 0.00000 -0.00011 53 5YY 0.00000 0.00004 -0.00025 0.00000 -0.00019 54 5ZZ 0.00000 0.00001 -0.00022 0.00000 -0.00007 55 5XY 0.00000 -0.00007 0.00002 0.00000 -0.00009 56 5XZ -0.00003 0.00000 0.00000 0.00003 0.00000 57 5YZ 0.00003 0.00000 0.00000 -0.00001 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000 59 2S 0.00000 0.00002 0.00013 0.00000 -0.00002 60 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00002 61 2PY 0.00000 0.00005 0.00005 0.00000 0.00003 62 2PZ 0.00005 0.00000 0.00000 0.00006 0.00000 63 3S 0.00000 0.00009 0.00032 0.00000 0.00013 64 3PX 0.00000 0.00000 0.00007 0.00000 0.00007 65 3PY 0.00000 -0.00022 -0.00022 0.00000 -0.00013 66 3PZ -0.00023 0.00000 0.00000 -0.00028 0.00000 67 4S 0.00000 -0.00064 -0.00298 0.00000 0.00065 68 4PX 0.00000 0.00075 0.00049 0.00000 -0.00025 69 4PY 0.00000 0.00028 0.00010 0.00000 0.00054 70 4PZ 0.00040 0.00000 0.00000 0.00049 0.00000 71 5XX 0.00000 -0.00011 0.00016 0.00000 -0.00011 72 5YY 0.00000 0.00004 0.00025 0.00000 -0.00019 73 5ZZ 0.00000 0.00001 0.00022 0.00000 -0.00007 74 5XY 0.00000 0.00007 0.00002 0.00000 0.00009 75 5XZ -0.00003 0.00000 0.00000 -0.00003 0.00000 76 5YZ -0.00003 0.00000 0.00000 -0.00001 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2S 0.00000 0.00002 -0.00013 0.00000 0.00002 79 2PX 0.00000 0.00001 -0.00002 0.00000 -0.00002 80 2PY 0.00000 -0.00005 0.00005 0.00000 0.00003 81 2PZ 0.00005 0.00000 0.00000 -0.00006 0.00000 82 3S 0.00000 0.00009 -0.00032 0.00000 -0.00013 83 3PX 0.00000 0.00000 0.00007 0.00000 0.00007 84 3PY 0.00000 0.00022 -0.00022 0.00000 -0.00013 85 3PZ -0.00023 0.00000 0.00000 0.00028 0.00000 86 4S 0.00000 -0.00064 0.00298 0.00000 -0.00065 87 4PX 0.00000 -0.00075 0.00049 0.00000 -0.00025 88 4PY 0.00000 -0.00028 0.00010 0.00000 0.00054 89 4PZ 0.00040 0.00000 0.00000 -0.00049 0.00000 90 5XX 0.00000 -0.00011 -0.00016 0.00000 0.00011 91 5YY 0.00000 0.00004 -0.00025 0.00000 0.00019 92 5ZZ 0.00000 0.00001 -0.00022 0.00000 0.00007 93 5XY 0.00000 0.00007 -0.00002 0.00000 -0.00009 94 5XZ 0.00003 0.00000 0.00000 -0.00003 0.00000 95 5YZ 0.00003 0.00000 0.00000 -0.00001 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000 97 2S 0.00000 0.00002 0.00013 0.00000 0.00002 98 2PX 0.00000 0.00001 0.00002 0.00000 -0.00002 99 2PY 0.00000 0.00005 0.00005 0.00000 -0.00003 100 2PZ 0.00005 0.00000 0.00000 0.00006 0.00000 101 3S 0.00000 0.00009 0.00032 0.00000 -0.00013 102 3PX 0.00000 0.00000 -0.00007 0.00000 0.00007 103 3PY 0.00000 -0.00022 -0.00022 0.00000 0.00013 104 3PZ -0.00023 0.00000 0.00000 -0.00028 0.00000 105 4S 0.00000 -0.00064 -0.00298 0.00000 -0.00065 106 4PX 0.00000 -0.00075 -0.00049 0.00000 -0.00025 107 4PY 0.00000 0.00028 0.00010 0.00000 -0.00054 108 4PZ 0.00040 0.00000 0.00000 0.00049 0.00000 109 5XX 0.00000 -0.00011 0.00016 0.00000 0.00011 110 5YY 0.00000 0.00004 0.00025 0.00000 0.00019 111 5ZZ 0.00000 0.00001 0.00022 0.00000 0.00007 112 5XY 0.00000 -0.00007 -0.00002 0.00000 0.00009 113 5XZ 0.00003 0.00000 0.00000 0.00003 0.00000 114 5YZ -0.00003 0.00000 0.00000 -0.00001 0.00000 115 7 Br 1S -0.00001 0.00013 0.00000 0.00000 0.00000 116 2S 0.00096 0.00148 0.00000 0.00000 0.00000 117 3S -0.00229 -0.00432 0.00000 0.00000 0.00000 118 4S -0.00146 -0.00302 0.00000 0.00000 0.00000 119 5S 0.00337 0.00612 0.00000 0.00000 0.00000 120 6S -0.01353 -0.02752 0.00000 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006 122 7PY 0.00000 0.00000 0.69088 0.69093 0.00000 123 7PZ 0.69085 0.69087 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00001 125 8PY 0.00000 0.00000 0.04344 0.04326 0.00000 126 8PZ 0.04353 0.04346 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00006 128 9PY 0.00000 0.00000 -0.01376 -0.01284 0.00000 129 9PZ -0.01429 -0.01392 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 0.00039 131 10PY 0.00000 0.00000 0.00827 0.00572 0.00000 132 10PZ 0.00903 0.00988 0.00000 0.00000 0.00000 133 11XX 0.00219 0.00425 0.00000 0.00000 0.00000 134 11YY 0.00207 0.00417 0.00000 0.00000 0.00000 135 11ZZ 0.00231 0.00425 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 138 11YZ 0.00000 0.00000 0.00006 0.00002 0.00000 139 12XX 0.00381 0.00651 0.00000 0.00000 0.00000 140 12YY 0.00463 0.00708 0.00000 0.00000 0.00000 141 12ZZ 0.00289 0.00622 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 144 12YZ 0.00000 0.00000 -0.00057 -0.00019 0.00000 145 8 Br 1S 0.00001 0.00013 0.00000 0.00000 0.00000 146 2S -0.00096 0.00148 0.00000 0.00000 0.00000 147 3S 0.00229 -0.00432 0.00000 0.00000 0.00000 148 4S 0.00146 -0.00302 0.00000 0.00000 0.00000 149 5S -0.00337 0.00612 0.00000 0.00000 0.00000 150 6S 0.01353 -0.02752 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006 152 7PY 0.00000 0.00000 0.69088 -0.69093 0.00000 153 7PZ 0.69085 -0.69087 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00001 155 8PY 0.00000 0.00000 0.04344 -0.04326 0.00000 156 8PZ 0.04353 -0.04346 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00006 158 9PY 0.00000 0.00000 -0.01376 0.01284 0.00000 159 9PZ -0.01429 0.01392 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00039 161 10PY 0.00000 0.00000 0.00827 -0.00572 0.00000 162 10PZ 0.00903 -0.00988 0.00000 0.00000 0.00000 163 11XX -0.00219 0.00425 0.00000 0.00000 0.00000 164 11YY -0.00207 0.00417 0.00000 0.00000 0.00000 165 11ZZ -0.00231 0.00425 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00001 168 11YZ 0.00000 0.00000 -0.00006 0.00002 0.00000 169 12XX -0.00381 0.00651 0.00000 0.00000 0.00000 170 12YY -0.00463 0.00708 0.00000 0.00000 0.00000 171 12ZZ -0.00289 0.00622 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00003 174 12YZ 0.00000 0.00000 0.00057 -0.00019 0.00000 16 17 18 19 20 (AG)--O (B1G)--O (B3U)--O (AG)--O (B2U)--O Eigenvalues -- -56.16823 -9.46926 -9.46925 -9.46924 -9.46924 1 1 Al 1S 0.70485 0.00000 0.00000 0.00001 0.00000 2 2S 0.00893 0.00000 -0.00016 0.00002 0.00000 3 2PX -0.00004 0.00000 0.00007 0.00003 0.00000 4 2PY 0.00000 0.00006 0.00000 0.00000 0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01909 0.00000 -0.00015 0.00056 0.00000 7 3PX 0.00025 0.00000 0.00026 0.00029 0.00000 8 3PY 0.00000 0.00047 0.00000 0.00000 0.00045 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00138 0.00000 0.01079 0.00672 0.00000 11 4PX 0.00027 0.00000 -0.00107 0.00088 0.00000 12 4PY 0.00000 0.00671 0.00000 0.00000 0.00329 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00649 0.00000 -0.00006 -0.00005 0.00000 15 5YY 0.00654 0.00000 -0.00048 -0.00039 0.00000 16 5ZZ 0.00653 0.00000 -0.00015 -0.00007 0.00000 17 5XY 0.00000 -0.00011 0.00000 0.00000 -0.00025 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 Al 1S 0.70485 0.00000 0.00000 0.00001 0.00000 21 2S 0.00893 0.00000 0.00016 0.00002 0.00000 22 2PX 0.00004 0.00000 0.00007 -0.00003 0.00000 23 2PY 0.00000 -0.00006 0.00000 0.00000 0.00006 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.01909 0.00000 0.00015 0.00056 0.00000 26 3PX -0.00025 0.00000 0.00026 -0.00029 0.00000 27 3PY 0.00000 -0.00047 0.00000 0.00000 0.00045 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00138 0.00000 -0.01079 0.00672 0.00000 30 4PX -0.00027 0.00000 -0.00107 -0.00088 0.00000 31 4PY 0.00000 -0.00671 0.00000 0.00000 0.00329 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00649 0.00000 0.00006 -0.00005 0.00000 34 5YY 0.00654 0.00000 0.00048 -0.00039 0.00000 35 5ZZ 0.00653 0.00000 0.00015 -0.00007 0.00000 36 5XY 0.00000 -0.00011 0.00000 0.00000 0.00025 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 -0.14230 -0.14231 -0.14231 -0.14231 40 2S -0.00002 0.51130 0.51127 0.51125 0.51120 41 2PX -0.00001 -0.00096 -0.00098 -0.00098 -0.00096 42 2PY -0.00002 -0.00163 -0.00161 -0.00161 -0.00163 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00014 0.03799 0.03787 0.03782 0.03767 45 3PX 0.00005 -0.00046 -0.00036 -0.00031 -0.00046 46 3PY 0.00011 -0.00046 -0.00056 -0.00055 -0.00044 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 0.00063 -0.01147 -0.01061 -0.01009 -0.00918 49 4PX -0.00031 0.00148 0.00110 0.00080 0.00117 50 4PY -0.00048 0.00105 0.00175 0.00168 0.00079 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX -0.00008 -0.00789 -0.00790 -0.00794 -0.00808 53 5YY -0.00018 -0.00772 -0.00788 -0.00794 -0.00792 54 5ZZ -0.00005 -0.00788 -0.00796 -0.00799 -0.00805 55 5XY -0.00008 0.00004 0.00005 0.00005 0.00006 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.14230 -0.14231 -0.14231 0.14231 59 2S -0.00002 -0.51130 0.51127 0.51125 -0.51120 60 2PX -0.00001 0.00096 -0.00098 -0.00098 0.00096 61 2PY 0.00002 -0.00163 0.00161 0.00161 -0.00163 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00014 -0.03799 0.03787 0.03782 -0.03767 64 3PX 0.00005 0.00046 -0.00036 -0.00031 0.00046 65 3PY -0.00011 -0.00046 0.00056 0.00055 -0.00044 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00063 0.01147 -0.01061 -0.01009 0.00918 68 4PX -0.00031 -0.00148 0.00110 0.00080 -0.00117 69 4PY 0.00048 0.00105 -0.00175 -0.00168 0.00079 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XX -0.00008 0.00789 -0.00790 -0.00794 0.00808 72 5YY -0.00018 0.00772 -0.00788 -0.00794 0.00792 73 5ZZ -0.00005 0.00788 -0.00796 -0.00799 0.00805 74 5XY 0.00008 0.00004 -0.00005 -0.00005 0.00006 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.14230 0.14231 -0.14231 -0.14231 78 2S -0.00002 -0.51130 -0.51127 0.51125 0.51120 79 2PX 0.00001 -0.00096 -0.00098 0.00098 0.00096 80 2PY -0.00002 0.00163 0.00161 -0.00161 -0.00163 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00014 -0.03799 -0.03787 0.03782 0.03767 83 3PX -0.00005 -0.00046 -0.00036 0.00031 0.00046 84 3PY 0.00011 0.00046 0.00056 -0.00055 -0.00044 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00063 0.01147 0.01061 -0.01009 -0.00918 87 4PX 0.00031 0.00148 0.00110 -0.00080 -0.00117 88 4PY -0.00048 -0.00105 -0.00175 0.00168 0.00079 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX -0.00008 0.00789 0.00790 -0.00794 -0.00808 91 5YY -0.00018 0.00772 0.00788 -0.00794 -0.00792 92 5ZZ -0.00005 0.00788 0.00796 -0.00799 -0.00805 93 5XY 0.00008 0.00004 0.00005 -0.00005 -0.00006 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 -0.14230 0.14231 -0.14231 0.14231 97 2S -0.00002 0.51130 -0.51127 0.51125 -0.51120 98 2PX 0.00001 0.00096 -0.00098 0.00098 -0.00096 99 2PY 0.00002 0.00163 -0.00161 0.00161 -0.00163 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00014 0.03799 -0.03787 0.03782 -0.03767 102 3PX -0.00005 0.00046 -0.00036 0.00031 -0.00046 103 3PY -0.00011 0.00046 -0.00056 0.00055 -0.00044 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00063 -0.01147 0.01061 -0.01009 0.00918 106 4PX 0.00031 -0.00148 0.00110 -0.00080 0.00117 107 4PY 0.00048 -0.00105 0.00175 -0.00168 0.00079 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX -0.00008 -0.00789 0.00790 -0.00794 0.00808 110 5YY -0.00018 -0.00772 0.00788 -0.00794 0.00792 111 5ZZ -0.00005 -0.00788 0.00796 -0.00799 0.00805 112 5XY -0.00008 0.00004 -0.00005 0.00005 -0.00006 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 116 2S -0.00004 0.00000 0.00000 0.00011 0.00000 117 3S 0.00020 0.00000 0.00000 -0.00031 0.00000 118 4S -0.00005 0.00000 0.00000 -0.00005 0.00000 119 5S -0.00115 0.00000 0.00000 0.00245 0.00000 120 6S 0.00394 0.00000 0.00000 -0.00746 0.00000 121 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 123 7PZ 0.00023 0.00000 0.00000 0.00001 0.00000 124 8PX 0.00000 0.00000 -0.00007 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 -0.00004 126 8PZ -0.00003 0.00000 0.00000 -0.00002 0.00000 127 9PX 0.00000 0.00000 0.00051 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00030 129 9PZ 0.00015 0.00000 0.00000 0.00004 0.00000 130 10PX 0.00000 0.00000 -0.00254 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 -0.00124 132 10PZ -0.00111 0.00000 0.00000 0.00080 0.00000 133 11XX -0.00013 0.00000 0.00000 0.00024 0.00000 134 11YY -0.00012 0.00000 0.00000 0.00020 0.00000 135 11ZZ -0.00013 0.00000 0.00000 0.00022 0.00000 136 11XY 0.00000 0.00005 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 139 12XX -0.00071 0.00000 0.00000 0.00112 0.00000 140 12YY -0.00086 0.00000 0.00000 0.00143 0.00000 141 12ZZ -0.00070 0.00000 0.00000 0.00123 0.00000 142 12XY 0.00000 -0.00041 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00028 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00025 145 8 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 146 2S -0.00004 0.00000 0.00000 0.00011 0.00000 147 3S 0.00020 0.00000 0.00000 -0.00031 0.00000 148 4S -0.00005 0.00000 0.00000 -0.00005 0.00000 149 5S -0.00115 0.00000 0.00000 0.00245 0.00000 150 6S 0.00394 0.00000 0.00000 -0.00746 0.00000 151 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 153 7PZ -0.00023 0.00000 0.00000 -0.00001 0.00000 154 8PX 0.00000 0.00000 -0.00007 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 -0.00004 156 8PZ 0.00003 0.00000 0.00000 0.00002 0.00000 157 9PX 0.00000 0.00000 0.00051 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00030 159 9PZ -0.00015 0.00000 0.00000 -0.00004 0.00000 160 10PX 0.00000 0.00000 -0.00254 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 -0.00124 162 10PZ 0.00111 0.00000 0.00000 -0.00080 0.00000 163 11XX -0.00013 0.00000 0.00000 0.00024 0.00000 164 11YY -0.00012 0.00000 0.00000 0.00020 0.00000 165 11ZZ -0.00013 0.00000 0.00000 0.00022 0.00000 166 11XY 0.00000 0.00005 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00002 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00003 169 12XX -0.00071 0.00000 0.00000 0.00112 0.00000 170 12YY -0.00086 0.00000 0.00000 0.00143 0.00000 171 12ZZ -0.00070 0.00000 0.00000 0.00123 0.00000 172 12XY 0.00000 -0.00041 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 -0.00028 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00025 21 22 23 24 25 (AG)--O (B1U)--O (B2U)--O (B1G)--O (B3U)--O Eigenvalues -- -8.65237 -8.65176 -7.22964 -7.22964 -7.22962 1 1 Al 1S -0.00005 0.00000 0.00000 0.00000 -0.00003 2 2S 0.00022 0.00000 0.00000 0.00000 -0.00006 3 2PX 0.00025 0.00000 0.00000 0.00000 -0.00020 4 2PY 0.00000 0.00000 -0.00033 -0.00031 0.00000 5 2PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 6 3S -0.00311 0.00000 0.00000 0.00000 -0.00401 7 3PX 0.00349 0.00000 0.00000 0.00000 0.00057 8 3PY 0.00000 0.00000 0.00120 0.00109 0.00000 9 3PZ 0.00000 -0.00029 0.00000 0.00000 0.00000 10 4S -0.03759 0.00000 0.00000 0.00000 -0.00499 11 4PX 0.01465 0.00000 0.00000 0.00000 0.00218 12 4PY 0.00000 0.00000 0.00033 0.00041 0.00000 13 4PZ 0.00000 -0.01449 0.00000 0.00000 0.00000 14 5XX 0.00153 0.00000 0.00000 0.00000 0.00128 15 5YY -0.00007 0.00000 0.00000 0.00000 0.00316 16 5ZZ 0.00257 0.00000 0.00000 0.00000 0.00072 17 5XY 0.00000 0.00000 0.00171 0.00179 0.00000 18 5XZ 0.00000 -0.00168 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S -0.00005 0.00000 0.00000 0.00000 0.00003 21 2S 0.00022 0.00000 0.00000 0.00000 0.00006 22 2PX -0.00025 0.00000 0.00000 0.00000 -0.00020 23 2PY 0.00000 0.00000 -0.00033 0.00031 0.00000 24 2PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 25 3S -0.00311 0.00000 0.00000 0.00000 0.00401 26 3PX -0.00349 0.00000 0.00000 0.00000 0.00057 27 3PY 0.00000 0.00000 0.00120 -0.00109 0.00000 28 3PZ 0.00000 -0.00029 0.00000 0.00000 0.00000 29 4S -0.03759 0.00000 0.00000 0.00000 0.00499 30 4PX -0.01465 0.00000 0.00000 0.00000 0.00218 31 4PY 0.00000 0.00000 0.00033 -0.00041 0.00000 32 4PZ 0.00000 -0.01449 0.00000 0.00000 0.00000 33 5XX 0.00153 0.00000 0.00000 0.00000 -0.00128 34 5YY -0.00007 0.00000 0.00000 0.00000 -0.00316 35 5ZZ 0.00257 0.00000 0.00000 0.00000 -0.00072 36 5XY 0.00000 0.00000 -0.00171 0.00179 0.00000 37 5XZ 0.00000 0.00168 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S -0.00004 0.00000 -0.00059 -0.00058 -0.00059 40 2S -0.00033 0.00000 0.00214 0.00215 0.00209 41 2PX -0.00002 0.00000 0.25202 0.25195 0.25411 42 2PY 0.00013 0.00000 0.42638 0.42642 0.42517 43 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 44 3S -0.00161 0.00000 0.00001 0.00003 -0.00015 45 3PX 0.00022 0.00000 0.00761 0.00759 0.00785 46 3PY -0.00070 0.00000 0.01306 0.01305 0.01276 47 3PZ 0.00000 -0.00053 0.00000 0.00000 0.00000 48 4S 0.00946 0.00000 -0.00033 -0.00042 0.00118 49 4PX -0.00427 0.00000 -0.00191 -0.00188 -0.00279 50 4PY -0.00090 0.00000 -0.00354 -0.00351 -0.00362 51 4PZ 0.00000 0.00282 0.00000 0.00000 0.00000 52 5XX -0.00009 0.00000 -0.00011 -0.00009 -0.00022 53 5YY -0.00042 0.00000 -0.00051 -0.00050 -0.00051 54 5ZZ -0.00056 0.00000 0.00003 0.00004 -0.00001 55 5XY 0.00027 0.00000 -0.00036 -0.00036 -0.00033 56 5XZ 0.00000 0.00014 0.00000 0.00000 0.00000 57 5YZ 0.00000 -0.00023 0.00000 0.00000 0.00000 58 4 Cl 1S -0.00004 0.00000 0.00059 0.00058 -0.00059 59 2S -0.00033 0.00000 -0.00214 -0.00215 0.00209 60 2PX -0.00002 0.00000 -0.25202 -0.25195 0.25411 61 2PY -0.00013 0.00000 0.42638 0.42642 -0.42517 62 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 63 3S -0.00161 0.00000 -0.00001 -0.00003 -0.00015 64 3PX 0.00022 0.00000 -0.00761 -0.00759 0.00785 65 3PY 0.00070 0.00000 0.01306 0.01305 -0.01276 66 3PZ 0.00000 -0.00053 0.00000 0.00000 0.00000 67 4S 0.00946 0.00000 0.00033 0.00042 0.00118 68 4PX -0.00427 0.00000 0.00191 0.00188 -0.00279 69 4PY 0.00090 0.00000 -0.00354 -0.00351 0.00362 70 4PZ 0.00000 0.00282 0.00000 0.00000 0.00000 71 5XX -0.00009 0.00000 0.00011 0.00009 -0.00022 72 5YY -0.00042 0.00000 0.00051 0.00050 -0.00051 73 5ZZ -0.00056 0.00000 -0.00003 -0.00004 -0.00001 74 5XY -0.00027 0.00000 -0.00036 -0.00036 0.00033 75 5XZ 0.00000 0.00014 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00023 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00004 0.00000 -0.00059 0.00058 0.00059 78 2S -0.00033 0.00000 0.00214 -0.00215 -0.00209 79 2PX 0.00002 0.00000 -0.25202 0.25195 0.25411 80 2PY 0.00013 0.00000 0.42638 -0.42642 -0.42517 81 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 82 3S -0.00161 0.00000 0.00001 -0.00003 0.00015 83 3PX -0.00022 0.00000 -0.00761 0.00759 0.00785 84 3PY -0.00070 0.00000 0.01306 -0.01305 -0.01276 85 3PZ 0.00000 -0.00053 0.00000 0.00000 0.00000 86 4S 0.00946 0.00000 -0.00033 0.00042 -0.00118 87 4PX 0.00427 0.00000 0.00191 -0.00188 -0.00279 88 4PY -0.00090 0.00000 -0.00354 0.00351 0.00362 89 4PZ 0.00000 0.00282 0.00000 0.00000 0.00000 90 5XX -0.00009 0.00000 -0.00011 0.00009 0.00022 91 5YY -0.00042 0.00000 -0.00051 0.00050 0.00051 92 5ZZ -0.00056 0.00000 0.00003 -0.00004 0.00001 93 5XY -0.00027 0.00000 0.00036 -0.00036 -0.00033 94 5XZ 0.00000 -0.00014 0.00000 0.00000 0.00000 95 5YZ 0.00000 -0.00023 0.00000 0.00000 0.00000 96 6 Cl 1S -0.00004 0.00000 0.00059 -0.00058 0.00059 97 2S -0.00033 0.00000 -0.00214 0.00215 -0.00209 98 2PX 0.00002 0.00000 0.25202 -0.25195 0.25411 99 2PY -0.00013 0.00000 0.42638 -0.42642 0.42517 100 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 101 3S -0.00161 0.00000 -0.00001 0.00003 0.00015 102 3PX -0.00022 0.00000 0.00761 -0.00759 0.00785 103 3PY 0.00070 0.00000 0.01306 -0.01305 0.01276 104 3PZ 0.00000 -0.00053 0.00000 0.00000 0.00000 105 4S 0.00946 0.00000 0.00033 -0.00042 -0.00118 106 4PX 0.00427 0.00000 -0.00191 0.00188 -0.00279 107 4PY 0.00090 0.00000 -0.00354 0.00351 -0.00362 108 4PZ 0.00000 0.00282 0.00000 0.00000 0.00000 109 5XX -0.00009 0.00000 0.00011 -0.00009 0.00022 110 5YY -0.00042 0.00000 0.00051 -0.00050 0.00051 111 5ZZ -0.00056 0.00000 -0.00003 0.00004 0.00001 112 5XY 0.00027 0.00000 0.00036 -0.00036 0.00033 113 5XZ 0.00000 -0.00014 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00023 0.00000 0.00000 0.00000 115 7 Br 1S 0.11847 0.11858 0.00000 0.00000 0.00000 116 2S -0.66633 -0.66537 0.00000 0.00000 0.00000 117 3S 0.61838 0.61465 0.00000 0.00000 0.00000 118 4S 0.88023 0.88042 0.00000 0.00000 0.00000 119 5S 0.18178 0.19868 0.00000 0.00000 0.00000 120 6S 0.27676 0.21852 0.00000 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00001 122 7PY 0.00000 0.00000 0.00002 0.00000 0.00000 123 7PZ 0.00126 0.00113 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 -0.00002 125 8PY 0.00000 0.00000 -0.00006 0.00000 0.00000 126 8PZ -0.00332 -0.00289 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00006 128 9PY 0.00000 0.00000 0.00041 0.00000 0.00000 129 9PZ 0.00507 0.00270 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 0.00111 131 10PY 0.00000 0.00000 -0.00089 0.00000 0.00000 132 10PZ -0.01817 -0.00652 0.00000 0.00000 0.00000 133 11XX -0.31454 -0.31183 0.00000 0.00000 0.00000 134 11YY -0.31524 -0.31240 0.00000 0.00000 0.00000 135 11ZZ -0.31453 -0.31201 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00004 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00002 138 11YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 139 12XX -0.11450 -0.10300 0.00000 0.00000 0.00000 140 12YY -0.11535 -0.10448 0.00000 0.00000 0.00000 141 12ZZ -0.11502 -0.10270 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 -0.00030 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 -0.00028 144 12YZ 0.00000 0.00000 0.00013 0.00000 0.00000 145 8 Br 1S 0.11847 -0.11858 0.00000 0.00000 0.00000 146 2S -0.66633 0.66537 0.00000 0.00000 0.00000 147 3S 0.61838 -0.61465 0.00000 0.00000 0.00000 148 4S 0.88023 -0.88042 0.00000 0.00000 0.00000 149 5S 0.18178 -0.19868 0.00000 0.00000 0.00000 150 6S 0.27676 -0.21852 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00001 152 7PY 0.00000 0.00000 0.00002 0.00000 0.00000 153 7PZ -0.00126 0.00113 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 -0.00002 155 8PY 0.00000 0.00000 -0.00006 0.00000 0.00000 156 8PZ 0.00332 -0.00289 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00006 158 9PY 0.00000 0.00000 0.00041 0.00000 0.00000 159 9PZ -0.00507 0.00270 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00111 161 10PY 0.00000 0.00000 -0.00089 0.00000 0.00000 162 10PZ 0.01817 -0.00652 0.00000 0.00000 0.00000 163 11XX -0.31454 0.31183 0.00000 0.00000 0.00000 164 11YY -0.31524 0.31240 0.00000 0.00000 0.00000 165 11ZZ -0.31453 0.31201 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00004 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 168 11YZ 0.00000 0.00000 0.00002 0.00000 0.00000 169 12XX -0.11450 0.10300 0.00000 0.00000 0.00000 170 12YY -0.11535 0.10448 0.00000 0.00000 0.00000 171 12ZZ -0.11502 0.10270 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 -0.00030 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00028 174 12YZ 0.00000 0.00000 -0.00013 0.00000 0.00000 26 27 28 29 30 (AG)--O (B2G)--O (B1U)--O (B3G)--O (AU)--O Eigenvalues -- -7.22962 -7.22504 -7.22504 -7.22502 -7.22501 1 1 Al 1S -0.00003 0.00000 0.00000 0.00000 0.00000 2 2S -0.00019 0.00000 0.00000 0.00000 0.00000 3 2PX -0.00015 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00004 0.00007 0.00000 0.00000 6 3S -0.00461 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00030 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00001 -0.00022 0.00000 0.00000 10 4S -0.00127 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00026 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00411 0.00361 0.00000 0.00000 14 5XX 0.00148 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00312 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00061 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00025 -0.00009 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00014 -0.00005 20 2 Al 1S -0.00003 0.00000 0.00000 0.00000 0.00000 21 2S -0.00019 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00015 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00004 0.00007 0.00000 0.00000 25 3S -0.00461 0.00000 0.00000 0.00000 0.00000 26 3PX -0.00030 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 -0.00001 -0.00022 0.00000 0.00000 29 4S -0.00127 0.00000 0.00000 0.00000 0.00000 30 4PX -0.00026 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 -0.00411 0.00361 0.00000 0.00000 33 5XX 0.00148 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00312 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00061 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00025 0.00009 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00014 0.00005 39 3 Cl 1S -0.00059 0.00000 0.00000 0.00000 0.00000 40 2S 0.00211 0.00000 0.00000 0.00000 0.00000 41 2PX 0.25383 0.00000 0.00000 0.00000 0.00000 42 2PY 0.42534 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.49544 0.49544 0.49551 0.49552 44 3S -0.00010 0.00000 0.00000 0.00000 0.00000 45 3PX 0.00778 0.00000 0.00000 0.00000 0.00000 46 3PY 0.01277 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.01464 0.01463 0.01428 0.01424 48 4S 0.00074 0.00000 0.00000 0.00000 0.00000 49 4PX -0.00244 0.00000 0.00000 0.00000 0.00000 50 4PY -0.00361 0.00000 0.00000 0.00000 0.00000 51 4PZ 0.00000 -0.00523 -0.00517 -0.00398 -0.00392 52 5XX -0.00020 0.00000 0.00000 0.00000 0.00000 53 5YY -0.00047 0.00000 0.00000 0.00000 0.00000 54 5ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 55 5XY -0.00034 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 -0.00004 -0.00003 -0.00008 -0.00008 57 5YZ 0.00000 -0.00005 -0.00005 -0.00012 -0.00012 58 4 Cl 1S -0.00059 0.00000 0.00000 0.00000 0.00000 59 2S 0.00211 0.00000 0.00000 0.00000 0.00000 60 2PX 0.25383 0.00000 0.00000 0.00000 0.00000 61 2PY -0.42534 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.49544 0.49544 -0.49551 -0.49552 63 3S -0.00010 0.00000 0.00000 0.00000 0.00000 64 3PX 0.00778 0.00000 0.00000 0.00000 0.00000 65 3PY -0.01277 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.01464 0.01463 -0.01428 -0.01424 67 4S 0.00074 0.00000 0.00000 0.00000 0.00000 68 4PX -0.00244 0.00000 0.00000 0.00000 0.00000 69 4PY 0.00361 0.00000 0.00000 0.00000 0.00000 70 4PZ 0.00000 -0.00523 -0.00517 0.00398 0.00392 71 5XX -0.00020 0.00000 0.00000 0.00000 0.00000 72 5YY -0.00047 0.00000 0.00000 0.00000 0.00000 73 5ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00034 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 -0.00004 -0.00003 0.00008 0.00008 76 5YZ 0.00000 0.00005 0.00005 -0.00012 -0.00012 77 5 Cl 1S -0.00059 0.00000 0.00000 0.00000 0.00000 78 2S 0.00211 0.00000 0.00000 0.00000 0.00000 79 2PX -0.25383 0.00000 0.00000 0.00000 0.00000 80 2PY 0.42534 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 -0.49544 0.49544 0.49551 -0.49552 82 3S -0.00010 0.00000 0.00000 0.00000 0.00000 83 3PX -0.00778 0.00000 0.00000 0.00000 0.00000 84 3PY 0.01277 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 -0.01464 0.01463 0.01428 -0.01424 86 4S 0.00074 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00244 0.00000 0.00000 0.00000 0.00000 88 4PY -0.00361 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00523 -0.00517 -0.00398 0.00392 90 5XX -0.00020 0.00000 0.00000 0.00000 0.00000 91 5YY -0.00047 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00034 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 -0.00004 0.00003 0.00008 -0.00008 95 5YZ 0.00000 0.00005 -0.00005 -0.00012 0.00012 96 6 Cl 1S -0.00059 0.00000 0.00000 0.00000 0.00000 97 2S 0.00211 0.00000 0.00000 0.00000 0.00000 98 2PX -0.25383 0.00000 0.00000 0.00000 0.00000 99 2PY -0.42534 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 -0.49544 0.49544 -0.49551 0.49552 101 3S -0.00010 0.00000 0.00000 0.00000 0.00000 102 3PX -0.00778 0.00000 0.00000 0.00000 0.00000 103 3PY -0.01277 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 -0.01464 0.01463 -0.01428 0.01424 105 4S 0.00074 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00244 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00361 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00523 -0.00517 0.00398 -0.00392 109 5XX -0.00020 0.00000 0.00000 0.00000 0.00000 110 5YY -0.00047 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 112 5XY -0.00034 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 -0.00004 0.00003 -0.00008 0.00008 114 5YZ 0.00000 -0.00005 0.00005 -0.00012 0.00012 115 7 Br 1S 0.00001 0.00000 0.00001 0.00000 0.00000 116 2S 0.00005 0.00000 0.00005 0.00000 0.00000 117 3S -0.00027 0.00000 -0.00026 0.00000 0.00000 118 4S 0.00008 0.00000 0.00003 0.00000 0.00000 119 5S -0.00008 0.00000 0.00177 0.00000 0.00000 120 6S -0.00021 0.00000 -0.00609 0.00000 0.00000 121 7PX 0.00000 0.00001 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 -0.00002 0.00000 123 7PZ -0.00001 0.00000 0.00001 0.00000 0.00000 124 8PX 0.00000 -0.00003 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00007 0.00000 126 8PZ 0.00005 0.00000 -0.00005 0.00000 0.00000 127 9PX 0.00000 0.00026 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 -0.00044 0.00000 129 9PZ -0.00028 0.00000 0.00033 0.00000 0.00000 130 10PX 0.00000 -0.00151 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00082 0.00000 132 10PZ -0.00022 0.00000 -0.00046 0.00000 0.00000 133 11XX 0.00019 0.00000 0.00021 0.00000 0.00000 134 11YY 0.00021 0.00000 0.00020 0.00000 0.00000 135 11ZZ 0.00017 0.00000 0.00018 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 -0.00005 137 11XZ 0.00000 0.00001 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00002 0.00000 139 12XX 0.00056 0.00000 0.00087 0.00000 0.00000 140 12YY 0.00036 0.00000 0.00100 0.00000 0.00000 141 12ZZ 0.00071 0.00000 0.00113 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00029 143 12XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 -0.00014 0.00000 145 8 Br 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 146 2S 0.00005 0.00000 -0.00005 0.00000 0.00000 147 3S -0.00027 0.00000 0.00026 0.00000 0.00000 148 4S 0.00008 0.00000 -0.00003 0.00000 0.00000 149 5S -0.00008 0.00000 -0.00177 0.00000 0.00000 150 6S -0.00021 0.00000 0.00609 0.00000 0.00000 151 7PX 0.00000 -0.00001 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00002 0.00000 153 7PZ 0.00001 0.00000 0.00001 0.00000 0.00000 154 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 -0.00007 0.00000 156 8PZ -0.00005 0.00000 -0.00005 0.00000 0.00000 157 9PX 0.00000 -0.00026 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00044 0.00000 159 9PZ 0.00028 0.00000 0.00033 0.00000 0.00000 160 10PX 0.00000 0.00151 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 -0.00082 0.00000 162 10PZ 0.00022 0.00000 -0.00046 0.00000 0.00000 163 11XX 0.00019 0.00000 -0.00021 0.00000 0.00000 164 11YY 0.00021 0.00000 -0.00020 0.00000 0.00000 165 11ZZ 0.00017 0.00000 -0.00018 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00005 167 11XZ 0.00000 0.00001 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00002 0.00000 169 12XX 0.00056 0.00000 -0.00087 0.00000 0.00000 170 12YY 0.00036 0.00000 -0.00100 0.00000 0.00000 171 12ZZ 0.00071 0.00000 -0.00113 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 -0.00029 173 12XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 -0.00014 0.00000 31 32 33 34 35 (B3U)--O (AG)--O (B2U)--O (B1G)--O (B3U)--O Eigenvalues -- -7.22480 -7.22479 -7.22478 -7.22477 -6.59870 1 1 Al 1S 0.00003 0.00001 0.00000 0.00000 -0.00002 2 2S 0.00047 0.00008 0.00000 0.00000 -0.00042 3 2PX 0.00003 0.00007 0.00000 0.00000 -0.00011 4 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00338 0.00093 0.00000 0.00000 -0.00207 7 3PX -0.00034 -0.00023 0.00000 0.00000 0.00015 8 3PY 0.00000 0.00000 -0.00026 -0.00027 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.01348 -0.00157 0.00000 0.00000 0.01674 11 4PX 0.01151 0.00477 0.00000 0.00000 -0.00718 12 4PY 0.00000 0.00000 -0.00242 -0.00264 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00038 -0.00019 0.00000 0.00000 -0.00034 15 5YY 0.00008 0.00014 0.00000 0.00000 0.00020 16 5ZZ -0.00014 -0.00049 0.00000 0.00000 0.00014 17 5XY 0.00000 0.00000 -0.00033 -0.00020 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 Al 1S -0.00003 0.00001 0.00000 0.00000 0.00002 21 2S -0.00047 0.00008 0.00000 0.00000 0.00042 22 2PX 0.00003 -0.00007 0.00000 0.00000 -0.00011 23 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00338 0.00093 0.00000 0.00000 0.00207 26 3PX -0.00034 0.00023 0.00000 0.00000 0.00015 27 3PY 0.00000 0.00000 -0.00026 0.00027 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.01348 -0.00157 0.00000 0.00000 -0.01674 30 4PX 0.01151 -0.00477 0.00000 0.00000 -0.00718 31 4PY 0.00000 0.00000 -0.00242 0.00264 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00038 -0.00019 0.00000 0.00000 0.00034 34 5YY -0.00008 0.00014 0.00000 0.00000 -0.00020 35 5ZZ 0.00014 -0.00049 0.00000 0.00000 -0.00014 36 5XY 0.00000 0.00000 0.00033 -0.00020 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 -0.00002 -0.00001 0.00001 40 2S 0.00000 0.00003 -0.00005 -0.00004 0.00014 41 2PX 0.42520 0.42541 0.42655 0.42661 0.00003 42 2PY -0.25422 -0.25394 -0.25208 -0.25201 -0.00003 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S -0.00001 0.00008 -0.00031 -0.00026 0.00046 45 3PX 0.01286 0.01267 0.01245 0.01237 -0.00019 46 3PY -0.00742 -0.00737 -0.00745 -0.00742 0.00009 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 0.00014 -0.00076 0.00187 0.00178 -0.00322 49 4PX -0.00572 -0.00470 -0.00416 -0.00397 0.00155 50 4PY 0.00252 0.00250 0.00212 0.00211 0.00052 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX -0.00007 -0.00003 -0.00020 -0.00019 0.00016 53 5YY -0.00002 0.00006 -0.00002 -0.00002 0.00023 54 5ZZ -0.00003 -0.00001 -0.00013 -0.00010 0.00023 55 5XY 0.00001 -0.00003 -0.00001 -0.00002 -0.00009 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00002 0.00001 0.00001 59 2S 0.00000 0.00003 0.00005 0.00004 0.00014 60 2PX 0.42520 0.42541 -0.42655 -0.42661 0.00003 61 2PY 0.25422 0.25394 -0.25208 -0.25201 0.00003 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.00001 0.00008 0.00031 0.00026 0.00046 64 3PX 0.01286 0.01267 -0.01245 -0.01237 -0.00019 65 3PY 0.00742 0.00737 -0.00745 -0.00742 -0.00009 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00014 -0.00076 -0.00187 -0.00178 -0.00322 68 4PX -0.00572 -0.00470 0.00416 0.00397 0.00155 69 4PY -0.00252 -0.00250 0.00212 0.00211 -0.00052 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XX -0.00007 -0.00003 0.00020 0.00019 0.00016 72 5YY -0.00002 0.00006 0.00002 0.00002 0.00023 73 5ZZ -0.00003 -0.00001 0.00013 0.00010 0.00023 74 5XY -0.00001 0.00003 -0.00001 -0.00002 0.00009 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00002 0.00001 -0.00001 78 2S 0.00000 0.00003 -0.00005 0.00004 -0.00014 79 2PX 0.42520 -0.42541 -0.42655 0.42661 0.00003 80 2PY 0.25422 -0.25394 -0.25208 0.25201 0.00003 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00001 0.00008 -0.00031 0.00026 -0.00046 83 3PX 0.01286 -0.01267 -0.01245 0.01237 -0.00019 84 3PY 0.00742 -0.00737 -0.00745 0.00742 -0.00009 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00014 -0.00076 0.00187 -0.00178 0.00322 87 4PX -0.00572 0.00470 0.00416 -0.00397 0.00155 88 4PY -0.00252 0.00250 0.00212 -0.00211 -0.00052 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00007 -0.00003 -0.00020 0.00019 -0.00016 91 5YY 0.00002 0.00006 -0.00002 0.00002 -0.00023 92 5ZZ 0.00003 -0.00001 -0.00013 0.00010 -0.00023 93 5XY 0.00001 0.00003 0.00001 -0.00002 -0.00009 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00002 -0.00001 -0.00001 97 2S 0.00000 0.00003 0.00005 -0.00004 -0.00014 98 2PX 0.42520 -0.42541 0.42655 -0.42661 0.00003 99 2PY -0.25422 0.25394 -0.25208 0.25201 -0.00003 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00001 0.00008 0.00031 -0.00026 -0.00046 102 3PX 0.01286 -0.01267 0.01245 -0.01237 -0.00019 103 3PY -0.00742 0.00737 -0.00745 0.00742 0.00009 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S -0.00014 -0.00076 -0.00187 0.00178 0.00322 106 4PX -0.00572 0.00470 -0.00416 0.00397 0.00155 107 4PY 0.00252 -0.00250 0.00212 -0.00211 0.00052 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00007 -0.00003 0.00020 -0.00019 -0.00016 110 5YY 0.00002 0.00006 0.00002 -0.00002 -0.00023 111 5ZZ 0.00003 -0.00001 0.00013 -0.00010 -0.00023 112 5XY -0.00001 -0.00003 0.00001 -0.00002 0.00009 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 116 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 117 3S 0.00000 0.00022 0.00000 0.00000 0.00000 118 4S 0.00000 -0.00005 0.00000 0.00000 0.00000 119 5S 0.00000 -0.00290 0.00000 0.00000 0.00000 120 6S 0.00000 0.00914 0.00000 0.00000 0.00000 121 7PX -0.00001 0.00000 0.00000 0.00000 -0.30514 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00005 0.00000 0.00000 0.00000 0.74879 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 127 9PX -0.00045 0.00000 0.00000 0.00000 0.02075 128 9PY 0.00000 0.00000 -0.00005 0.00000 0.00000 129 9PZ 0.00000 0.00021 0.00000 0.00000 0.00000 130 10PX 0.00280 0.00000 0.00000 0.00000 -0.01003 131 10PY 0.00000 0.00000 0.00057 0.00000 0.00000 132 10PZ 0.00000 -0.00168 0.00000 0.00000 0.00000 133 11XX 0.00000 -0.00012 0.00000 0.00000 0.00000 134 11YY 0.00000 -0.00017 0.00000 0.00000 0.00000 135 11ZZ 0.00000 -0.00020 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00002 0.00000 0.00000 0.00000 -0.00101 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 -0.00168 0.00000 0.00000 0.00000 140 12YY 0.00000 -0.00136 0.00000 0.00000 0.00000 141 12ZZ 0.00000 -0.00108 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00004 0.00000 143 12XZ -0.00024 0.00000 0.00000 0.00000 0.00065 144 12YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 145 8 Br 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 146 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 147 3S 0.00000 0.00022 0.00000 0.00000 0.00000 148 4S 0.00000 -0.00005 0.00000 0.00000 0.00000 149 5S 0.00000 -0.00290 0.00000 0.00000 0.00000 150 6S 0.00000 0.00914 0.00000 0.00000 0.00000 151 7PX -0.00001 0.00000 0.00000 0.00000 -0.30514 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00005 0.00000 0.00000 0.00000 0.74879 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00002 0.00000 0.00000 0.00000 157 9PX -0.00045 0.00000 0.00000 0.00000 0.02075 158 9PY 0.00000 0.00000 -0.00005 0.00000 0.00000 159 9PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 160 10PX 0.00280 0.00000 0.00000 0.00000 -0.01003 161 10PY 0.00000 0.00000 0.00057 0.00000 0.00000 162 10PZ 0.00000 0.00168 0.00000 0.00000 0.00000 163 11XX 0.00000 -0.00012 0.00000 0.00000 0.00000 164 11YY 0.00000 -0.00017 0.00000 0.00000 0.00000 165 11ZZ 0.00000 -0.00020 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ -0.00002 0.00000 0.00000 0.00000 0.00101 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 -0.00168 0.00000 0.00000 0.00000 170 12YY 0.00000 -0.00136 0.00000 0.00000 0.00000 171 12ZZ 0.00000 -0.00108 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00004 0.00000 173 12XZ 0.00024 0.00000 0.00000 0.00000 -0.00065 174 12YZ 0.00000 0.00000 0.00003 0.00000 0.00000 36 37 38 39 40 (B2G)--O (B1U)--O (AG)--O (B2U)--O (B3G)--O Eigenvalues -- -6.59869 -6.59788 -6.59787 -6.59293 -6.59291 1 1 Al 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000 5 2PZ 0.00004 -0.00002 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00263 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00162 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00042 0.00000 9 3PZ 0.00085 -0.00136 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.00310 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00203 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00327 0.00000 13 4PZ 0.00339 0.00051 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00022 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00038 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00079 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.00009 0.00000 18 5XZ 0.00000 0.00004 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00025 20 2 Al 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 21 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000 24 2PZ -0.00004 -0.00002 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00263 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00042 0.00000 28 3PZ -0.00085 -0.00136 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 -0.00310 0.00000 0.00000 30 4PX 0.00000 0.00000 -0.00203 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00327 0.00000 32 4PZ -0.00339 0.00051 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00022 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00038 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00079 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00009 0.00000 37 5XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00025 39 3 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000 40 2S 0.00000 0.00000 -0.00001 0.00008 0.00000 41 2PX 0.00000 0.00000 0.00001 -0.00002 0.00000 42 2PY 0.00000 0.00000 0.00004 -0.00004 0.00000 43 2PZ -0.00002 -0.00004 0.00000 0.00000 0.00005 44 3S 0.00000 0.00000 -0.00004 0.00027 0.00000 45 3PX 0.00000 0.00000 -0.00001 0.00006 0.00000 46 3PY 0.00000 0.00000 -0.00016 0.00015 0.00000 47 3PZ 0.00012 0.00016 0.00000 0.00000 -0.00020 48 4S 0.00000 0.00000 0.00037 -0.00210 0.00000 49 4PX 0.00000 0.00000 -0.00048 0.00032 0.00000 50 4PY 0.00000 0.00000 0.00019 -0.00008 0.00000 51 4PZ -0.00073 -0.00031 0.00000 0.00000 0.00037 52 5XX 0.00000 0.00000 0.00007 0.00008 0.00000 53 5YY 0.00000 0.00000 -0.00002 0.00014 0.00000 54 5ZZ 0.00000 0.00000 0.00000 0.00012 0.00000 55 5XY 0.00000 0.00000 0.00005 -0.00001 0.00000 56 5XZ 0.00000 0.00002 0.00000 0.00000 -0.00002 57 5YZ 0.00008 -0.00002 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 59 2S 0.00000 0.00000 -0.00001 -0.00008 0.00000 60 2PX 0.00000 0.00000 0.00001 0.00002 0.00000 61 2PY 0.00000 0.00000 -0.00004 -0.00004 0.00000 62 2PZ -0.00002 -0.00004 0.00000 0.00000 -0.00005 63 3S 0.00000 0.00000 -0.00004 -0.00027 0.00000 64 3PX 0.00000 0.00000 -0.00001 -0.00006 0.00000 65 3PY 0.00000 0.00000 0.00016 0.00015 0.00000 66 3PZ 0.00012 0.00016 0.00000 0.00000 0.00020 67 4S 0.00000 0.00000 0.00037 0.00210 0.00000 68 4PX 0.00000 0.00000 -0.00048 -0.00032 0.00000 69 4PY 0.00000 0.00000 -0.00019 -0.00008 0.00000 70 4PZ -0.00073 -0.00031 0.00000 0.00000 -0.00037 71 5XX 0.00000 0.00000 0.00007 -0.00008 0.00000 72 5YY 0.00000 0.00000 -0.00002 -0.00014 0.00000 73 5ZZ 0.00000 0.00000 0.00000 -0.00012 0.00000 74 5XY 0.00000 0.00000 -0.00005 -0.00001 0.00000 75 5XZ 0.00000 0.00002 0.00000 0.00000 0.00002 76 5YZ -0.00008 0.00002 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000 78 2S 0.00000 0.00000 -0.00001 0.00008 0.00000 79 2PX 0.00000 0.00000 -0.00001 0.00002 0.00000 80 2PY 0.00000 0.00000 0.00004 -0.00004 0.00000 81 2PZ 0.00002 -0.00004 0.00000 0.00000 0.00005 82 3S 0.00000 0.00000 -0.00004 0.00027 0.00000 83 3PX 0.00000 0.00000 0.00001 -0.00006 0.00000 84 3PY 0.00000 0.00000 -0.00016 0.00015 0.00000 85 3PZ -0.00012 0.00016 0.00000 0.00000 -0.00020 86 4S 0.00000 0.00000 0.00037 -0.00210 0.00000 87 4PX 0.00000 0.00000 0.00048 -0.00032 0.00000 88 4PY 0.00000 0.00000 0.00019 -0.00008 0.00000 89 4PZ 0.00073 -0.00031 0.00000 0.00000 0.00037 90 5XX 0.00000 0.00000 0.00007 0.00008 0.00000 91 5YY 0.00000 0.00000 -0.00002 0.00014 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00012 0.00000 93 5XY 0.00000 0.00000 -0.00005 0.00001 0.00000 94 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00002 95 5YZ -0.00008 -0.00002 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 97 2S 0.00000 0.00000 -0.00001 -0.00008 0.00000 98 2PX 0.00000 0.00000 -0.00001 -0.00002 0.00000 99 2PY 0.00000 0.00000 -0.00004 -0.00004 0.00000 100 2PZ 0.00002 -0.00004 0.00000 0.00000 -0.00005 101 3S 0.00000 0.00000 -0.00004 -0.00027 0.00000 102 3PX 0.00000 0.00000 0.00001 0.00006 0.00000 103 3PY 0.00000 0.00000 0.00016 0.00015 0.00000 104 3PZ -0.00012 0.00016 0.00000 0.00000 0.00020 105 4S 0.00000 0.00000 0.00037 0.00210 0.00000 106 4PX 0.00000 0.00000 0.00048 0.00032 0.00000 107 4PY 0.00000 0.00000 -0.00019 -0.00008 0.00000 108 4PZ 0.00073 -0.00031 0.00000 0.00000 -0.00037 109 5XX 0.00000 0.00000 0.00007 -0.00008 0.00000 110 5YY 0.00000 0.00000 -0.00002 -0.00014 0.00000 111 5ZZ 0.00000 0.00000 0.00000 -0.00012 0.00000 112 5XY 0.00000 0.00000 0.00005 0.00001 0.00000 113 5XZ 0.00000 -0.00002 0.00000 0.00000 -0.00002 114 5YZ 0.00008 0.00002 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00039 0.00037 0.00000 0.00000 116 2S 0.00000 -0.00257 -0.00268 0.00000 0.00000 117 3S 0.00000 0.00321 0.00373 0.00000 0.00000 118 4S 0.00000 0.00276 0.00271 0.00000 0.00000 119 5S 0.00000 -0.00233 -0.00461 0.00000 0.00000 120 6S 0.00000 0.00911 0.01766 0.00000 0.00000 121 7PX -0.30516 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 -0.30522 -0.30526 123 7PZ 0.00000 -0.30516 -0.30518 0.00000 0.00000 124 8PX 0.74888 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.74910 0.74922 126 8PZ 0.00000 0.74890 0.74895 0.00000 0.00000 127 9PX 0.02023 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.01946 0.01883 129 9PZ 0.00000 0.02016 0.01987 0.00000 0.00000 130 10PX -0.00761 0.00000 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 -0.00649 -0.00468 132 10PZ 0.00000 -0.00701 -0.00740 0.00000 0.00000 133 11XX 0.00000 -0.00104 -0.00145 0.00000 0.00000 134 11YY 0.00000 -0.00100 -0.00143 0.00000 0.00000 135 11ZZ 0.00000 -0.00283 -0.00315 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ -0.00097 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 -0.00100 -0.00097 139 12XX 0.00000 -0.00264 -0.00405 0.00000 0.00000 140 12YY 0.00000 -0.00307 -0.00435 0.00000 0.00000 141 12ZZ 0.00000 -0.00206 -0.00401 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00030 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00034 0.00009 145 8 Br 1S 0.00000 -0.00039 0.00037 0.00000 0.00000 146 2S 0.00000 0.00257 -0.00268 0.00000 0.00000 147 3S 0.00000 -0.00321 0.00373 0.00000 0.00000 148 4S 0.00000 -0.00276 0.00271 0.00000 0.00000 149 5S 0.00000 0.00233 -0.00461 0.00000 0.00000 150 6S 0.00000 -0.00911 0.01766 0.00000 0.00000 151 7PX 0.30516 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 -0.30522 0.30526 153 7PZ 0.00000 -0.30516 0.30518 0.00000 0.00000 154 8PX -0.74888 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.74910 -0.74922 156 8PZ 0.00000 0.74890 -0.74895 0.00000 0.00000 157 9PX -0.02023 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.01946 -0.01883 159 9PZ 0.00000 0.02016 -0.01987 0.00000 0.00000 160 10PX 0.00761 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 -0.00649 0.00468 162 10PZ 0.00000 -0.00701 0.00740 0.00000 0.00000 163 11XX 0.00000 0.00104 -0.00145 0.00000 0.00000 164 11YY 0.00000 0.00100 -0.00143 0.00000 0.00000 165 11ZZ 0.00000 0.00283 -0.00315 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ -0.00097 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00100 -0.00097 169 12XX 0.00000 0.00264 -0.00405 0.00000 0.00000 170 12YY 0.00000 0.00307 -0.00435 0.00000 0.00000 171 12ZZ 0.00000 0.00206 -0.00401 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00030 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 -0.00034 0.00009 41 42 43 44 45 (AG)--O (B3U)--O (B2G)--O (B1U)--O (AG)--O Eigenvalues -- -4.24551 -4.24551 -2.80019 -2.80019 -2.79914 1 1 Al 1S -0.18497 -0.18497 0.00000 0.00000 -0.00092 2 2S 0.72374 0.72378 0.00000 0.00000 0.00364 3 2PX -0.00310 -0.00316 0.00000 0.00000 0.70144 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.70181 0.70181 0.00000 6 3S 0.04908 0.05000 0.00000 0.00000 -0.00177 7 3PX -0.00170 -0.00029 0.00000 0.00000 0.02562 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.02215 0.02252 0.00000 10 4S -0.00363 -0.01037 0.00000 0.00000 -0.00185 11 4PX -0.00099 0.00305 0.00000 0.00000 -0.00400 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00427 -0.00493 0.00000 14 5XX -0.01140 -0.01202 0.00000 0.00000 -0.00125 15 5YY -0.01191 -0.01219 0.00000 0.00000 0.00257 16 5ZZ -0.01196 -0.01251 0.00000 0.00000 -0.00090 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00204 -0.00230 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S -0.18497 0.18497 0.00000 0.00000 -0.00092 21 2S 0.72374 -0.72378 0.00000 0.00000 0.00364 22 2PX 0.00310 -0.00316 0.00000 0.00000 -0.70144 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.70181 0.70181 0.00000 25 3S 0.04908 -0.05000 0.00000 0.00000 -0.00177 26 3PX 0.00170 -0.00029 0.00000 0.00000 -0.02562 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.02215 0.02252 0.00000 29 4S -0.00363 0.01037 0.00000 0.00000 -0.00185 30 4PX 0.00099 0.00305 0.00000 0.00000 0.00400 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00427 -0.00493 0.00000 33 5XX -0.01140 0.01202 0.00000 0.00000 -0.00125 34 5YY -0.01191 0.01219 0.00000 0.00000 0.00257 35 5ZZ -0.01196 0.01251 0.00000 0.00000 -0.00090 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00204 0.00230 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00003 0.00003 0.00000 0.00000 0.00009 40 2S -0.00007 -0.00009 0.00000 0.00000 -0.00039 41 2PX 0.00012 0.00012 0.00000 0.00000 0.00019 42 2PY 0.00023 0.00025 0.00000 0.00000 0.00043 43 2PZ 0.00000 0.00000 -0.00009 -0.00007 0.00000 44 3S -0.00006 -0.00009 0.00000 0.00000 0.00047 45 3PX -0.00019 -0.00016 0.00000 0.00000 -0.00038 46 3PY -0.00040 -0.00049 0.00000 0.00000 -0.00055 47 3PZ 0.00000 0.00000 0.00010 0.00002 0.00000 48 4S -0.00237 -0.00199 0.00000 0.00000 -0.00176 49 4PX 0.00123 0.00060 0.00000 0.00000 0.00074 50 4PY 0.00179 0.00199 0.00000 0.00000 0.00211 51 4PZ 0.00000 0.00000 -0.00068 -0.00042 0.00000 52 5XX 0.00022 0.00026 0.00000 0.00000 0.00016 53 5YY 0.00051 0.00047 0.00000 0.00000 0.00018 54 5ZZ 0.00013 0.00014 0.00000 0.00000 -0.00001 55 5XY 0.00021 0.00025 0.00000 0.00000 0.00026 56 5XZ 0.00000 0.00000 0.00008 0.00007 0.00000 57 5YZ 0.00000 0.00000 0.00011 0.00010 0.00000 58 4 Cl 1S 0.00003 0.00003 0.00000 0.00000 0.00009 59 2S -0.00007 -0.00009 0.00000 0.00000 -0.00039 60 2PX 0.00012 0.00012 0.00000 0.00000 0.00019 61 2PY -0.00023 -0.00025 0.00000 0.00000 -0.00043 62 2PZ 0.00000 0.00000 -0.00009 -0.00007 0.00000 63 3S -0.00006 -0.00009 0.00000 0.00000 0.00047 64 3PX -0.00019 -0.00016 0.00000 0.00000 -0.00038 65 3PY 0.00040 0.00049 0.00000 0.00000 0.00055 66 3PZ 0.00000 0.00000 0.00010 0.00002 0.00000 67 4S -0.00237 -0.00199 0.00000 0.00000 -0.00176 68 4PX 0.00123 0.00060 0.00000 0.00000 0.00074 69 4PY -0.00179 -0.00199 0.00000 0.00000 -0.00211 70 4PZ 0.00000 0.00000 -0.00068 -0.00042 0.00000 71 5XX 0.00022 0.00026 0.00000 0.00000 0.00016 72 5YY 0.00051 0.00047 0.00000 0.00000 0.00018 73 5ZZ 0.00013 0.00014 0.00000 0.00000 -0.00001 74 5XY -0.00021 -0.00025 0.00000 0.00000 -0.00026 75 5XZ 0.00000 0.00000 0.00008 0.00007 0.00000 76 5YZ 0.00000 0.00000 -0.00011 -0.00010 0.00000 77 5 Cl 1S 0.00003 -0.00003 0.00000 0.00000 0.00009 78 2S -0.00007 0.00009 0.00000 0.00000 -0.00039 79 2PX -0.00012 0.00012 0.00000 0.00000 -0.00019 80 2PY 0.00023 -0.00025 0.00000 0.00000 0.00043 81 2PZ 0.00000 0.00000 0.00009 -0.00007 0.00000 82 3S -0.00006 0.00009 0.00000 0.00000 0.00047 83 3PX 0.00019 -0.00016 0.00000 0.00000 0.00038 84 3PY -0.00040 0.00049 0.00000 0.00000 -0.00055 85 3PZ 0.00000 0.00000 -0.00010 0.00002 0.00000 86 4S -0.00237 0.00199 0.00000 0.00000 -0.00176 87 4PX -0.00123 0.00060 0.00000 0.00000 -0.00074 88 4PY 0.00179 -0.00199 0.00000 0.00000 0.00211 89 4PZ 0.00000 0.00000 0.00068 -0.00042 0.00000 90 5XX 0.00022 -0.00026 0.00000 0.00000 0.00016 91 5YY 0.00051 -0.00047 0.00000 0.00000 0.00018 92 5ZZ 0.00013 -0.00014 0.00000 0.00000 -0.00001 93 5XY -0.00021 0.00025 0.00000 0.00000 -0.00026 94 5XZ 0.00000 0.00000 0.00008 -0.00007 0.00000 95 5YZ 0.00000 0.00000 -0.00011 0.00010 0.00000 96 6 Cl 1S 0.00003 -0.00003 0.00000 0.00000 0.00009 97 2S -0.00007 0.00009 0.00000 0.00000 -0.00039 98 2PX -0.00012 0.00012 0.00000 0.00000 -0.00019 99 2PY -0.00023 0.00025 0.00000 0.00000 -0.00043 100 2PZ 0.00000 0.00000 0.00009 -0.00007 0.00000 101 3S -0.00006 0.00009 0.00000 0.00000 0.00047 102 3PX 0.00019 -0.00016 0.00000 0.00000 0.00038 103 3PY 0.00040 -0.00049 0.00000 0.00000 0.00055 104 3PZ 0.00000 0.00000 -0.00010 0.00002 0.00000 105 4S -0.00237 0.00199 0.00000 0.00000 -0.00176 106 4PX -0.00123 0.00060 0.00000 0.00000 -0.00074 107 4PY -0.00179 0.00199 0.00000 0.00000 -0.00211 108 4PZ 0.00000 0.00000 0.00068 -0.00042 0.00000 109 5XX 0.00022 -0.00026 0.00000 0.00000 0.00016 110 5YY 0.00051 -0.00047 0.00000 0.00000 0.00018 111 5ZZ 0.00013 -0.00014 0.00000 0.00000 -0.00001 112 5XY 0.00021 -0.00025 0.00000 0.00000 0.00026 113 5XZ 0.00000 0.00000 0.00008 -0.00007 0.00000 114 5YZ 0.00000 0.00000 0.00011 -0.00010 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 -0.00005 0.00004 116 2S 0.00017 0.00000 0.00000 0.00037 -0.00044 117 3S -0.00055 0.00000 0.00000 -0.00045 0.00082 118 4S 0.00019 0.00000 0.00000 -0.00061 0.00039 119 5S 0.00555 0.00000 0.00000 0.00249 -0.00603 120 6S -0.01600 0.00000 0.00000 -0.00552 0.01594 121 7PX 0.00000 0.00003 0.00014 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ -0.00008 0.00000 0.00000 -0.00013 0.00016 124 8PX 0.00000 -0.00006 -0.00038 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00023 0.00000 0.00000 0.00037 -0.00047 127 9PX 0.00000 -0.00028 0.00042 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ -0.00074 0.00000 0.00000 -0.00053 0.00101 130 10PX 0.00000 -0.00104 -0.00380 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00481 0.00000 0.00000 0.00374 -0.00621 133 11XX 0.00034 0.00000 0.00000 0.00246 -0.00076 134 11YY 0.00021 0.00000 0.00000 -0.00277 0.00247 135 11ZZ 0.00037 0.00000 0.00000 0.00095 -0.00305 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 -0.00007 -0.00551 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00264 0.00000 0.00000 -0.00053 -0.00320 140 12YY 0.00369 0.00000 0.00000 0.00142 -0.00377 141 12ZZ 0.00234 0.00000 0.00000 0.00087 -0.00120 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00058 0.00114 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00005 0.00004 146 2S 0.00017 0.00000 0.00000 -0.00037 -0.00044 147 3S -0.00055 0.00000 0.00000 0.00045 0.00082 148 4S 0.00019 0.00000 0.00000 0.00061 0.00039 149 5S 0.00555 0.00000 0.00000 -0.00249 -0.00603 150 6S -0.01600 0.00000 0.00000 0.00552 0.01594 151 7PX 0.00000 0.00003 -0.00014 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00008 0.00000 0.00000 -0.00013 -0.00016 154 8PX 0.00000 -0.00006 0.00038 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ -0.00023 0.00000 0.00000 0.00037 0.00047 157 9PX 0.00000 -0.00028 -0.00042 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00074 0.00000 0.00000 -0.00053 -0.00101 160 10PX 0.00000 -0.00104 0.00380 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ -0.00481 0.00000 0.00000 0.00374 0.00621 163 11XX 0.00034 0.00000 0.00000 -0.00246 -0.00076 164 11YY 0.00021 0.00000 0.00000 0.00277 0.00247 165 11ZZ 0.00037 0.00000 0.00000 -0.00095 -0.00305 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00007 -0.00551 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00264 0.00000 0.00000 0.00053 -0.00320 170 12YY 0.00369 0.00000 0.00000 -0.00142 -0.00377 171 12ZZ 0.00234 0.00000 0.00000 -0.00087 -0.00120 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 -0.00058 0.00114 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (B3U)--O (B1G)--O (B2U)--O (B3U)--O (B2G)--O Eigenvalues -- -2.79912 -2.79744 -2.79744 -2.71666 -2.71666 1 1 Al 1S -0.00091 0.00000 0.00000 -0.00009 0.00000 2 2S 0.00381 0.00000 0.00000 0.00034 0.00000 3 2PX 0.70153 0.00000 0.00000 -0.00599 0.00000 4 2PY 0.00000 0.70147 0.70150 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00604 6 3S -0.00165 0.00000 0.00000 0.00084 0.00000 7 3PX 0.02326 0.00000 0.00000 -0.00156 0.00000 8 3PY 0.00000 0.02469 0.02452 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00227 10 4S 0.00303 0.00000 0.00000 0.00542 0.00000 11 4PX -0.00585 0.00000 0.00000 -0.00250 0.00000 12 4PY 0.00000 -0.00478 -0.00257 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 14 5XX -0.00057 0.00000 0.00000 -0.00015 0.00000 15 5YY 0.00305 0.00000 0.00000 -0.00039 0.00000 16 5ZZ 0.00002 0.00000 0.00000 0.00043 0.00000 17 5XY 0.00000 0.00152 0.00150 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00078 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00091 0.00000 0.00000 0.00009 0.00000 21 2S -0.00381 0.00000 0.00000 -0.00034 0.00000 22 2PX 0.70153 0.00000 0.00000 -0.00599 0.00000 23 2PY 0.00000 -0.70147 0.70150 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00604 25 3S 0.00165 0.00000 0.00000 -0.00084 0.00000 26 3PX 0.02326 0.00000 0.00000 -0.00156 0.00000 27 3PY 0.00000 -0.02469 0.02452 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00227 29 4S -0.00303 0.00000 0.00000 -0.00542 0.00000 30 4PX -0.00585 0.00000 0.00000 -0.00250 0.00000 31 4PY 0.00000 0.00478 -0.00257 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 33 5XX 0.00057 0.00000 0.00000 0.00015 0.00000 34 5YY -0.00305 0.00000 0.00000 0.00039 0.00000 35 5ZZ -0.00002 0.00000 0.00000 -0.00043 0.00000 36 5XY 0.00000 0.00152 -0.00150 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00078 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00009 0.00016 0.00016 0.00000 0.00000 40 2S -0.00040 -0.00067 -0.00064 0.00004 0.00000 41 2PX 0.00013 0.00046 0.00043 0.00000 0.00000 42 2PY 0.00042 0.00068 0.00067 -0.00001 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 44 3S 0.00038 0.00068 0.00078 0.00008 0.00000 45 3PX -0.00010 -0.00070 -0.00058 -0.00005 0.00000 46 3PY -0.00049 -0.00094 -0.00090 0.00003 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 48 4S -0.00174 -0.00316 -0.00410 -0.00080 0.00000 49 4PX 0.00047 0.00232 0.00218 0.00054 0.00000 50 4PY 0.00196 0.00287 0.00281 -0.00001 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 52 5XX 0.00009 0.00010 0.00014 0.00002 0.00000 53 5YY 0.00015 0.00068 0.00072 0.00012 0.00000 54 5ZZ -0.00008 -0.00004 -0.00003 0.00005 0.00000 55 5XY 0.00022 0.00039 0.00040 -0.00003 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00002 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00004 58 4 Cl 1S 0.00009 -0.00016 -0.00016 0.00000 0.00000 59 2S -0.00040 0.00067 0.00064 0.00004 0.00000 60 2PX 0.00013 -0.00046 -0.00043 0.00000 0.00000 61 2PY -0.00042 0.00068 0.00067 0.00001 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 63 3S 0.00038 -0.00068 -0.00078 0.00008 0.00000 64 3PX -0.00010 0.00070 0.00058 -0.00005 0.00000 65 3PY 0.00049 -0.00094 -0.00090 -0.00003 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 67 4S -0.00174 0.00316 0.00410 -0.00080 0.00000 68 4PX 0.00047 -0.00232 -0.00218 0.00054 0.00000 69 4PY -0.00196 0.00287 0.00281 0.00001 0.00000 70 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 71 5XX 0.00009 -0.00010 -0.00014 0.00002 0.00000 72 5YY 0.00015 -0.00068 -0.00072 0.00012 0.00000 73 5ZZ -0.00008 0.00004 0.00003 0.00005 0.00000 74 5XY -0.00022 0.00039 0.00040 0.00003 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 77 5 Cl 1S -0.00009 -0.00016 0.00016 0.00000 0.00000 78 2S 0.00040 0.00067 -0.00064 -0.00004 0.00000 79 2PX 0.00013 0.00046 -0.00043 0.00000 0.00000 80 2PY -0.00042 -0.00068 0.00067 0.00001 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 82 3S -0.00038 -0.00068 0.00078 -0.00008 0.00000 83 3PX -0.00010 -0.00070 0.00058 -0.00005 0.00000 84 3PY 0.00049 0.00094 -0.00090 -0.00003 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 86 4S 0.00174 0.00316 -0.00410 0.00080 0.00000 87 4PX 0.00047 0.00232 -0.00218 0.00054 0.00000 88 4PY -0.00196 -0.00287 0.00281 0.00001 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 5XX -0.00009 -0.00010 0.00014 -0.00002 0.00000 91 5YY -0.00015 -0.00068 0.00072 -0.00012 0.00000 92 5ZZ 0.00008 0.00004 -0.00003 -0.00005 0.00000 93 5XY 0.00022 0.00039 -0.00040 -0.00003 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00002 95 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 96 6 Cl 1S -0.00009 0.00016 -0.00016 0.00000 0.00000 97 2S 0.00040 -0.00067 0.00064 -0.00004 0.00000 98 2PX 0.00013 -0.00046 0.00043 0.00000 0.00000 99 2PY 0.00042 -0.00068 0.00067 -0.00001 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 101 3S -0.00038 0.00068 -0.00078 -0.00008 0.00000 102 3PX -0.00010 0.00070 -0.00058 -0.00005 0.00000 103 3PY -0.00049 0.00094 -0.00090 0.00003 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 105 4S 0.00174 -0.00316 0.00410 0.00080 0.00000 106 4PX 0.00047 -0.00232 0.00218 0.00054 0.00000 107 4PY 0.00196 -0.00287 0.00281 -0.00001 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 109 5XX -0.00009 0.00010 -0.00014 -0.00002 0.00000 110 5YY -0.00015 0.00068 -0.00072 -0.00012 0.00000 111 5ZZ 0.00008 -0.00004 0.00003 -0.00005 0.00000 112 5XY -0.00022 0.00039 -0.00040 0.00003 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00002 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00000 119 5S 0.00000 0.00000 0.00000 0.00000 0.00000 120 6S 0.00000 0.00000 0.00000 0.00000 0.00000 121 7PX -0.00008 0.00000 0.00000 -0.00047 -0.00049 122 7PY 0.00000 0.00000 0.00004 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00020 0.00000 0.00000 0.00122 0.00128 125 8PY 0.00000 0.00000 -0.00013 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00042 0.00000 0.00000 0.00024 -0.00005 128 9PY 0.00000 0.00000 0.00053 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00106 0.00000 0.00000 -0.00366 -0.00254 131 10PY 0.00000 0.00000 -0.00198 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00105 0.00000 0.00000 0.00000 137 11XZ 0.00535 0.00000 0.00000 0.70367 0.70368 138 11YZ 0.00000 0.00000 -0.00107 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 -0.00088 0.00000 0.00000 0.00000 143 12XZ -0.00065 0.00000 0.00000 0.01698 0.01692 144 12YZ 0.00000 0.00000 0.00121 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S 0.00000 0.00000 0.00000 0.00000 0.00000 151 7PX -0.00008 0.00000 0.00000 -0.00047 0.00049 152 7PY 0.00000 0.00000 0.00004 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00020 0.00000 0.00000 0.00122 -0.00128 155 8PY 0.00000 0.00000 -0.00013 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00042 0.00000 0.00000 0.00024 0.00005 158 9PY 0.00000 0.00000 0.00053 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00106 0.00000 0.00000 -0.00366 0.00254 161 10PY 0.00000 0.00000 -0.00198 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00105 0.00000 0.00000 0.00000 167 11XZ -0.00535 0.00000 0.00000 -0.70367 0.70368 168 11YZ 0.00000 0.00000 0.00107 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 -0.00088 0.00000 0.00000 0.00000 173 12XZ 0.00065 0.00000 0.00000 -0.01698 0.01692 174 12YZ 0.00000 0.00000 -0.00121 0.00000 0.00000 51 52 53 54 55 (B1U)--O (AG)--O (B1G)--O (AU)--O (B2U)--O Eigenvalues -- -2.71653 -2.71653 -2.71251 -2.71250 -2.71188 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00004 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.00099 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00100 0.00000 0.00092 5 2PZ -0.00104 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00046 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.00120 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00059 0.00000 0.00101 9 3PZ -0.00019 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00016 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00116 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00348 0.00000 0.00153 13 4PZ -0.00108 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00130 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00008 0.00000 0.00000 0.00000 16 5ZZ 0.00000 -0.00030 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00040 18 5XZ -0.00019 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00049 0.00000 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00004 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00099 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00100 0.00000 0.00092 24 2PZ -0.00104 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 -0.00046 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00120 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00059 0.00000 0.00101 28 3PZ -0.00019 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 -0.00016 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00116 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00348 0.00000 0.00153 32 4PZ -0.00108 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00130 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00008 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.00030 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00040 37 5XZ 0.00019 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00049 0.00000 39 3 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00001 40 2S 0.00000 -0.00003 -0.00010 0.00000 0.00006 41 2PX 0.00000 0.00003 0.00001 0.00000 0.00000 42 2PY 0.00000 -0.00001 0.00002 0.00000 -0.00001 43 2PZ 0.00001 0.00000 0.00000 -0.00003 0.00000 44 3S 0.00000 -0.00009 -0.00036 0.00000 0.00020 45 3PX 0.00000 -0.00014 -0.00003 0.00000 -0.00001 46 3PY 0.00000 0.00006 -0.00011 0.00000 0.00003 47 3PZ -0.00008 0.00000 0.00000 0.00014 0.00000 48 4S 0.00000 0.00069 0.00246 0.00000 -0.00139 49 4PX 0.00000 0.00031 -0.00045 0.00000 0.00039 50 4PY 0.00000 -0.00038 -0.00012 0.00000 0.00015 51 4PZ 0.00038 0.00000 0.00000 -0.00018 0.00000 52 5XX 0.00000 -0.00006 -0.00012 0.00000 0.00006 53 5YY 0.00000 -0.00004 -0.00016 0.00000 0.00013 54 5ZZ 0.00000 -0.00004 -0.00016 0.00000 0.00011 55 5XY 0.00000 0.00000 0.00004 0.00000 -0.00003 56 5XZ -0.00002 0.00000 0.00000 -0.00002 0.00000 57 5YZ -0.00004 0.00000 0.00000 -0.00003 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00001 0.00000 -0.00001 59 2S 0.00000 -0.00003 0.00010 0.00000 -0.00006 60 2PX 0.00000 0.00003 -0.00001 0.00000 0.00000 61 2PY 0.00000 0.00001 0.00002 0.00000 -0.00001 62 2PZ 0.00001 0.00000 0.00000 0.00003 0.00000 63 3S 0.00000 -0.00009 0.00036 0.00000 -0.00020 64 3PX 0.00000 -0.00014 0.00003 0.00000 0.00001 65 3PY 0.00000 -0.00006 -0.00011 0.00000 0.00003 66 3PZ -0.00008 0.00000 0.00000 -0.00014 0.00000 67 4S 0.00000 0.00069 -0.00246 0.00000 0.00139 68 4PX 0.00000 0.00031 0.00045 0.00000 -0.00039 69 4PY 0.00000 0.00038 -0.00012 0.00000 0.00015 70 4PZ 0.00038 0.00000 0.00000 0.00018 0.00000 71 5XX 0.00000 -0.00006 0.00012 0.00000 -0.00006 72 5YY 0.00000 -0.00004 0.00016 0.00000 -0.00013 73 5ZZ 0.00000 -0.00004 0.00016 0.00000 -0.00011 74 5XY 0.00000 0.00000 0.00004 0.00000 -0.00003 75 5XZ -0.00002 0.00000 0.00000 0.00002 0.00000 76 5YZ 0.00004 0.00000 0.00000 -0.00003 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00001 78 2S 0.00000 -0.00003 0.00010 0.00000 0.00006 79 2PX 0.00000 -0.00003 0.00001 0.00000 0.00000 80 2PY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 81 2PZ 0.00001 0.00000 0.00000 0.00003 0.00000 82 3S 0.00000 -0.00009 0.00036 0.00000 0.00020 83 3PX 0.00000 0.00014 -0.00003 0.00000 0.00001 84 3PY 0.00000 0.00006 0.00011 0.00000 0.00003 85 3PZ -0.00008 0.00000 0.00000 -0.00014 0.00000 86 4S 0.00000 0.00069 -0.00246 0.00000 -0.00139 87 4PX 0.00000 -0.00031 -0.00045 0.00000 -0.00039 88 4PY 0.00000 -0.00038 0.00012 0.00000 0.00015 89 4PZ 0.00038 0.00000 0.00000 0.00018 0.00000 90 5XX 0.00000 -0.00006 0.00012 0.00000 0.00006 91 5YY 0.00000 -0.00004 0.00016 0.00000 0.00013 92 5ZZ 0.00000 -0.00004 0.00016 0.00000 0.00011 93 5XY 0.00000 0.00000 0.00004 0.00000 0.00003 94 5XZ 0.00002 0.00000 0.00000 -0.00002 0.00000 95 5YZ -0.00004 0.00000 0.00000 0.00003 0.00000 96 6 Cl 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 97 2S 0.00000 -0.00003 -0.00010 0.00000 -0.00006 98 2PX 0.00000 -0.00003 -0.00001 0.00000 0.00000 99 2PY 0.00000 0.00001 -0.00002 0.00000 -0.00001 100 2PZ 0.00001 0.00000 0.00000 -0.00003 0.00000 101 3S 0.00000 -0.00009 -0.00036 0.00000 -0.00020 102 3PX 0.00000 0.00014 0.00003 0.00000 -0.00001 103 3PY 0.00000 -0.00006 0.00011 0.00000 0.00003 104 3PZ -0.00008 0.00000 0.00000 0.00014 0.00000 105 4S 0.00000 0.00069 0.00246 0.00000 0.00139 106 4PX 0.00000 -0.00031 0.00045 0.00000 0.00039 107 4PY 0.00000 0.00038 0.00012 0.00000 0.00015 108 4PZ 0.00038 0.00000 0.00000 -0.00018 0.00000 109 5XX 0.00000 -0.00006 -0.00012 0.00000 -0.00006 110 5YY 0.00000 -0.00004 -0.00016 0.00000 -0.00013 111 5ZZ 0.00000 -0.00004 -0.00016 0.00000 -0.00011 112 5XY 0.00000 0.00000 0.00004 0.00000 0.00003 113 5XZ 0.00002 0.00000 0.00000 0.00002 0.00000 114 5YZ 0.00004 0.00000 0.00000 0.00003 0.00000 115 7 Br 1S -0.00003 -0.00003 0.00000 0.00000 0.00000 116 2S 0.00016 0.00016 0.00000 0.00000 0.00000 117 3S -0.00018 -0.00019 0.00000 0.00000 0.00000 118 4S -0.00022 -0.00026 0.00000 0.00000 0.00000 119 5S -0.00018 0.00118 0.00000 0.00000 0.00000 120 6S 0.00110 -0.00268 0.00000 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 -0.00046 123 7PZ 0.00046 0.00048 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00120 126 8PZ -0.00120 -0.00127 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 -0.00013 129 9PZ 0.00016 0.00039 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 -0.00130 132 10PZ 0.00084 0.00120 0.00000 0.00000 0.00000 133 11XX 0.63099 0.63121 0.00000 0.00000 0.00000 134 11YY -0.04517 -0.04565 0.00000 0.00000 0.00000 135 11ZZ -0.58561 -0.58531 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.70394 0.70398 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.70394 139 12XX 0.01410 0.01455 0.00000 0.00000 0.00000 140 12YY -0.00097 -0.00055 0.00000 0.00000 0.00000 141 12ZZ -0.01344 -0.01316 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.01561 0.01532 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.01555 145 8 Br 1S 0.00003 -0.00003 0.00000 0.00000 0.00000 146 2S -0.00016 0.00016 0.00000 0.00000 0.00000 147 3S 0.00018 -0.00019 0.00000 0.00000 0.00000 148 4S 0.00022 -0.00026 0.00000 0.00000 0.00000 149 5S 0.00018 0.00118 0.00000 0.00000 0.00000 150 6S -0.00110 -0.00268 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 -0.00046 153 7PZ 0.00046 -0.00048 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00120 156 8PZ -0.00120 0.00127 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 -0.00013 159 9PZ 0.00016 -0.00039 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 -0.00130 162 10PZ 0.00084 -0.00120 0.00000 0.00000 0.00000 163 11XX -0.63099 0.63121 0.00000 0.00000 0.00000 164 11YY 0.04517 -0.04565 0.00000 0.00000 0.00000 165 11ZZ 0.58561 -0.58531 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.70394 -0.70398 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 -0.70394 169 12XX -0.01410 0.01455 0.00000 0.00000 0.00000 170 12YY 0.00097 -0.00055 0.00000 0.00000 0.00000 171 12ZZ 0.01344 -0.01316 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.01561 -0.01532 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 -0.01555 56 57 58 59 60 (B3G)--O (B1U)--O (AG)--O (AG)--O (B3U)--O Eigenvalues -- -2.71188 -2.71079 -2.71079 -0.85406 -0.83628 1 1 Al 1S 0.00000 0.00000 -0.00003 -0.01352 0.01164 2 2S 0.00000 0.00000 0.00032 0.06459 -0.05402 3 2PX 0.00000 0.00000 -0.00321 -0.01116 -0.02299 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00320 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00197 -0.12469 0.11893 7 3PX 0.00000 0.00000 -0.00168 0.02318 0.04128 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00167 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00024 -0.00987 -0.03920 11 4PX 0.00000 0.00000 0.00061 0.00578 0.00656 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00012 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00023 -0.00304 -0.00874 15 5YY 0.00000 0.00000 -0.00048 0.00102 0.01928 16 5ZZ 0.00000 0.00000 -0.00011 0.00580 -0.01977 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00057 0.00000 0.00000 0.00000 19 5YZ 0.00041 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 -0.00003 -0.01352 -0.01164 21 2S 0.00000 0.00000 0.00032 0.06459 0.05402 22 2PX 0.00000 0.00000 0.00321 0.01116 -0.02299 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00320 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.00197 -0.12469 -0.11893 26 3PX 0.00000 0.00000 0.00168 -0.02318 0.04128 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00167 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 0.00024 -0.00987 0.03920 30 4PX 0.00000 0.00000 -0.00061 -0.00578 0.00656 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00012 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00023 -0.00304 0.00874 34 5YY 0.00000 0.00000 -0.00048 0.00102 -0.01928 35 5ZZ 0.00000 0.00000 -0.00011 0.00580 0.01977 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00057 0.00000 0.00000 0.00000 38 5YZ 0.00041 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.00000 -0.02153 0.04094 40 2S 0.00000 0.00000 0.00001 0.09715 -0.18521 41 2PX 0.00000 0.00000 0.00000 -0.00619 0.00780 42 2PY 0.00000 0.00000 0.00001 -0.00921 0.01417 43 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 44 3S 0.00000 0.00000 0.00005 -0.19220 0.36679 45 3PX 0.00000 0.00000 0.00002 0.01463 -0.01807 46 3PY 0.00000 0.00000 -0.00005 0.02183 -0.03335 47 3PZ -0.00005 0.00000 0.00000 0.00000 0.00000 48 4S 0.00000 0.00000 -0.00028 -0.07325 0.15137 49 4PX 0.00000 0.00000 -0.00006 0.00052 -0.00495 50 4PY 0.00000 0.00000 0.00008 0.00240 -0.00279 51 4PZ 0.00004 -0.00012 0.00000 0.00000 0.00000 52 5XX 0.00000 0.00000 0.00003 0.00138 -0.00397 53 5YY 0.00000 0.00000 0.00005 -0.00247 0.00250 54 5ZZ 0.00000 0.00000 0.00002 0.00361 -0.00683 55 5XY 0.00000 0.00000 0.00001 -0.00443 0.00622 56 5XZ 0.00002 0.00001 0.00000 0.00000 0.00000 57 5YZ 0.00002 0.00003 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 -0.02153 0.04094 59 2S 0.00000 0.00000 0.00001 0.09715 -0.18521 60 2PX 0.00000 0.00000 0.00000 -0.00619 0.00780 61 2PY 0.00000 0.00000 -0.00001 0.00921 -0.01417 62 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00005 -0.19220 0.36679 64 3PX 0.00000 0.00000 0.00002 0.01463 -0.01807 65 3PY 0.00000 0.00000 0.00005 -0.02183 0.03335 66 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 -0.00028 -0.07325 0.15137 68 4PX 0.00000 0.00000 -0.00006 0.00052 -0.00495 69 4PY 0.00000 0.00000 -0.00008 -0.00240 0.00279 70 4PZ -0.00004 -0.00012 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00003 0.00138 -0.00397 72 5YY 0.00000 0.00000 0.00005 -0.00247 0.00250 73 5ZZ 0.00000 0.00000 0.00002 0.00361 -0.00683 74 5XY 0.00000 0.00000 -0.00001 0.00443 -0.00622 75 5XZ -0.00002 0.00001 0.00000 0.00000 0.00000 76 5YZ 0.00002 -0.00003 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 -0.02153 -0.04094 78 2S 0.00000 0.00000 0.00001 0.09715 0.18521 79 2PX 0.00000 0.00000 0.00000 0.00619 0.00780 80 2PY 0.00000 0.00000 0.00001 -0.00921 -0.01417 81 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00005 -0.19220 -0.36679 83 3PX 0.00000 0.00000 -0.00002 -0.01463 -0.01807 84 3PY 0.00000 0.00000 -0.00005 0.02183 0.03335 85 3PZ -0.00005 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 -0.00028 -0.07325 -0.15137 87 4PX 0.00000 0.00000 0.00006 -0.00052 -0.00495 88 4PY 0.00000 0.00000 0.00008 0.00240 0.00279 89 4PZ 0.00004 -0.00012 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00003 0.00138 0.00397 91 5YY 0.00000 0.00000 0.00005 -0.00247 -0.00250 92 5ZZ 0.00000 0.00000 0.00002 0.00361 0.00683 93 5XY 0.00000 0.00000 -0.00001 0.00443 0.00622 94 5XZ -0.00002 -0.00001 0.00000 0.00000 0.00000 95 5YZ 0.00002 0.00003 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 -0.02153 -0.04094 97 2S 0.00000 0.00000 0.00001 0.09715 0.18521 98 2PX 0.00000 0.00000 0.00000 0.00619 0.00780 99 2PY 0.00000 0.00000 -0.00001 0.00921 0.01417 100 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00005 -0.19220 -0.36679 102 3PX 0.00000 0.00000 -0.00002 -0.01463 -0.01807 103 3PY 0.00000 0.00000 0.00005 -0.02183 -0.03335 104 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00000 -0.00028 -0.07325 -0.15137 106 4PX 0.00000 0.00000 0.00006 -0.00052 -0.00495 107 4PY 0.00000 0.00000 -0.00008 -0.00240 -0.00279 108 4PZ -0.00004 -0.00012 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00003 0.00138 0.00397 110 5YY 0.00000 0.00000 0.00005 -0.00247 -0.00250 111 5ZZ 0.00000 0.00000 0.00002 0.00361 0.00683 112 5XY 0.00000 0.00000 0.00001 -0.00443 -0.00622 113 5XZ 0.00002 -0.00001 0.00000 0.00000 0.00000 114 5YZ 0.00002 -0.00003 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00017 0.00016 0.02953 0.00000 116 2S 0.00000 -0.00098 -0.00102 -0.19240 0.00000 117 3S 0.00000 0.00102 0.00122 0.22448 0.00000 118 4S 0.00000 0.00178 0.00165 0.39386 0.00000 119 5S 0.00000 0.00222 0.00079 -0.35299 0.00000 120 6S 0.00000 -0.00804 -0.00394 -0.13024 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00205 122 7PY -0.00047 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00030 0.00033 0.00778 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 -0.00621 125 8PY 0.00125 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 -0.00078 -0.00087 -0.02374 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00904 128 9PY -0.00040 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 -0.00029 0.00016 0.04220 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 0.01502 131 10PY -0.00039 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00233 0.00154 0.00949 0.00000 133 11XX 0.00000 -0.31251 -0.31220 -0.10017 0.00000 134 11YY 0.00000 0.70203 0.70190 -0.10667 0.00000 135 11ZZ 0.00000 -0.39080 -0.39134 -0.09830 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00197 138 11YZ 0.70397 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 -0.00522 -0.00620 -0.05482 0.00000 140 12YY 0.00000 0.01740 0.01623 -0.04075 0.00000 141 12ZZ 0.00000 -0.00712 -0.00809 -0.05817 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 -0.00586 144 12YZ 0.01533 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 -0.00017 0.00016 0.02953 0.00000 146 2S 0.00000 0.00098 -0.00102 -0.19240 0.00000 147 3S 0.00000 -0.00102 0.00122 0.22448 0.00000 148 4S 0.00000 -0.00178 0.00165 0.39386 0.00000 149 5S 0.00000 -0.00222 0.00079 -0.35299 0.00000 150 6S 0.00000 0.00804 -0.00394 -0.13024 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00205 152 7PY 0.00047 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00030 -0.00033 -0.00778 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 -0.00621 155 8PY -0.00125 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 -0.00078 0.00087 0.02374 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00904 158 9PY 0.00040 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 -0.00029 -0.00016 -0.04220 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.01502 161 10PY 0.00039 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00233 -0.00154 -0.00949 0.00000 163 11XX 0.00000 0.31251 -0.31220 -0.10017 0.00000 164 11YY 0.00000 -0.70203 0.70190 -0.10667 0.00000 165 11ZZ 0.00000 0.39080 -0.39134 -0.09830 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00197 168 11YZ 0.70397 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00522 -0.00620 -0.05482 0.00000 170 12YY 0.00000 -0.01740 0.01623 -0.04075 0.00000 171 12ZZ 0.00000 0.00712 -0.00809 -0.05817 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00586 174 12YZ 0.01533 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 (AG)--O (B1U)--O (B2U)--O (B1G)--O (B3U)--O Eigenvalues -- -0.82772 -0.82713 -0.82557 -0.82544 -0.49129 1 1 Al 1S 0.00438 0.00000 0.00000 0.00000 0.03047 2 2S -0.02043 0.00000 0.00000 0.00000 -0.14094 3 2PX -0.03616 0.00000 0.00000 0.00000 0.00935 4 2PY 0.00000 0.00000 -0.04292 -0.04277 0.00000 5 2PZ 0.00000 0.02727 0.00000 0.00000 0.00000 6 3S 0.04633 0.00000 0.00000 0.00000 0.37675 7 3PX 0.06931 0.00000 0.00000 0.00000 -0.01943 8 3PY 0.00000 0.00000 0.08093 0.08095 0.00000 9 3PZ 0.00000 -0.04864 0.00000 0.00000 0.00000 10 4S -0.02735 0.00000 0.00000 0.00000 -0.02707 11 4PX -0.00296 0.00000 0.00000 0.00000 0.01958 12 4PY 0.00000 0.00000 -0.00835 -0.01696 0.00000 13 4PZ 0.00000 -0.00932 0.00000 0.00000 0.00000 14 5XX -0.01206 0.00000 0.00000 0.00000 -0.02058 15 5YY 0.02482 0.00000 0.00000 0.00000 -0.00865 16 5ZZ -0.02033 0.00000 0.00000 0.00000 -0.00592 17 5XY 0.00000 0.00000 0.02650 0.02655 0.00000 18 5XZ 0.00000 0.02252 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00438 0.00000 0.00000 0.00000 -0.03047 21 2S -0.02043 0.00000 0.00000 0.00000 0.14094 22 2PX 0.03616 0.00000 0.00000 0.00000 0.00935 23 2PY 0.00000 0.00000 -0.04292 0.04277 0.00000 24 2PZ 0.00000 0.02727 0.00000 0.00000 0.00000 25 3S 0.04633 0.00000 0.00000 0.00000 -0.37675 26 3PX -0.06931 0.00000 0.00000 0.00000 -0.01943 27 3PY 0.00000 0.00000 0.08093 -0.08095 0.00000 28 3PZ 0.00000 -0.04864 0.00000 0.00000 0.00000 29 4S -0.02735 0.00000 0.00000 0.00000 0.02707 30 4PX 0.00296 0.00000 0.00000 0.00000 0.01958 31 4PY 0.00000 0.00000 -0.00835 0.01696 0.00000 32 4PZ 0.00000 -0.00932 0.00000 0.00000 0.00000 33 5XX -0.01206 0.00000 0.00000 0.00000 0.02058 34 5YY 0.02482 0.00000 0.00000 0.00000 0.00865 35 5ZZ -0.02033 0.00000 0.00000 0.00000 0.00592 36 5XY 0.00000 0.00000 -0.02650 0.02655 0.00000 37 5XZ 0.00000 -0.02252 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.03502 0.00000 0.04209 0.04210 -0.01123 40 2S -0.15834 0.00000 -0.18991 -0.19018 0.05022 41 2PX 0.00510 0.00000 0.00736 0.00735 0.03940 42 2PY 0.01064 0.00000 0.01103 0.01104 0.06004 43 2PZ 0.00000 0.00142 0.00000 0.00000 0.00000 44 3S 0.31486 0.00000 0.37986 0.37945 -0.11282 45 3PX -0.01196 0.00000 -0.01703 -0.01710 -0.09752 46 3PY -0.02493 0.00000 -0.02565 -0.02569 -0.14903 47 3PZ 0.00000 -0.00355 0.00000 0.00000 0.00000 48 4S 0.13019 0.00000 0.14697 0.15158 -0.06925 49 4PX -0.00244 0.00000 0.00027 0.00006 -0.03646 50 4PY -0.00118 0.00000 0.00150 0.00125 -0.04897 51 4PZ 0.00000 0.00261 0.00000 0.00000 0.00000 52 5XX -0.00375 0.00000 -0.00362 -0.00380 0.00216 53 5YY 0.00151 0.00000 0.00068 0.00050 0.01002 54 5ZZ -0.00560 0.00000 -0.00610 -0.00627 -0.00317 55 5XY 0.00437 0.00000 0.00531 0.00531 0.01053 56 5XZ 0.00000 0.00056 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00038 0.00000 0.00000 0.00000 58 4 Cl 1S 0.03502 0.00000 -0.04209 -0.04210 -0.01123 59 2S -0.15834 0.00000 0.18991 0.19018 0.05022 60 2PX 0.00510 0.00000 -0.00736 -0.00735 0.03940 61 2PY -0.01064 0.00000 0.01103 0.01104 -0.06004 62 2PZ 0.00000 0.00142 0.00000 0.00000 0.00000 63 3S 0.31486 0.00000 -0.37986 -0.37945 -0.11282 64 3PX -0.01196 0.00000 0.01703 0.01710 -0.09752 65 3PY 0.02493 0.00000 -0.02565 -0.02569 0.14903 66 3PZ 0.00000 -0.00355 0.00000 0.00000 0.00000 67 4S 0.13019 0.00000 -0.14697 -0.15158 -0.06925 68 4PX -0.00244 0.00000 -0.00027 -0.00006 -0.03646 69 4PY 0.00118 0.00000 0.00150 0.00125 0.04897 70 4PZ 0.00000 0.00261 0.00000 0.00000 0.00000 71 5XX -0.00375 0.00000 0.00362 0.00380 0.00216 72 5YY 0.00151 0.00000 -0.00068 -0.00050 0.01002 73 5ZZ -0.00560 0.00000 0.00610 0.00627 -0.00317 74 5XY -0.00437 0.00000 0.00531 0.00531 -0.01053 75 5XZ 0.00000 0.00056 0.00000 0.00000 0.00000 76 5YZ 0.00000 -0.00038 0.00000 0.00000 0.00000 77 5 Cl 1S 0.03502 0.00000 0.04209 -0.04210 0.01123 78 2S -0.15834 0.00000 -0.18991 0.19018 -0.05022 79 2PX -0.00510 0.00000 -0.00736 0.00735 0.03940 80 2PY 0.01064 0.00000 0.01103 -0.01104 -0.06004 81 2PZ 0.00000 0.00142 0.00000 0.00000 0.00000 82 3S 0.31486 0.00000 0.37986 -0.37945 0.11282 83 3PX 0.01196 0.00000 0.01703 -0.01710 -0.09752 84 3PY -0.02493 0.00000 -0.02565 0.02569 0.14903 85 3PZ 0.00000 -0.00355 0.00000 0.00000 0.00000 86 4S 0.13019 0.00000 0.14697 -0.15158 0.06925 87 4PX 0.00244 0.00000 -0.00027 0.00006 -0.03646 88 4PY -0.00118 0.00000 0.00150 -0.00125 0.04897 89 4PZ 0.00000 0.00261 0.00000 0.00000 0.00000 90 5XX -0.00375 0.00000 -0.00362 0.00380 -0.00216 91 5YY 0.00151 0.00000 0.00068 -0.00050 -0.01002 92 5ZZ -0.00560 0.00000 -0.00610 0.00627 0.00317 93 5XY -0.00437 0.00000 -0.00531 0.00531 0.01053 94 5XZ 0.00000 -0.00056 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00038 0.00000 0.00000 0.00000 96 6 Cl 1S 0.03502 0.00000 -0.04209 0.04210 0.01123 97 2S -0.15834 0.00000 0.18991 -0.19018 -0.05022 98 2PX -0.00510 0.00000 0.00736 -0.00735 0.03940 99 2PY -0.01064 0.00000 0.01103 -0.01104 0.06004 100 2PZ 0.00000 0.00142 0.00000 0.00000 0.00000 101 3S 0.31486 0.00000 -0.37986 0.37945 0.11282 102 3PX 0.01196 0.00000 -0.01703 0.01710 -0.09752 103 3PY 0.02493 0.00000 -0.02565 0.02569 -0.14903 104 3PZ 0.00000 -0.00355 0.00000 0.00000 0.00000 105 4S 0.13019 0.00000 -0.14697 0.15158 0.06925 106 4PX 0.00244 0.00000 0.00027 -0.00006 -0.03646 107 4PY 0.00118 0.00000 0.00150 -0.00125 -0.04897 108 4PZ 0.00000 0.00261 0.00000 0.00000 0.00000 109 5XX -0.00375 0.00000 0.00362 -0.00380 -0.00216 110 5YY 0.00151 0.00000 -0.00068 0.00050 -0.01002 111 5ZZ -0.00560 0.00000 0.00610 -0.00627 0.00317 112 5XY 0.00437 0.00000 -0.00531 0.00531 -0.01053 113 5XZ 0.00000 -0.00056 0.00000 0.00000 0.00000 114 5YZ 0.00000 -0.00038 0.00000 0.00000 0.00000 115 7 Br 1S 0.02062 0.03764 0.00000 0.00000 0.00000 116 2S -0.13421 -0.24490 0.00000 0.00000 0.00000 117 3S 0.15627 0.28503 0.00000 0.00000 0.00000 118 4S 0.27599 0.50383 0.00000 0.00000 0.00000 119 5S -0.25687 -0.44682 0.00000 0.00000 0.00000 120 6S -0.07579 -0.19670 0.00000 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.04366 122 7PY 0.00000 0.00000 0.00093 0.00000 0.00000 123 7PZ 0.00381 0.00529 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 -0.13407 125 8PY 0.00000 0.00000 -0.00284 0.00000 0.00000 126 8PZ -0.01164 -0.01620 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.23740 128 9PY 0.00000 0.00000 0.00513 0.00000 0.00000 129 9PZ 0.02192 0.02965 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 0.17481 131 10PY 0.00000 0.00000 -0.00026 0.00000 0.00000 132 10PZ -0.00344 0.00988 0.00000 0.00000 0.00000 133 11XX -0.07037 -0.12650 0.00000 0.00000 0.00000 134 11YY -0.07321 -0.13310 0.00000 0.00000 0.00000 135 11ZZ -0.06868 -0.12740 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 -0.00070 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.01463 138 11YZ 0.00000 0.00000 0.00049 0.00000 0.00000 139 12XX -0.03805 -0.06265 0.00000 0.00000 0.00000 140 12YY -0.03231 -0.04955 0.00000 0.00000 0.00000 141 12ZZ -0.03896 -0.06412 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00001 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 -0.03468 144 12YZ 0.00000 0.00000 0.00073 0.00000 0.00000 145 8 Br 1S 0.02062 -0.03764 0.00000 0.00000 0.00000 146 2S -0.13421 0.24490 0.00000 0.00000 0.00000 147 3S 0.15627 -0.28503 0.00000 0.00000 0.00000 148 4S 0.27599 -0.50383 0.00000 0.00000 0.00000 149 5S -0.25687 0.44682 0.00000 0.00000 0.00000 150 6S -0.07579 0.19670 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.04366 152 7PY 0.00000 0.00000 0.00093 0.00000 0.00000 153 7PZ -0.00381 0.00529 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 -0.13407 155 8PY 0.00000 0.00000 -0.00284 0.00000 0.00000 156 8PZ 0.01164 -0.01620 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.23740 158 9PY 0.00000 0.00000 0.00513 0.00000 0.00000 159 9PZ -0.02192 0.02965 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.17481 161 10PY 0.00000 0.00000 -0.00026 0.00000 0.00000 162 10PZ 0.00344 0.00988 0.00000 0.00000 0.00000 163 11XX -0.07037 0.12650 0.00000 0.00000 0.00000 164 11YY -0.07321 0.13310 0.00000 0.00000 0.00000 165 11ZZ -0.06868 0.12740 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 -0.00070 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 -0.01463 168 11YZ 0.00000 0.00000 -0.00049 0.00000 0.00000 169 12XX -0.03805 0.06265 0.00000 0.00000 0.00000 170 12YY -0.03231 0.04955 0.00000 0.00000 0.00000 171 12ZZ -0.03896 0.06412 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00001 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.03468 174 12YZ 0.00000 0.00000 -0.00073 0.00000 0.00000 66 67 68 69 70 (AG)--O (B2G)--O (AG)--O (B2U)--O (B1G)--O Eigenvalues -- -0.48631 -0.43085 -0.42407 -0.41480 -0.39959 1 1 Al 1S 0.02648 0.00000 -0.01210 0.00000 0.00000 2 2S -0.12383 0.00000 0.05468 0.00000 0.00000 3 2PX 0.02673 0.00000 0.08083 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.08682 0.09127 5 2PZ 0.00000 -0.08006 0.00000 0.00000 0.00000 6 3S 0.31837 0.00000 -0.16611 0.00000 0.00000 7 3PX -0.06341 0.00000 -0.20494 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22453 -0.23678 9 3PZ 0.00000 0.19142 0.00000 0.00000 0.00000 10 4S -0.00938 0.00000 -0.00271 0.00000 0.00000 11 4PX -0.00076 0.00000 -0.00710 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.02281 0.02036 13 4PZ 0.00000 0.01869 0.00000 0.00000 0.00000 14 5XX 0.01290 0.00000 0.03373 0.00000 0.00000 15 5YY -0.00731 0.00000 -0.03126 0.00000 0.00000 16 5ZZ -0.02726 0.00000 0.02395 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.01383 -0.04458 18 5XZ 0.00000 -0.03474 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.02648 0.00000 -0.01210 0.00000 0.00000 21 2S -0.12383 0.00000 0.05468 0.00000 0.00000 22 2PX -0.02673 0.00000 -0.08083 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.08682 -0.09127 24 2PZ 0.00000 0.08006 0.00000 0.00000 0.00000 25 3S 0.31837 0.00000 -0.16611 0.00000 0.00000 26 3PX 0.06341 0.00000 0.20494 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.22453 0.23678 28 3PZ 0.00000 -0.19142 0.00000 0.00000 0.00000 29 4S -0.00938 0.00000 -0.00271 0.00000 0.00000 30 4PX 0.00076 0.00000 0.00710 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.02281 -0.02036 32 4PZ 0.00000 -0.01869 0.00000 0.00000 0.00000 33 5XX 0.01290 0.00000 0.03373 0.00000 0.00000 34 5YY -0.00731 0.00000 -0.03126 0.00000 0.00000 35 5ZZ -0.02726 0.00000 0.02395 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 -0.01383 -0.04458 37 5XZ 0.00000 -0.03474 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S -0.00850 0.00000 0.00762 -0.00713 0.00695 40 2S 0.03811 0.00000 -0.03524 0.03361 -0.03239 41 2PX 0.03391 0.00000 -0.02681 0.07637 -0.08430 42 2PY 0.04799 0.00000 -0.10140 0.07297 -0.10358 43 2PZ 0.00000 -0.04161 0.00000 0.00000 0.00000 44 3S -0.08534 0.00000 0.07498 -0.06897 0.06829 45 3PX -0.08467 0.00000 0.06677 -0.19203 0.21264 46 3PY -0.11930 0.00000 0.25475 -0.18332 0.26128 47 3PZ 0.00000 0.10488 0.00000 0.00000 0.00000 48 4S -0.05043 0.00000 0.07799 -0.09239 0.07821 49 4PX -0.02806 0.00000 0.02145 -0.07248 0.08297 50 4PY -0.04235 0.00000 0.09072 -0.05652 0.09218 51 4PZ 0.00000 0.04438 0.00000 0.00000 0.00000 52 5XX 0.00261 0.00000 0.00280 0.00603 -0.00382 53 5YY 0.00802 0.00000 -0.01519 0.00656 -0.00904 54 5ZZ -0.00336 0.00000 0.00350 -0.00252 0.00417 55 5XY 0.00869 0.00000 -0.00732 0.01134 -0.01291 56 5XZ 0.00000 -0.00517 0.00000 0.00000 0.00000 57 5YZ 0.00000 -0.00680 0.00000 0.00000 0.00000 58 4 Cl 1S -0.00850 0.00000 0.00762 0.00713 -0.00695 59 2S 0.03811 0.00000 -0.03524 -0.03361 0.03239 60 2PX 0.03391 0.00000 -0.02681 -0.07637 0.08430 61 2PY -0.04799 0.00000 0.10140 0.07297 -0.10358 62 2PZ 0.00000 -0.04161 0.00000 0.00000 0.00000 63 3S -0.08534 0.00000 0.07498 0.06897 -0.06829 64 3PX -0.08467 0.00000 0.06677 0.19203 -0.21264 65 3PY 0.11930 0.00000 -0.25475 -0.18332 0.26128 66 3PZ 0.00000 0.10488 0.00000 0.00000 0.00000 67 4S -0.05043 0.00000 0.07799 0.09239 -0.07821 68 4PX -0.02806 0.00000 0.02145 0.07248 -0.08297 69 4PY 0.04235 0.00000 -0.09072 -0.05652 0.09218 70 4PZ 0.00000 0.04438 0.00000 0.00000 0.00000 71 5XX 0.00261 0.00000 0.00280 -0.00603 0.00382 72 5YY 0.00802 0.00000 -0.01519 -0.00656 0.00904 73 5ZZ -0.00336 0.00000 0.00350 0.00252 -0.00417 74 5XY -0.00869 0.00000 0.00732 0.01134 -0.01291 75 5XZ 0.00000 -0.00517 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00680 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00850 0.00000 0.00762 -0.00713 -0.00695 78 2S 0.03811 0.00000 -0.03524 0.03361 0.03239 79 2PX -0.03391 0.00000 0.02681 -0.07637 -0.08430 80 2PY 0.04799 0.00000 -0.10140 0.07297 0.10358 81 2PZ 0.00000 0.04161 0.00000 0.00000 0.00000 82 3S -0.08534 0.00000 0.07498 -0.06897 -0.06829 83 3PX 0.08467 0.00000 -0.06677 0.19203 0.21264 84 3PY -0.11930 0.00000 0.25475 -0.18332 -0.26128 85 3PZ 0.00000 -0.10488 0.00000 0.00000 0.00000 86 4S -0.05043 0.00000 0.07799 -0.09239 -0.07821 87 4PX 0.02806 0.00000 -0.02145 0.07248 0.08297 88 4PY -0.04235 0.00000 0.09072 -0.05652 -0.09218 89 4PZ 0.00000 -0.04438 0.00000 0.00000 0.00000 90 5XX 0.00261 0.00000 0.00280 0.00603 0.00382 91 5YY 0.00802 0.00000 -0.01519 0.00656 0.00904 92 5ZZ -0.00336 0.00000 0.00350 -0.00252 -0.00417 93 5XY -0.00869 0.00000 0.00732 -0.01134 -0.01291 94 5XZ 0.00000 -0.00517 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00680 0.00000 0.00000 0.00000 96 6 Cl 1S -0.00850 0.00000 0.00762 0.00713 0.00695 97 2S 0.03811 0.00000 -0.03524 -0.03361 -0.03239 98 2PX -0.03391 0.00000 0.02681 0.07637 0.08430 99 2PY -0.04799 0.00000 0.10140 0.07297 0.10358 100 2PZ 0.00000 0.04161 0.00000 0.00000 0.00000 101 3S -0.08534 0.00000 0.07498 0.06897 0.06829 102 3PX 0.08467 0.00000 -0.06677 -0.19203 -0.21264 103 3PY 0.11930 0.00000 -0.25475 -0.18332 -0.26128 104 3PZ 0.00000 -0.10488 0.00000 0.00000 0.00000 105 4S -0.05043 0.00000 0.07799 0.09239 0.07821 106 4PX 0.02806 0.00000 -0.02145 -0.07248 -0.08297 107 4PY 0.04235 0.00000 -0.09072 -0.05652 -0.09218 108 4PZ 0.00000 -0.04438 0.00000 0.00000 0.00000 109 5XX 0.00261 0.00000 0.00280 -0.00603 -0.00382 110 5YY 0.00802 0.00000 -0.01519 -0.00656 -0.00904 111 5ZZ -0.00336 0.00000 0.00350 0.00252 0.00417 112 5XY 0.00869 0.00000 -0.00732 -0.01134 -0.01291 113 5XZ 0.00000 -0.00517 0.00000 0.00000 0.00000 114 5YZ 0.00000 -0.00680 0.00000 0.00000 0.00000 115 7 Br 1S 0.01125 0.00000 0.00245 0.00000 0.00000 116 2S -0.07371 0.00000 -0.01614 0.00000 0.00000 117 3S 0.08637 0.00000 0.01901 0.00000 0.00000 118 4S 0.15638 0.00000 0.03457 0.00000 0.00000 119 5S -0.14677 0.00000 -0.00552 0.00000 0.00000 120 6S -0.10078 0.00000 -0.09222 0.00000 0.00000 121 7PX 0.00000 0.06624 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.03890 0.00000 123 7PZ -0.05013 0.00000 -0.03901 0.00000 0.00000 124 8PX 0.00000 -0.20383 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 -0.11974 0.00000 126 8PZ 0.15394 0.00000 0.12006 0.00000 0.00000 127 9PX 0.00000 0.37106 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.21751 0.00000 129 9PZ -0.27332 0.00000 -0.21893 0.00000 0.00000 130 10PX 0.00000 0.24963 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.15977 0.00000 132 10PZ -0.19037 0.00000 -0.14231 0.00000 0.00000 133 11XX -0.03719 0.00000 -0.00332 0.00000 0.00000 134 11YY -0.03143 0.00000 -0.00604 0.00000 0.00000 135 11ZZ -0.04847 0.00000 -0.01654 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00394 137 11XZ 0.00000 0.01147 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00703 0.00000 139 12XX -0.02035 0.00000 -0.00795 0.00000 0.00000 140 12YY -0.02665 0.00000 0.00460 0.00000 0.00000 141 12ZZ 0.01342 0.00000 0.02690 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 -0.00755 143 12XZ 0.00000 -0.02461 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 -0.01835 0.00000 145 8 Br 1S 0.01125 0.00000 0.00245 0.00000 0.00000 146 2S -0.07371 0.00000 -0.01614 0.00000 0.00000 147 3S 0.08637 0.00000 0.01901 0.00000 0.00000 148 4S 0.15638 0.00000 0.03457 0.00000 0.00000 149 5S -0.14677 0.00000 -0.00552 0.00000 0.00000 150 6S -0.10078 0.00000 -0.09222 0.00000 0.00000 151 7PX 0.00000 -0.06624 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.03890 0.00000 153 7PZ 0.05013 0.00000 0.03901 0.00000 0.00000 154 8PX 0.00000 0.20383 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 -0.11974 0.00000 156 8PZ -0.15394 0.00000 -0.12006 0.00000 0.00000 157 9PX 0.00000 -0.37106 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.21751 0.00000 159 9PZ 0.27332 0.00000 0.21893 0.00000 0.00000 160 10PX 0.00000 -0.24963 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.15977 0.00000 162 10PZ 0.19037 0.00000 0.14231 0.00000 0.00000 163 11XX -0.03719 0.00000 -0.00332 0.00000 0.00000 164 11YY -0.03143 0.00000 -0.00604 0.00000 0.00000 165 11ZZ -0.04847 0.00000 -0.01654 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00394 167 11XZ 0.00000 0.01147 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 -0.00703 0.00000 169 12XX -0.02035 0.00000 -0.00795 0.00000 0.00000 170 12YY -0.02665 0.00000 0.00460 0.00000 0.00000 171 12ZZ 0.01342 0.00000 0.02690 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 -0.00755 173 12XZ 0.00000 -0.02461 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.01835 0.00000 71 72 73 74 75 (B3U)--O (B1U)--O (B3G)--O (B2U)--O (AG)--O Eigenvalues -- -0.39949 -0.38326 -0.36989 -0.36694 -0.35370 1 1 Al 1S -0.00514 0.00000 0.00000 0.00000 -0.00114 2 2S 0.01991 0.00000 0.00000 0.00000 0.00773 3 2PX 0.07643 0.00000 0.00000 0.00000 -0.00867 4 2PY 0.00000 0.00000 0.00000 0.03162 0.00000 5 2PZ 0.00000 0.06094 0.00000 0.00000 0.00000 6 3S -0.08838 0.00000 0.00000 0.00000 -0.00324 7 3PX -0.18857 0.00000 0.00000 0.00000 0.02057 8 3PY 0.00000 0.00000 0.00000 -0.08096 0.00000 9 3PZ 0.00000 -0.15090 0.00000 0.00000 0.00000 10 4S 0.04355 0.00000 0.00000 0.00000 -0.02879 11 4PX -0.01838 0.00000 0.00000 0.00000 0.07163 12 4PY 0.00000 0.00000 0.00000 0.06337 0.00000 13 4PZ 0.00000 0.00574 0.00000 0.00000 0.00000 14 5XX -0.00581 0.00000 0.00000 0.00000 0.05071 15 5YY -0.03092 0.00000 0.00000 0.00000 -0.05320 16 5ZZ 0.05027 0.00000 0.00000 0.00000 0.00205 17 5XY 0.00000 0.00000 0.00000 -0.06755 0.00000 18 5XZ 0.00000 0.03682 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.04898 0.00000 0.00000 20 2 Al 1S 0.00514 0.00000 0.00000 0.00000 -0.00114 21 2S -0.01991 0.00000 0.00000 0.00000 0.00773 22 2PX 0.07643 0.00000 0.00000 0.00000 0.00867 23 2PY 0.00000 0.00000 0.00000 0.03162 0.00000 24 2PZ 0.00000 0.06094 0.00000 0.00000 0.00000 25 3S 0.08838 0.00000 0.00000 0.00000 -0.00324 26 3PX -0.18857 0.00000 0.00000 0.00000 -0.02057 27 3PY 0.00000 0.00000 0.00000 -0.08096 0.00000 28 3PZ 0.00000 -0.15090 0.00000 0.00000 0.00000 29 4S -0.04355 0.00000 0.00000 0.00000 -0.02879 30 4PX -0.01838 0.00000 0.00000 0.00000 -0.07163 31 4PY 0.00000 0.00000 0.00000 0.06337 0.00000 32 4PZ 0.00000 0.00574 0.00000 0.00000 0.00000 33 5XX 0.00581 0.00000 0.00000 0.00000 0.05071 34 5YY 0.03092 0.00000 0.00000 0.00000 -0.05320 35 5ZZ -0.05027 0.00000 0.00000 0.00000 0.00205 36 5XY 0.00000 0.00000 0.00000 0.06755 0.00000 37 5XZ 0.00000 -0.03682 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.04898 0.00000 0.00000 39 3 Cl 1S 0.00455 0.00000 0.00000 0.00166 0.00035 40 2S -0.02133 0.00000 0.00000 -0.00774 -0.00151 41 2PX -0.00431 0.00000 0.00000 -0.01113 -0.12781 42 2PY -0.10261 0.00000 0.00000 -0.09740 0.04485 43 2PZ 0.00000 0.04774 -0.06778 0.00000 0.00000 44 3S 0.04443 0.00000 0.00000 0.01639 0.00344 45 3PX 0.01026 0.00000 0.00000 0.02807 0.32664 46 3PY 0.25904 0.00000 0.00000 0.24782 -0.11483 47 3PZ 0.00000 -0.12106 0.17110 0.00000 0.00000 48 4S 0.05109 0.00000 0.00000 0.00733 -0.00472 49 4PX -0.00278 0.00000 0.00000 0.00445 0.16278 50 4PY 0.10327 0.00000 0.00000 0.10889 -0.06154 51 4PZ 0.00000 -0.05975 0.09883 0.00000 0.00000 52 5XX 0.00451 0.00000 0.00000 0.00397 -0.00843 53 5YY -0.01468 0.00000 0.00000 -0.00869 0.00818 54 5ZZ 0.00415 0.00000 0.00000 0.00335 0.00087 55 5XY -0.00384 0.00000 0.00000 -0.00522 -0.00727 56 5XZ 0.00000 0.00411 -0.00541 0.00000 0.00000 57 5YZ 0.00000 0.00568 -0.00553 0.00000 0.00000 58 4 Cl 1S 0.00455 0.00000 0.00000 -0.00166 0.00035 59 2S -0.02133 0.00000 0.00000 0.00774 -0.00151 60 2PX -0.00431 0.00000 0.00000 0.01113 -0.12781 61 2PY 0.10261 0.00000 0.00000 -0.09740 -0.04485 62 2PZ 0.00000 0.04774 0.06778 0.00000 0.00000 63 3S 0.04443 0.00000 0.00000 -0.01639 0.00344 64 3PX 0.01026 0.00000 0.00000 -0.02807 0.32664 65 3PY -0.25904 0.00000 0.00000 0.24782 0.11483 66 3PZ 0.00000 -0.12106 -0.17110 0.00000 0.00000 67 4S 0.05109 0.00000 0.00000 -0.00733 -0.00472 68 4PX -0.00278 0.00000 0.00000 -0.00445 0.16278 69 4PY -0.10327 0.00000 0.00000 0.10889 0.06154 70 4PZ 0.00000 -0.05975 -0.09883 0.00000 0.00000 71 5XX 0.00451 0.00000 0.00000 -0.00397 -0.00843 72 5YY -0.01468 0.00000 0.00000 0.00869 0.00818 73 5ZZ 0.00415 0.00000 0.00000 -0.00335 0.00087 74 5XY 0.00384 0.00000 0.00000 -0.00522 0.00727 75 5XZ 0.00000 0.00411 0.00541 0.00000 0.00000 76 5YZ 0.00000 -0.00568 -0.00553 0.00000 0.00000 77 5 Cl 1S -0.00455 0.00000 0.00000 0.00166 0.00035 78 2S 0.02133 0.00000 0.00000 -0.00774 -0.00151 79 2PX -0.00431 0.00000 0.00000 0.01113 0.12781 80 2PY 0.10261 0.00000 0.00000 -0.09740 0.04485 81 2PZ 0.00000 0.04774 -0.06778 0.00000 0.00000 82 3S -0.04443 0.00000 0.00000 0.01639 0.00344 83 3PX 0.01026 0.00000 0.00000 -0.02807 -0.32664 84 3PY -0.25904 0.00000 0.00000 0.24782 -0.11483 85 3PZ 0.00000 -0.12106 0.17110 0.00000 0.00000 86 4S -0.05109 0.00000 0.00000 0.00733 -0.00472 87 4PX -0.00278 0.00000 0.00000 -0.00445 -0.16278 88 4PY -0.10327 0.00000 0.00000 0.10889 -0.06154 89 4PZ 0.00000 -0.05975 0.09883 0.00000 0.00000 90 5XX -0.00451 0.00000 0.00000 0.00397 -0.00843 91 5YY 0.01468 0.00000 0.00000 -0.00869 0.00818 92 5ZZ -0.00415 0.00000 0.00000 0.00335 0.00087 93 5XY -0.00384 0.00000 0.00000 0.00522 0.00727 94 5XZ 0.00000 -0.00411 0.00541 0.00000 0.00000 95 5YZ 0.00000 0.00568 -0.00553 0.00000 0.00000 96 6 Cl 1S -0.00455 0.00000 0.00000 -0.00166 0.00035 97 2S 0.02133 0.00000 0.00000 0.00774 -0.00151 98 2PX -0.00431 0.00000 0.00000 -0.01113 0.12781 99 2PY -0.10261 0.00000 0.00000 -0.09740 -0.04485 100 2PZ 0.00000 0.04774 0.06778 0.00000 0.00000 101 3S -0.04443 0.00000 0.00000 -0.01639 0.00344 102 3PX 0.01026 0.00000 0.00000 0.02807 -0.32664 103 3PY 0.25904 0.00000 0.00000 0.24782 0.11483 104 3PZ 0.00000 -0.12106 -0.17110 0.00000 0.00000 105 4S -0.05109 0.00000 0.00000 -0.00733 -0.00472 106 4PX -0.00278 0.00000 0.00000 0.00445 -0.16278 107 4PY 0.10327 0.00000 0.00000 0.10889 0.06154 108 4PZ 0.00000 -0.05975 -0.09883 0.00000 0.00000 109 5XX -0.00451 0.00000 0.00000 -0.00397 -0.00843 110 5YY 0.01468 0.00000 0.00000 0.00869 0.00818 111 5ZZ -0.00415 0.00000 0.00000 -0.00335 0.00087 112 5XY 0.00384 0.00000 0.00000 0.00522 -0.00727 113 5XZ 0.00000 -0.00411 -0.00541 0.00000 0.00000 114 5YZ 0.00000 -0.00568 -0.00553 0.00000 0.00000 115 7 Br 1S 0.00000 -0.00455 0.00000 0.00000 -0.00093 116 2S 0.00000 0.02943 0.00000 0.00000 0.00563 117 3S 0.00000 -0.03366 0.00000 0.00000 -0.00564 118 4S 0.00000 -0.06480 0.00000 0.00000 -0.01364 119 5S 0.00000 0.04226 0.00000 0.00000 -0.02135 120 6S 0.00000 0.09323 0.00000 0.00000 0.12125 121 7PX 0.04789 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.06607 0.05593 0.00000 123 7PZ 0.00000 0.07215 0.00000 0.00000 -0.01557 124 8PX -0.14750 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 -0.20357 -0.17243 0.00000 126 8PZ 0.00000 -0.22233 0.00000 0.00000 0.04797 127 9PX 0.26973 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.36843 0.31609 0.00000 129 9PZ 0.00000 0.40734 0.00000 0.00000 -0.08671 130 10PX 0.18899 0.00000 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.31567 0.24778 0.00000 132 10PZ 0.00000 0.30446 0.00000 0.00000 -0.09633 133 11XX 0.00000 0.01755 0.00000 0.00000 0.00332 134 11YY 0.00000 0.01027 0.00000 0.00000 0.00475 135 11ZZ 0.00000 0.01750 0.00000 0.00000 -0.00080 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00758 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00482 0.00511 0.00000 139 12XX 0.00000 -0.00646 0.00000 0.00000 -0.01788 140 12YY 0.00000 0.00294 0.00000 0.00000 -0.02136 141 12ZZ 0.00000 -0.02151 0.00000 0.00000 -0.00093 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ -0.01621 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 -0.01878 -0.01954 0.00000 145 8 Br 1S 0.00000 0.00455 0.00000 0.00000 -0.00093 146 2S 0.00000 -0.02943 0.00000 0.00000 0.00563 147 3S 0.00000 0.03366 0.00000 0.00000 -0.00564 148 4S 0.00000 0.06480 0.00000 0.00000 -0.01364 149 5S 0.00000 -0.04226 0.00000 0.00000 -0.02135 150 6S 0.00000 -0.09323 0.00000 0.00000 0.12125 151 7PX 0.04789 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 -0.06607 0.05593 0.00000 153 7PZ 0.00000 0.07215 0.00000 0.00000 0.01557 154 8PX -0.14750 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.20357 -0.17243 0.00000 156 8PZ 0.00000 -0.22233 0.00000 0.00000 -0.04797 157 9PX 0.26973 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 -0.36843 0.31609 0.00000 159 9PZ 0.00000 0.40734 0.00000 0.00000 0.08671 160 10PX 0.18899 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 -0.31567 0.24778 0.00000 162 10PZ 0.00000 0.30446 0.00000 0.00000 0.09633 163 11XX 0.00000 -0.01755 0.00000 0.00000 0.00332 164 11YY 0.00000 -0.01027 0.00000 0.00000 0.00475 165 11ZZ 0.00000 -0.01750 0.00000 0.00000 -0.00080 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ -0.00758 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00482 -0.00511 0.00000 169 12XX 0.00000 0.00646 0.00000 0.00000 -0.01788 170 12YY 0.00000 -0.00294 0.00000 0.00000 -0.02136 171 12ZZ 0.00000 0.02151 0.00000 0.00000 -0.00093 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.01621 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 -0.01878 0.01954 0.00000 76 77 78 79 80 (B1U)--O (B3U)--O (AU)--O (B2G)--O (B1G)--O Eigenvalues -- -0.35322 -0.34992 -0.34436 -0.34258 -0.33645 1 1 Al 1S 0.00000 -0.00121 0.00000 0.00000 0.00000 2 2S 0.00000 0.00865 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.00403 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00243 5 2PZ -0.02205 0.00000 0.00000 -0.00826 0.00000 6 3S 0.00000 -0.00168 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01210 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00823 9 3PZ 0.06048 0.00000 0.00000 0.02426 0.00000 10 4S 0.00000 -0.08625 0.00000 0.00000 0.00000 11 4PX 0.00000 0.11988 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.04043 13 4PZ 0.06779 0.00000 0.00000 0.05418 0.00000 14 5XX 0.00000 0.03514 0.00000 0.00000 0.00000 15 5YY 0.00000 -0.05921 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.02447 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.03943 18 5XZ 0.04409 0.00000 0.00000 0.04413 0.00000 19 5YZ 0.00000 0.00000 0.04949 0.00000 0.00000 20 2 Al 1S 0.00000 0.00121 0.00000 0.00000 0.00000 21 2S 0.00000 -0.00865 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.00403 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.00243 24 2PZ -0.02205 0.00000 0.00000 0.00826 0.00000 25 3S 0.00000 0.00168 0.00000 0.00000 0.00000 26 3PX 0.00000 0.01210 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00823 28 3PZ 0.06048 0.00000 0.00000 -0.02426 0.00000 29 4S 0.00000 0.08625 0.00000 0.00000 0.00000 30 4PX 0.00000 0.11988 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.04043 32 4PZ 0.06779 0.00000 0.00000 -0.05418 0.00000 33 5XX 0.00000 -0.03514 0.00000 0.00000 0.00000 34 5YY 0.00000 0.05921 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.02447 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.03943 37 5XZ -0.04409 0.00000 0.00000 0.04413 0.00000 38 5YZ 0.00000 0.00000 -0.04949 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00021 0.00000 0.00000 0.00021 40 2S 0.00000 -0.00111 0.00000 0.00000 -0.00106 41 2PX 0.00000 -0.13008 0.00000 0.00000 -0.10829 42 2PY 0.00000 0.03051 0.00000 0.00000 0.09415 43 2PZ -0.12614 0.00000 -0.14076 -0.13120 0.00000 44 3S 0.00000 0.00164 0.00000 0.00000 0.00206 45 3PX 0.00000 0.33335 0.00000 0.00000 0.27711 46 3PY 0.00000 -0.07858 0.00000 0.00000 -0.24100 47 3PZ 0.32255 0.00000 0.35840 0.33598 0.00000 48 4S 0.00000 -0.00371 0.00000 0.00000 0.01351 49 4PX 0.00000 0.15931 0.00000 0.00000 0.15210 50 4PY 0.00000 -0.04292 0.00000 0.00000 -0.12672 51 4PZ 0.16175 0.00000 0.20193 0.17341 0.00000 52 5XX 0.00000 -0.00778 0.00000 0.00000 -0.00824 53 5YY 0.00000 0.00629 0.00000 0.00000 0.00753 54 5ZZ 0.00000 0.00185 0.00000 0.00000 -0.00064 55 5XY 0.00000 -0.00764 0.00000 0.00000 -0.00264 56 5XZ -0.00487 0.00000 -0.00604 -0.00384 0.00000 57 5YZ -0.01010 0.00000 -0.00889 -0.00896 0.00000 58 4 Cl 1S 0.00000 0.00021 0.00000 0.00000 -0.00021 59 2S 0.00000 -0.00111 0.00000 0.00000 0.00106 60 2PX 0.00000 -0.13008 0.00000 0.00000 0.10829 61 2PY 0.00000 -0.03051 0.00000 0.00000 0.09415 62 2PZ -0.12614 0.00000 0.14076 -0.13120 0.00000 63 3S 0.00000 0.00164 0.00000 0.00000 -0.00206 64 3PX 0.00000 0.33335 0.00000 0.00000 -0.27711 65 3PY 0.00000 0.07858 0.00000 0.00000 -0.24100 66 3PZ 0.32255 0.00000 -0.35840 0.33598 0.00000 67 4S 0.00000 -0.00371 0.00000 0.00000 -0.01351 68 4PX 0.00000 0.15931 0.00000 0.00000 -0.15210 69 4PY 0.00000 0.04292 0.00000 0.00000 -0.12672 70 4PZ 0.16175 0.00000 -0.20193 0.17341 0.00000 71 5XX 0.00000 -0.00778 0.00000 0.00000 0.00824 72 5YY 0.00000 0.00629 0.00000 0.00000 -0.00753 73 5ZZ 0.00000 0.00185 0.00000 0.00000 0.00064 74 5XY 0.00000 0.00764 0.00000 0.00000 -0.00264 75 5XZ -0.00487 0.00000 0.00604 -0.00384 0.00000 76 5YZ 0.01010 0.00000 -0.00889 0.00896 0.00000 77 5 Cl 1S 0.00000 -0.00021 0.00000 0.00000 -0.00021 78 2S 0.00000 0.00111 0.00000 0.00000 0.00106 79 2PX 0.00000 -0.13008 0.00000 0.00000 -0.10829 80 2PY 0.00000 -0.03051 0.00000 0.00000 -0.09415 81 2PZ -0.12614 0.00000 0.14076 0.13120 0.00000 82 3S 0.00000 -0.00164 0.00000 0.00000 -0.00206 83 3PX 0.00000 0.33335 0.00000 0.00000 0.27711 84 3PY 0.00000 0.07858 0.00000 0.00000 0.24100 85 3PZ 0.32255 0.00000 -0.35840 -0.33598 0.00000 86 4S 0.00000 0.00371 0.00000 0.00000 -0.01351 87 4PX 0.00000 0.15931 0.00000 0.00000 0.15210 88 4PY 0.00000 0.04292 0.00000 0.00000 0.12672 89 4PZ 0.16175 0.00000 -0.20193 -0.17341 0.00000 90 5XX 0.00000 0.00778 0.00000 0.00000 0.00824 91 5YY 0.00000 -0.00629 0.00000 0.00000 -0.00753 92 5ZZ 0.00000 -0.00185 0.00000 0.00000 0.00064 93 5XY 0.00000 -0.00764 0.00000 0.00000 -0.00264 94 5XZ 0.00487 0.00000 -0.00604 -0.00384 0.00000 95 5YZ -0.01010 0.00000 0.00889 0.00896 0.00000 96 6 Cl 1S 0.00000 -0.00021 0.00000 0.00000 0.00021 97 2S 0.00000 0.00111 0.00000 0.00000 -0.00106 98 2PX 0.00000 -0.13008 0.00000 0.00000 0.10829 99 2PY 0.00000 0.03051 0.00000 0.00000 -0.09415 100 2PZ -0.12614 0.00000 -0.14076 0.13120 0.00000 101 3S 0.00000 -0.00164 0.00000 0.00000 0.00206 102 3PX 0.00000 0.33335 0.00000 0.00000 -0.27711 103 3PY 0.00000 -0.07858 0.00000 0.00000 0.24100 104 3PZ 0.32255 0.00000 0.35840 -0.33598 0.00000 105 4S 0.00000 0.00371 0.00000 0.00000 0.01351 106 4PX 0.00000 0.15931 0.00000 0.00000 -0.15210 107 4PY 0.00000 -0.04292 0.00000 0.00000 0.12672 108 4PZ 0.16175 0.00000 0.20193 -0.17341 0.00000 109 5XX 0.00000 0.00778 0.00000 0.00000 -0.00824 110 5YY 0.00000 -0.00629 0.00000 0.00000 0.00753 111 5ZZ 0.00000 -0.00185 0.00000 0.00000 -0.00064 112 5XY 0.00000 0.00764 0.00000 0.00000 -0.00264 113 5XZ 0.00487 0.00000 0.00604 -0.00384 0.00000 114 5YZ 0.01010 0.00000 0.00889 -0.00896 0.00000 115 7 Br 1S 0.00150 0.00000 0.00000 0.00000 0.00000 116 2S -0.00963 0.00000 0.00000 0.00000 0.00000 117 3S 0.01086 0.00000 0.00000 0.00000 0.00000 118 4S 0.02126 0.00000 0.00000 0.00000 0.00000 119 5S 0.00391 0.00000 0.00000 0.00000 0.00000 120 6S -0.09967 0.00000 0.00000 0.00000 0.00000 121 7PX 0.00000 0.02477 0.00000 -0.03195 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.03200 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 -0.07636 0.00000 0.09855 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ -0.09872 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.13925 0.00000 -0.18120 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.18291 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 0.13262 0.00000 -0.16103 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.15272 0.00000 0.00000 0.00000 0.00000 133 11XX -0.00756 0.00000 0.00000 0.00000 0.00000 134 11YY -0.00579 0.00000 0.00000 0.00000 0.00000 135 11ZZ -0.00115 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 -0.00360 0.00000 0.00234 137 11XZ 0.00000 0.00119 0.00000 -0.00294 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.01403 0.00000 0.00000 0.00000 0.00000 140 12YY 0.01186 0.00000 0.00000 0.00000 0.00000 141 12ZZ -0.00542 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.01104 0.00000 -0.00551 143 12XZ 0.00000 -0.00579 0.00000 0.00998 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S -0.00150 0.00000 0.00000 0.00000 0.00000 146 2S 0.00963 0.00000 0.00000 0.00000 0.00000 147 3S -0.01086 0.00000 0.00000 0.00000 0.00000 148 4S -0.02126 0.00000 0.00000 0.00000 0.00000 149 5S -0.00391 0.00000 0.00000 0.00000 0.00000 150 6S 0.09967 0.00000 0.00000 0.00000 0.00000 151 7PX 0.00000 0.02477 0.00000 0.03195 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.03200 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 -0.07636 0.00000 -0.09855 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ -0.09872 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.13925 0.00000 0.18120 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.18291 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.13262 0.00000 0.16103 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.15272 0.00000 0.00000 0.00000 0.00000 163 11XX 0.00756 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00579 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00115 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00360 0.00000 0.00234 167 11XZ 0.00000 -0.00119 0.00000 -0.00294 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX -0.01403 0.00000 0.00000 0.00000 0.00000 170 12YY -0.01186 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00542 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 -0.01104 0.00000 -0.00551 173 12XZ 0.00000 0.00579 0.00000 0.00998 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (B3G)--O (B2U)--O (AG)--V (B3U)--V (B1U)--V Eigenvalues -- -0.33412 -0.33027 -0.05550 -0.05396 -0.02852 1 1 Al 1S 0.00000 0.00000 0.03361 0.04170 0.00000 2 2S 0.00000 0.00000 -0.16149 -0.15990 0.00000 3 2PX 0.00000 0.00000 0.01286 0.07783 0.00000 4 2PY 0.00000 0.00445 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.14140 6 3S 0.00000 0.00000 0.46152 0.78754 0.00000 7 3PX 0.00000 0.00000 -0.03376 -0.27478 0.00000 8 3PY 0.00000 -0.01207 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.48401 10 4S 0.00000 0.00000 0.73680 0.23854 0.00000 11 4PX 0.00000 0.00000 0.14633 -0.06325 0.00000 12 4PY 0.00000 -0.01672 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.54080 14 5XX 0.00000 0.00000 -0.02538 -0.00487 0.00000 15 5YY 0.00000 0.00000 -0.03747 -0.03982 0.00000 16 5ZZ 0.00000 0.00000 0.05561 -0.02192 0.00000 17 5XY 0.00000 0.01393 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.02925 19 5YZ 0.02425 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 0.03361 -0.04170 0.00000 21 2S 0.00000 0.00000 -0.16149 0.15990 0.00000 22 2PX 0.00000 0.00000 -0.01286 0.07783 0.00000 23 2PY 0.00000 0.00445 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.14140 25 3S 0.00000 0.00000 0.46152 -0.78754 0.00000 26 3PX 0.00000 0.00000 0.03376 -0.27478 0.00000 27 3PY 0.00000 -0.01207 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.48401 29 4S 0.00000 0.00000 0.73680 -0.23854 0.00000 30 4PX 0.00000 0.00000 -0.14633 -0.06325 0.00000 31 4PY 0.00000 -0.01672 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -0.54080 33 5XX 0.00000 0.00000 -0.02538 0.00487 0.00000 34 5YY 0.00000 0.00000 -0.03747 0.03982 0.00000 35 5ZZ 0.00000 0.00000 0.05561 0.02192 0.00000 36 5XY 0.00000 -0.01393 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.02925 38 5YZ 0.02425 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00001 -0.01220 -0.00776 0.00000 40 2S 0.00000 -0.00051 0.05577 0.03191 0.00000 41 2PX 0.00000 -0.11453 -0.03456 -0.04081 0.00000 42 2PY 0.00000 0.06922 -0.06352 -0.04700 0.00000 43 2PZ -0.12417 0.00000 0.00000 0.00000 -0.06032 44 3S 0.00000 -0.00082 -0.13011 -0.09152 0.00000 45 3PX 0.00000 0.29367 0.09430 0.11015 0.00000 46 3PY 0.00000 -0.17717 0.16860 0.12813 0.00000 47 3PZ 0.31754 0.00000 0.00000 0.00000 0.15997 48 4S 0.00000 0.01081 -0.26122 -0.06997 0.00000 49 4PX 0.00000 0.15838 0.09269 0.10368 0.00000 50 4PY 0.00000 -0.09806 0.21235 0.10825 0.00000 51 4PZ 0.17552 0.00000 0.00000 0.00000 0.18349 52 5XX 0.00000 -0.00676 0.00126 0.00457 0.00000 53 5YY 0.00000 0.00487 0.01263 0.00587 0.00000 54 5ZZ 0.00000 0.00020 0.00027 -0.00939 0.00000 55 5XY 0.00000 -0.00351 0.00973 0.01725 0.00000 56 5XZ -0.00356 0.00000 0.00000 0.00000 0.01555 57 5YZ -0.00691 0.00000 0.00000 0.00000 0.03041 58 4 Cl 1S 0.00000 -0.00001 -0.01220 -0.00776 0.00000 59 2S 0.00000 0.00051 0.05577 0.03191 0.00000 60 2PX 0.00000 0.11453 -0.03456 -0.04081 0.00000 61 2PY 0.00000 0.06922 0.06352 0.04700 0.00000 62 2PZ 0.12417 0.00000 0.00000 0.00000 -0.06032 63 3S 0.00000 0.00082 -0.13011 -0.09152 0.00000 64 3PX 0.00000 -0.29367 0.09430 0.11015 0.00000 65 3PY 0.00000 -0.17717 -0.16860 -0.12813 0.00000 66 3PZ -0.31754 0.00000 0.00000 0.00000 0.15997 67 4S 0.00000 -0.01081 -0.26122 -0.06997 0.00000 68 4PX 0.00000 -0.15838 0.09269 0.10368 0.00000 69 4PY 0.00000 -0.09806 -0.21235 -0.10825 0.00000 70 4PZ -0.17552 0.00000 0.00000 0.00000 0.18349 71 5XX 0.00000 0.00676 0.00126 0.00457 0.00000 72 5YY 0.00000 -0.00487 0.01263 0.00587 0.00000 73 5ZZ 0.00000 -0.00020 0.00027 -0.00939 0.00000 74 5XY 0.00000 -0.00351 -0.00973 -0.01725 0.00000 75 5XZ 0.00356 0.00000 0.00000 0.00000 0.01555 76 5YZ -0.00691 0.00000 0.00000 0.00000 -0.03041 77 5 Cl 1S 0.00000 0.00001 -0.01220 0.00776 0.00000 78 2S 0.00000 -0.00051 0.05577 -0.03191 0.00000 79 2PX 0.00000 0.11453 0.03456 -0.04081 0.00000 80 2PY 0.00000 0.06922 -0.06352 0.04700 0.00000 81 2PZ -0.12417 0.00000 0.00000 0.00000 -0.06032 82 3S 0.00000 -0.00082 -0.13011 0.09152 0.00000 83 3PX 0.00000 -0.29367 -0.09430 0.11015 0.00000 84 3PY 0.00000 -0.17717 0.16860 -0.12813 0.00000 85 3PZ 0.31754 0.00000 0.00000 0.00000 0.15997 86 4S 0.00000 0.01081 -0.26122 0.06997 0.00000 87 4PX 0.00000 -0.15838 -0.09269 0.10368 0.00000 88 4PY 0.00000 -0.09806 0.21235 -0.10825 0.00000 89 4PZ 0.17552 0.00000 0.00000 0.00000 0.18349 90 5XX 0.00000 -0.00676 0.00126 -0.00457 0.00000 91 5YY 0.00000 0.00487 0.01263 -0.00587 0.00000 92 5ZZ 0.00000 0.00020 0.00027 0.00939 0.00000 93 5XY 0.00000 0.00351 -0.00973 0.01725 0.00000 94 5XZ 0.00356 0.00000 0.00000 0.00000 -0.01555 95 5YZ -0.00691 0.00000 0.00000 0.00000 0.03041 96 6 Cl 1S 0.00000 -0.00001 -0.01220 0.00776 0.00000 97 2S 0.00000 0.00051 0.05577 -0.03191 0.00000 98 2PX 0.00000 -0.11453 0.03456 -0.04081 0.00000 99 2PY 0.00000 0.06922 0.06352 -0.04700 0.00000 100 2PZ 0.12417 0.00000 0.00000 0.00000 -0.06032 101 3S 0.00000 0.00082 -0.13011 0.09152 0.00000 102 3PX 0.00000 0.29367 -0.09430 0.11015 0.00000 103 3PY 0.00000 -0.17717 -0.16860 0.12813 0.00000 104 3PZ -0.31754 0.00000 0.00000 0.00000 0.15997 105 4S 0.00000 -0.01081 -0.26122 0.06997 0.00000 106 4PX 0.00000 0.15838 -0.09269 0.10368 0.00000 107 4PY 0.00000 -0.09806 -0.21235 0.10825 0.00000 108 4PZ -0.17552 0.00000 0.00000 0.00000 0.18349 109 5XX 0.00000 0.00676 0.00126 -0.00457 0.00000 110 5YY 0.00000 -0.00487 0.01263 -0.00587 0.00000 111 5ZZ 0.00000 -0.00020 0.00027 0.00939 0.00000 112 5XY 0.00000 0.00351 0.00973 -0.01725 0.00000 113 5XZ -0.00356 0.00000 0.00000 0.00000 -0.01555 114 5YZ -0.00691 0.00000 0.00000 0.00000 -0.03041 115 7 Br 1S 0.00000 0.00000 0.01244 0.00000 -0.01147 116 2S 0.00000 0.00000 -0.08321 0.00000 0.07380 117 3S 0.00000 0.00000 0.10080 0.00000 -0.08357 118 4S 0.00000 0.00000 0.17786 0.00000 -0.16817 119 5S 0.00000 0.00000 -0.19545 0.00000 0.01454 120 6S 0.00000 0.00000 -0.21145 0.00000 0.71566 121 7PX 0.00000 0.00000 0.00000 -0.04144 0.00000 122 7PY -0.04226 0.03254 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.02712 0.00000 -0.00911 124 8PX 0.00000 0.00000 0.00000 0.12860 0.00000 125 8PY 0.13041 -0.10041 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 -0.08419 0.00000 0.02821 127 9PX 0.00000 0.00000 0.00000 -0.23842 0.00000 128 9PY -0.24070 0.18450 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.15505 0.00000 -0.04603 130 10PX 0.00000 0.00000 0.00000 -0.36646 0.00000 131 10PY -0.19390 0.15607 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.27090 0.00000 -0.17199 133 11XX 0.00000 0.00000 -0.06162 0.00000 0.06538 134 11YY 0.00000 0.00000 -0.03091 0.00000 0.02333 135 11ZZ 0.00000 0.00000 -0.04431 0.00000 0.02243 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.04399 0.00000 138 11YZ -0.00157 0.00083 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.02471 0.00000 -0.14208 140 12YY 0.00000 0.00000 -0.06154 0.00000 -0.02214 141 12ZZ 0.00000 0.00000 -0.03875 0.00000 -0.00773 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 -0.11734 0.00000 144 12YZ 0.00878 -0.00607 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.01244 0.00000 0.01147 146 2S 0.00000 0.00000 -0.08321 0.00000 -0.07380 147 3S 0.00000 0.00000 0.10080 0.00000 0.08357 148 4S 0.00000 0.00000 0.17786 0.00000 0.16817 149 5S 0.00000 0.00000 -0.19545 0.00000 -0.01454 150 6S 0.00000 0.00000 -0.21145 0.00000 -0.71566 151 7PX 0.00000 0.00000 0.00000 -0.04144 0.00000 152 7PY 0.04226 0.03254 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 -0.02712 0.00000 -0.00911 154 8PX 0.00000 0.00000 0.00000 0.12860 0.00000 155 8PY -0.13041 -0.10041 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.08419 0.00000 0.02821 157 9PX 0.00000 0.00000 0.00000 -0.23842 0.00000 158 9PY 0.24070 0.18450 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 -0.15505 0.00000 -0.04603 160 10PX 0.00000 0.00000 0.00000 -0.36646 0.00000 161 10PY 0.19390 0.15607 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00000 -0.27090 0.00000 -0.17199 163 11XX 0.00000 0.00000 -0.06162 0.00000 -0.06538 164 11YY 0.00000 0.00000 -0.03091 0.00000 -0.02333 165 11ZZ 0.00000 0.00000 -0.04431 0.00000 -0.02243 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 -0.04399 0.00000 168 11YZ -0.00157 -0.00083 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.02471 0.00000 0.14208 170 12YY 0.00000 0.00000 -0.06154 0.00000 0.02214 171 12ZZ 0.00000 0.00000 -0.03875 0.00000 0.00773 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.11734 0.00000 174 12YZ 0.00878 0.00607 0.00000 0.00000 0.00000 86 87 88 89 90 (AG)--V (B3U)--V (B2U)--V (B2G)--V (B1G)--V Eigenvalues -- 0.01776 0.01977 0.02745 0.03749 0.04019 1 1 Al 1S -0.00465 0.00305 0.00000 0.00000 0.00000 2 2S 0.02590 -0.04971 0.00000 0.00000 0.00000 3 2PX -0.11221 -0.10756 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.09038 0.00000 -0.10359 5 2PZ 0.00000 0.00000 0.00000 -0.15386 0.00000 6 3S -0.05214 -0.13985 0.00000 0.00000 0.00000 7 3PX 0.38885 0.39498 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.34212 0.00000 0.37982 9 3PZ 0.00000 0.00000 0.00000 0.56025 0.00000 10 4S 0.07823 0.65873 0.00000 0.00000 0.00000 11 4PX 0.68634 0.77583 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.80381 0.00000 1.17288 13 4PZ 0.00000 0.00000 0.00000 0.64302 0.00000 14 5XX -0.03960 0.02441 0.00000 0.00000 0.00000 15 5YY -0.06212 -0.03620 0.00000 0.00000 0.00000 16 5ZZ 0.10981 0.05466 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.10209 0.00000 -0.08729 18 5XZ 0.00000 0.00000 0.00000 0.06939 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S -0.00465 -0.00305 0.00000 0.00000 0.00000 21 2S 0.02590 0.04971 0.00000 0.00000 0.00000 22 2PX 0.11221 -0.10756 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.09038 0.00000 0.10359 24 2PZ 0.00000 0.00000 0.00000 0.15386 0.00000 25 3S -0.05214 0.13985 0.00000 0.00000 0.00000 26 3PX -0.38885 0.39498 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.34212 0.00000 -0.37982 28 3PZ 0.00000 0.00000 0.00000 -0.56025 0.00000 29 4S 0.07823 -0.65873 0.00000 0.00000 0.00000 30 4PX -0.68634 0.77583 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.80381 0.00000 -1.17288 32 4PZ 0.00000 0.00000 0.00000 -0.64302 0.00000 33 5XX -0.03960 -0.02441 0.00000 0.00000 0.00000 34 5YY -0.06212 0.03620 0.00000 0.00000 0.00000 35 5ZZ 0.10981 -0.05466 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.10209 0.00000 -0.08729 37 5XZ 0.00000 0.00000 0.00000 0.06939 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S -0.00456 -0.01258 -0.01070 0.00000 -0.01308 40 2S 0.02269 0.05867 0.05204 0.00000 0.06465 41 2PX 0.03395 0.02086 -0.04505 0.00000 -0.04347 42 2PY -0.03468 -0.05235 -0.00540 0.00000 -0.01359 43 2PZ 0.00000 0.00000 0.00000 0.05668 0.00000 44 3S -0.04573 -0.13390 -0.10973 0.00000 -0.13144 45 3PX -0.08825 -0.05578 0.12142 0.00000 0.11582 46 3PY 0.09221 0.13696 0.01179 0.00000 0.03728 47 3PZ 0.00000 0.00000 0.00000 -0.15325 0.00000 48 4S -0.20083 -0.38256 -0.40162 0.00000 -0.54360 49 4PX -0.11476 -0.03654 0.18251 0.00000 0.21470 50 4PY 0.15345 0.26674 0.10434 0.00000 0.12566 51 4PZ 0.00000 0.00000 0.00000 -0.18332 0.00000 52 5XX -0.02315 -0.01807 0.02615 0.00000 0.02594 53 5YY 0.02746 0.02988 -0.00564 0.00000 -0.00596 54 5ZZ 0.00704 0.00667 0.00213 0.00000 0.00814 55 5XY -0.01276 -0.01417 0.01214 0.00000 0.01654 56 5XZ 0.00000 0.00000 0.00000 -0.01734 0.00000 57 5YZ 0.00000 0.00000 0.00000 -0.04201 0.00000 58 4 Cl 1S -0.00456 -0.01258 0.01070 0.00000 0.01308 59 2S 0.02269 0.05867 -0.05204 0.00000 -0.06465 60 2PX 0.03395 0.02086 0.04505 0.00000 0.04347 61 2PY 0.03468 0.05235 -0.00540 0.00000 -0.01359 62 2PZ 0.00000 0.00000 0.00000 0.05668 0.00000 63 3S -0.04573 -0.13390 0.10973 0.00000 0.13144 64 3PX -0.08825 -0.05578 -0.12142 0.00000 -0.11582 65 3PY -0.09221 -0.13696 0.01179 0.00000 0.03728 66 3PZ 0.00000 0.00000 0.00000 -0.15325 0.00000 67 4S -0.20083 -0.38256 0.40162 0.00000 0.54360 68 4PX -0.11476 -0.03654 -0.18251 0.00000 -0.21470 69 4PY -0.15345 -0.26674 0.10434 0.00000 0.12566 70 4PZ 0.00000 0.00000 0.00000 -0.18332 0.00000 71 5XX -0.02315 -0.01807 -0.02615 0.00000 -0.02594 72 5YY 0.02746 0.02988 0.00564 0.00000 0.00596 73 5ZZ 0.00704 0.00667 -0.00213 0.00000 -0.00814 74 5XY 0.01276 0.01417 0.01214 0.00000 0.01654 75 5XZ 0.00000 0.00000 0.00000 -0.01734 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.04201 0.00000 77 5 Cl 1S -0.00456 0.01258 -0.01070 0.00000 0.01308 78 2S 0.02269 -0.05867 0.05204 0.00000 -0.06465 79 2PX -0.03395 0.02086 0.04505 0.00000 -0.04347 80 2PY -0.03468 0.05235 -0.00540 0.00000 0.01359 81 2PZ 0.00000 0.00000 0.00000 -0.05668 0.00000 82 3S -0.04573 0.13390 -0.10973 0.00000 0.13144 83 3PX 0.08825 -0.05578 -0.12142 0.00000 0.11582 84 3PY 0.09221 -0.13696 0.01179 0.00000 -0.03728 85 3PZ 0.00000 0.00000 0.00000 0.15325 0.00000 86 4S -0.20083 0.38256 -0.40162 0.00000 0.54360 87 4PX 0.11476 -0.03654 -0.18251 0.00000 0.21470 88 4PY 0.15345 -0.26674 0.10434 0.00000 -0.12566 89 4PZ 0.00000 0.00000 0.00000 0.18332 0.00000 90 5XX -0.02315 0.01807 0.02615 0.00000 -0.02594 91 5YY 0.02746 -0.02988 -0.00564 0.00000 0.00596 92 5ZZ 0.00704 -0.00667 0.00213 0.00000 -0.00814 93 5XY 0.01276 -0.01417 -0.01214 0.00000 0.01654 94 5XZ 0.00000 0.00000 0.00000 -0.01734 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.04201 0.00000 96 6 Cl 1S -0.00456 0.01258 0.01070 0.00000 -0.01308 97 2S 0.02269 -0.05867 -0.05204 0.00000 0.06465 98 2PX -0.03395 0.02086 -0.04505 0.00000 0.04347 99 2PY 0.03468 -0.05235 -0.00540 0.00000 0.01359 100 2PZ 0.00000 0.00000 0.00000 -0.05668 0.00000 101 3S -0.04573 0.13390 0.10973 0.00000 -0.13144 102 3PX 0.08825 -0.05578 0.12142 0.00000 -0.11582 103 3PY -0.09221 0.13696 0.01179 0.00000 -0.03728 104 3PZ 0.00000 0.00000 0.00000 0.15325 0.00000 105 4S -0.20083 0.38256 0.40162 0.00000 -0.54360 106 4PX 0.11476 -0.03654 0.18251 0.00000 -0.21470 107 4PY -0.15345 0.26674 0.10434 0.00000 -0.12566 108 4PZ 0.00000 0.00000 0.00000 0.18332 0.00000 109 5XX -0.02315 0.01807 -0.02615 0.00000 0.02594 110 5YY 0.02746 -0.02988 0.00564 0.00000 -0.00596 111 5ZZ 0.00704 -0.00667 -0.00213 0.00000 0.00814 112 5XY -0.01276 0.01417 -0.01214 0.00000 0.01654 113 5XZ 0.00000 0.00000 0.00000 -0.01734 0.00000 114 5YZ 0.00000 0.00000 0.00000 -0.04201 0.00000 115 7 Br 1S -0.00975 0.00000 0.00000 0.00000 0.00000 116 2S 0.06478 0.00000 0.00000 0.00000 0.00000 117 3S -0.07760 0.00000 0.00000 0.00000 0.00000 118 4S -0.14117 0.00000 0.00000 0.00000 0.00000 119 5S 0.07141 0.00000 0.00000 0.00000 0.00000 120 6S 0.52663 0.00000 0.00000 0.00000 0.00000 121 7PX 0.00000 -0.00966 0.00000 -0.03904 0.00000 122 7PY 0.00000 0.00000 -0.03470 0.00000 0.00000 123 7PZ -0.03433 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.03036 0.00000 0.12155 0.00000 125 8PY 0.00000 0.00000 0.10798 0.00000 0.00000 126 8PZ 0.10694 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 -0.07361 0.00000 -0.23411 0.00000 128 9PY 0.00000 0.00000 -0.20785 0.00000 0.00000 129 9PZ -0.20978 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00630 0.00000 -0.43396 0.00000 131 10PY 0.00000 0.00000 -0.32755 0.00000 0.00000 132 10PZ -0.36364 0.00000 0.00000 0.00000 0.00000 133 11XX 0.00259 0.00000 0.00000 0.00000 0.00000 134 11YY 0.03154 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.07084 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 -0.04260 137 11XZ 0.00000 -0.01928 0.00000 0.02258 0.00000 138 11YZ 0.00000 0.00000 0.03658 0.00000 0.00000 139 12XX 0.10581 0.00000 0.00000 0.00000 0.00000 140 12YY -0.00964 0.00000 0.00000 0.00000 0.00000 141 12ZZ -0.12621 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.13669 143 12XZ 0.00000 0.06138 0.00000 -0.05642 0.00000 144 12YZ 0.00000 0.00000 -0.12027 0.00000 0.00000 145 8 Br 1S -0.00975 0.00000 0.00000 0.00000 0.00000 146 2S 0.06478 0.00000 0.00000 0.00000 0.00000 147 3S -0.07760 0.00000 0.00000 0.00000 0.00000 148 4S -0.14117 0.00000 0.00000 0.00000 0.00000 149 5S 0.07141 0.00000 0.00000 0.00000 0.00000 150 6S 0.52663 0.00000 0.00000 0.00000 0.00000 151 7PX 0.00000 -0.00966 0.00000 0.03904 0.00000 152 7PY 0.00000 0.00000 -0.03470 0.00000 0.00000 153 7PZ 0.03433 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.03036 0.00000 -0.12155 0.00000 155 8PY 0.00000 0.00000 0.10798 0.00000 0.00000 156 8PZ -0.10694 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 -0.07361 0.00000 0.23411 0.00000 158 9PY 0.00000 0.00000 -0.20785 0.00000 0.00000 159 9PZ 0.20978 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00630 0.00000 0.43396 0.00000 161 10PY 0.00000 0.00000 -0.32755 0.00000 0.00000 162 10PZ 0.36364 0.00000 0.00000 0.00000 0.00000 163 11XX 0.00259 0.00000 0.00000 0.00000 0.00000 164 11YY 0.03154 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.07084 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 -0.04260 167 11XZ 0.00000 0.01928 0.00000 0.02258 0.00000 168 11YZ 0.00000 0.00000 -0.03658 0.00000 0.00000 169 12XX 0.10581 0.00000 0.00000 0.00000 0.00000 170 12YY -0.00964 0.00000 0.00000 0.00000 0.00000 171 12ZZ -0.12621 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.13669 173 12XZ 0.00000 -0.06138 0.00000 -0.05642 0.00000 174 12YZ 0.00000 0.00000 0.12027 0.00000 0.00000 91 92 93 94 95 (AG)--V (B2G)--V (B3U)--V (B1U)--V (AG)--V Eigenvalues -- 0.07819 0.09749 0.14030 0.14219 0.15203 1 1 Al 1S -0.03654 0.00000 -0.02204 0.00000 -0.00973 2 2S 0.01559 0.00000 0.03390 0.00000 0.03203 3 2PX -0.00213 0.00000 0.16583 0.00000 0.12814 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.12724 0.00000 0.15423 0.00000 6 3S -1.35417 0.00000 -0.69090 0.00000 -0.21308 7 3PX 0.00867 0.00000 -0.85058 0.00000 -0.73059 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.65565 0.00000 -0.81306 0.00000 10 4S 1.62115 0.00000 0.13621 0.00000 0.12500 11 4PX -0.19095 0.00000 1.11156 0.00000 1.07763 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 1.15285 0.00000 1.00959 0.00000 14 5XX 0.06130 0.00000 -0.00005 0.00000 0.12536 15 5YY 0.06935 0.00000 0.05310 0.00000 -0.02934 16 5ZZ 0.05537 0.00000 -0.00898 0.00000 -0.11231 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.07642 0.00000 -0.03757 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S -0.03654 0.00000 0.02204 0.00000 -0.00973 21 2S 0.01559 0.00000 -0.03390 0.00000 0.03203 22 2PX 0.00213 0.00000 0.16583 0.00000 -0.12814 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.12724 0.00000 0.15423 0.00000 25 3S -1.35417 0.00000 0.69090 0.00000 -0.21308 26 3PX -0.00867 0.00000 -0.85058 0.00000 0.73059 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.65565 0.00000 -0.81306 0.00000 29 4S 1.62115 0.00000 -0.13621 0.00000 0.12500 30 4PX 0.19095 0.00000 1.11156 0.00000 -1.07763 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 -1.15285 0.00000 1.00959 0.00000 33 5XX 0.06130 0.00000 0.00005 0.00000 0.12536 34 5YY 0.06935 0.00000 -0.05310 0.00000 -0.02934 35 5ZZ 0.05537 0.00000 0.00898 0.00000 -0.11231 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.07642 0.00000 0.03757 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S -0.00408 0.00000 -0.00010 0.00000 0.00184 40 2S 0.01736 0.00000 -0.00475 0.00000 -0.00541 41 2PX 0.00114 0.00000 0.01951 0.00000 0.05164 42 2PY 0.03407 0.00000 0.03887 0.00000 0.00860 43 2PZ 0.00000 0.01957 0.00000 0.01728 0.00000 44 3S -0.04715 0.00000 -0.01266 0.00000 0.02857 45 3PX -0.00285 0.00000 -0.04922 0.00000 -0.15416 46 3PY -0.10008 0.00000 -0.10813 0.00000 -0.01946 47 3PZ 0.00000 -0.05002 0.00000 -0.05207 0.00000 48 4S -0.19126 0.00000 -0.05940 0.00000 -0.12977 49 4PX 0.02387 0.00000 -0.15648 0.00000 -0.12142 50 4PY -0.01280 0.00000 -0.13015 0.00000 -0.07033 51 4PZ 0.00000 -0.13258 0.00000 -0.06424 0.00000 52 5XX 0.01209 0.00000 0.03009 0.00000 0.00604 53 5YY -0.03342 0.00000 -0.07024 0.00000 -0.02698 54 5ZZ 0.02130 0.00000 0.02681 0.00000 0.02373 55 5XY -0.03409 0.00000 -0.03934 0.00000 -0.03432 56 5XZ 0.00000 0.00809 0.00000 0.00990 0.00000 57 5YZ 0.00000 0.00337 0.00000 0.02302 0.00000 58 4 Cl 1S -0.00408 0.00000 -0.00010 0.00000 0.00184 59 2S 0.01736 0.00000 -0.00475 0.00000 -0.00541 60 2PX 0.00114 0.00000 0.01951 0.00000 0.05164 61 2PY -0.03407 0.00000 -0.03887 0.00000 -0.00860 62 2PZ 0.00000 0.01957 0.00000 0.01728 0.00000 63 3S -0.04715 0.00000 -0.01266 0.00000 0.02857 64 3PX -0.00285 0.00000 -0.04922 0.00000 -0.15416 65 3PY 0.10008 0.00000 0.10813 0.00000 0.01946 66 3PZ 0.00000 -0.05002 0.00000 -0.05207 0.00000 67 4S -0.19126 0.00000 -0.05940 0.00000 -0.12977 68 4PX 0.02387 0.00000 -0.15648 0.00000 -0.12142 69 4PY 0.01280 0.00000 0.13015 0.00000 0.07033 70 4PZ 0.00000 -0.13258 0.00000 -0.06424 0.00000 71 5XX 0.01209 0.00000 0.03009 0.00000 0.00604 72 5YY -0.03342 0.00000 -0.07024 0.00000 -0.02698 73 5ZZ 0.02130 0.00000 0.02681 0.00000 0.02373 74 5XY 0.03409 0.00000 0.03934 0.00000 0.03432 75 5XZ 0.00000 0.00809 0.00000 0.00990 0.00000 76 5YZ 0.00000 -0.00337 0.00000 -0.02302 0.00000 77 5 Cl 1S -0.00408 0.00000 0.00010 0.00000 0.00184 78 2S 0.01736 0.00000 0.00475 0.00000 -0.00541 79 2PX -0.00114 0.00000 0.01951 0.00000 -0.05164 80 2PY 0.03407 0.00000 -0.03887 0.00000 0.00860 81 2PZ 0.00000 -0.01957 0.00000 0.01728 0.00000 82 3S -0.04715 0.00000 0.01266 0.00000 0.02857 83 3PX 0.00285 0.00000 -0.04922 0.00000 0.15416 84 3PY -0.10008 0.00000 0.10813 0.00000 -0.01946 85 3PZ 0.00000 0.05002 0.00000 -0.05207 0.00000 86 4S -0.19126 0.00000 0.05940 0.00000 -0.12977 87 4PX -0.02387 0.00000 -0.15648 0.00000 0.12142 88 4PY -0.01280 0.00000 0.13015 0.00000 -0.07033 89 4PZ 0.00000 0.13258 0.00000 -0.06424 0.00000 90 5XX 0.01209 0.00000 -0.03009 0.00000 0.00604 91 5YY -0.03342 0.00000 0.07024 0.00000 -0.02698 92 5ZZ 0.02130 0.00000 -0.02681 0.00000 0.02373 93 5XY 0.03409 0.00000 -0.03934 0.00000 0.03432 94 5XZ 0.00000 0.00809 0.00000 -0.00990 0.00000 95 5YZ 0.00000 -0.00337 0.00000 0.02302 0.00000 96 6 Cl 1S -0.00408 0.00000 0.00010 0.00000 0.00184 97 2S 0.01736 0.00000 0.00475 0.00000 -0.00541 98 2PX -0.00114 0.00000 0.01951 0.00000 -0.05164 99 2PY -0.03407 0.00000 0.03887 0.00000 -0.00860 100 2PZ 0.00000 -0.01957 0.00000 0.01728 0.00000 101 3S -0.04715 0.00000 0.01266 0.00000 0.02857 102 3PX 0.00285 0.00000 -0.04922 0.00000 0.15416 103 3PY 0.10008 0.00000 -0.10813 0.00000 0.01946 104 3PZ 0.00000 0.05002 0.00000 -0.05207 0.00000 105 4S -0.19126 0.00000 0.05940 0.00000 -0.12977 106 4PX -0.02387 0.00000 -0.15648 0.00000 0.12142 107 4PY 0.01280 0.00000 -0.13015 0.00000 0.07033 108 4PZ 0.00000 0.13258 0.00000 -0.06424 0.00000 109 5XX 0.01209 0.00000 -0.03009 0.00000 0.00604 110 5YY -0.03342 0.00000 0.07024 0.00000 -0.02698 111 5ZZ 0.02130 0.00000 -0.02681 0.00000 0.02373 112 5XY -0.03409 0.00000 0.03934 0.00000 -0.03432 113 5XZ 0.00000 0.00809 0.00000 -0.00990 0.00000 114 5YZ 0.00000 0.00337 0.00000 -0.02302 0.00000 115 7 Br 1S 0.00326 0.00000 0.00000 0.00258 0.00113 116 2S -0.01887 0.00000 0.00000 -0.01791 -0.01147 117 3S 0.01695 0.00000 0.00000 0.02315 0.02170 118 4S 0.05119 0.00000 0.00000 0.03642 0.01183 119 5S 0.28885 0.00000 0.00000 -0.01044 -0.34357 120 6S -1.17919 0.00000 0.00000 -0.38602 1.03886 121 7PX 0.00000 0.00282 -0.00593 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ -0.01855 0.00000 0.00000 -0.02405 0.01391 124 8PX 0.00000 -0.00865 0.01847 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.05847 0.00000 0.00000 0.07543 -0.04369 127 9PX 0.00000 0.01128 -0.03353 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ -0.15177 0.00000 0.00000 -0.16600 0.10405 130 10PX 0.00000 -0.07542 -0.07880 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.18243 0.00000 0.00000 -0.13051 -0.08444 133 11XX 0.00715 0.00000 0.00000 0.01698 0.00537 134 11YY -0.04328 0.00000 0.00000 -0.04630 0.02678 135 11ZZ 0.01548 0.00000 0.00000 -0.00236 -0.06470 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 -0.05831 0.01816 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.07957 0.00000 0.00000 -0.11885 -0.22705 140 12YY 0.27203 0.00000 0.00000 0.12113 -0.28094 141 12ZZ 0.03846 0.00000 0.00000 -0.01634 0.08973 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.19885 -0.05387 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00326 0.00000 0.00000 -0.00258 0.00113 146 2S -0.01887 0.00000 0.00000 0.01791 -0.01147 147 3S 0.01695 0.00000 0.00000 -0.02315 0.02170 148 4S 0.05119 0.00000 0.00000 -0.03642 0.01183 149 5S 0.28885 0.00000 0.00000 0.01044 -0.34357 150 6S -1.17919 0.00000 0.00000 0.38602 1.03886 151 7PX 0.00000 -0.00282 -0.00593 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.01855 0.00000 0.00000 -0.02405 -0.01391 154 8PX 0.00000 0.00865 0.01847 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ -0.05847 0.00000 0.00000 0.07543 0.04369 157 9PX 0.00000 -0.01128 -0.03353 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.15177 0.00000 0.00000 -0.16600 -0.10405 160 10PX 0.00000 0.07542 -0.07880 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ -0.18243 0.00000 0.00000 -0.13051 0.08444 163 11XX 0.00715 0.00000 0.00000 -0.01698 0.00537 164 11YY -0.04328 0.00000 0.00000 0.04630 0.02678 165 11ZZ 0.01548 0.00000 0.00000 0.00236 -0.06470 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 -0.05831 -0.01816 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.07957 0.00000 0.00000 0.11885 -0.22705 170 12YY 0.27203 0.00000 0.00000 -0.12113 -0.28094 171 12ZZ 0.03846 0.00000 0.00000 0.01634 0.08973 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.19885 0.05387 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 (B2U)--V (B1G)--V (B3U)--V (AG)--V (AU)--V Eigenvalues -- 0.15270 0.18609 0.20574 0.21978 0.25575 1 1 Al 1S 0.00000 0.00000 -0.01480 0.00396 0.00000 2 2S 0.00000 0.00000 -0.13400 -0.01459 0.00000 3 2PX 0.00000 0.00000 -0.00557 -0.10955 0.00000 4 2PY -0.16912 0.18110 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.23123 0.07035 0.00000 7 3PX 0.00000 0.00000 0.19871 0.54883 0.00000 8 3PY 0.93822 -1.01640 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 3.81216 0.21319 0.00000 11 4PX 0.00000 0.00000 -2.35099 -0.19477 0.00000 12 4PY -0.86692 1.38851 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.08582 0.37947 0.00000 15 5YY 0.00000 0.00000 0.16518 -0.05879 0.00000 16 5ZZ 0.00000 0.00000 0.06939 -0.28815 0.00000 17 5XY -0.09562 0.08153 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 0.41325 20 2 Al 1S 0.00000 0.00000 0.01480 0.00396 0.00000 21 2S 0.00000 0.00000 0.13400 -0.01459 0.00000 22 2PX 0.00000 0.00000 -0.00557 0.10955 0.00000 23 2PY -0.16912 -0.18110 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 1.23123 0.07035 0.00000 26 3PX 0.00000 0.00000 0.19871 -0.54883 0.00000 27 3PY 0.93822 1.01640 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 -3.81216 0.21319 0.00000 30 4PX 0.00000 0.00000 -2.35099 0.19477 0.00000 31 4PY -0.86692 -1.38851 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 0.08582 0.37947 0.00000 34 5YY 0.00000 0.00000 -0.16518 -0.05879 0.00000 35 5ZZ 0.00000 0.00000 -0.06939 -0.28815 0.00000 36 5XY 0.09562 0.08153 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 -0.41325 39 3 Cl 1S 0.00084 -0.00208 -0.00548 -0.00789 0.00000 40 2S 0.00110 0.00751 0.02592 0.02932 0.00000 41 2PX -0.01554 0.03240 -0.04904 0.02216 0.00000 42 2PY -0.04048 0.04086 0.03548 -0.02482 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.06007 44 3S 0.02053 -0.02756 -0.05856 -0.10683 0.00000 45 3PX 0.04000 -0.09875 0.13477 -0.07671 0.00000 46 3PY 0.11458 -0.11524 -0.11690 0.06199 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 -0.20343 48 4S 0.07700 -0.24690 -0.20843 -0.05595 0.00000 49 4PX 0.08897 -0.03301 0.30300 0.09903 0.00000 50 4PY 0.17662 -0.18145 0.07749 0.19040 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.09073 52 5XX 0.01074 -0.01384 0.02959 -0.04531 0.00000 53 5YY 0.03025 -0.03665 -0.04603 0.07513 0.00000 54 5ZZ -0.02933 0.04712 0.02240 -0.03095 0.00000 55 5XY 0.06197 -0.07187 0.02147 -0.01032 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 -0.04041 57 5YZ 0.00000 0.00000 0.00000 0.00000 -0.04926 58 4 Cl 1S -0.00084 0.00208 -0.00548 -0.00789 0.00000 59 2S -0.00110 -0.00751 0.02592 0.02932 0.00000 60 2PX 0.01554 -0.03240 -0.04904 0.02216 0.00000 61 2PY -0.04048 0.04086 -0.03548 0.02482 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06007 63 3S -0.02053 0.02756 -0.05856 -0.10683 0.00000 64 3PX -0.04000 0.09875 0.13477 -0.07671 0.00000 65 3PY 0.11458 -0.11524 0.11690 -0.06199 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.20343 67 4S -0.07700 0.24690 -0.20843 -0.05595 0.00000 68 4PX -0.08897 0.03301 0.30300 0.09903 0.00000 69 4PY 0.17662 -0.18145 -0.07749 -0.19040 0.00000 70 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09073 71 5XX -0.01074 0.01384 0.02959 -0.04531 0.00000 72 5YY -0.03025 0.03665 -0.04603 0.07513 0.00000 73 5ZZ 0.02933 -0.04712 0.02240 -0.03095 0.00000 74 5XY 0.06197 -0.07187 -0.02147 0.01032 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.04041 76 5YZ 0.00000 0.00000 0.00000 0.00000 -0.04926 77 5 Cl 1S 0.00084 0.00208 0.00548 -0.00789 0.00000 78 2S 0.00110 -0.00751 -0.02592 0.02932 0.00000 79 2PX 0.01554 0.03240 -0.04904 -0.02216 0.00000 80 2PY -0.04048 -0.04086 -0.03548 -0.02482 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06007 82 3S 0.02053 0.02756 0.05856 -0.10683 0.00000 83 3PX -0.04000 -0.09875 0.13477 0.07671 0.00000 84 3PY 0.11458 0.11524 0.11690 0.06199 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.20343 86 4S 0.07700 0.24690 0.20843 -0.05595 0.00000 87 4PX -0.08897 -0.03301 0.30300 -0.09903 0.00000 88 4PY 0.17662 0.18145 -0.07749 0.19040 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09073 90 5XX 0.01074 0.01384 -0.02959 -0.04531 0.00000 91 5YY 0.03025 0.03665 0.04603 0.07513 0.00000 92 5ZZ -0.02933 -0.04712 -0.02240 -0.03095 0.00000 93 5XY -0.06197 -0.07187 0.02147 0.01032 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 -0.04041 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.04926 96 6 Cl 1S -0.00084 -0.00208 0.00548 -0.00789 0.00000 97 2S -0.00110 0.00751 -0.02592 0.02932 0.00000 98 2PX -0.01554 -0.03240 -0.04904 -0.02216 0.00000 99 2PY -0.04048 -0.04086 0.03548 0.02482 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.06007 101 3S -0.02053 -0.02756 0.05856 -0.10683 0.00000 102 3PX 0.04000 0.09875 0.13477 0.07671 0.00000 103 3PY 0.11458 0.11524 -0.11690 -0.06199 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.20343 105 4S -0.07700 -0.24690 0.20843 -0.05595 0.00000 106 4PX 0.08897 0.03301 0.30300 -0.09903 0.00000 107 4PY 0.17662 0.18145 0.07749 -0.19040 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.09073 109 5XX -0.01074 -0.01384 -0.02959 -0.04531 0.00000 110 5YY -0.03025 -0.03665 0.04603 0.07513 0.00000 111 5ZZ 0.02933 0.04712 -0.02240 -0.03095 0.00000 112 5XY -0.06197 -0.07187 -0.02147 -0.01032 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.04041 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.04926 115 7 Br 1S 0.00000 0.00000 0.00000 -0.00342 0.00000 116 2S 0.00000 0.00000 0.00000 0.02464 0.00000 117 3S 0.00000 0.00000 0.00000 -0.03312 0.00000 118 4S 0.00000 0.00000 0.00000 -0.04929 0.00000 119 5S 0.00000 0.00000 0.00000 0.20501 0.00000 120 6S 0.00000 0.00000 0.00000 -0.37825 0.00000 121 7PX 0.00000 0.00000 -0.02877 0.00000 0.00000 122 7PY 0.00407 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00664 0.00000 124 8PX 0.00000 0.00000 0.09067 0.00000 0.00000 125 8PY -0.01273 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 -0.02118 0.00000 127 9PX 0.00000 0.00000 -0.20913 0.00000 0.00000 128 9PY 0.02320 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.06565 0.00000 130 10PX 0.00000 0.00000 -0.46759 0.00000 0.00000 131 10PY 0.13271 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00000 -0.08003 0.00000 133 11XX 0.00000 0.00000 0.00000 0.09299 0.00000 134 11YY 0.00000 0.00000 0.00000 -0.00498 0.00000 135 11ZZ 0.00000 0.00000 0.00000 -0.04133 0.00000 136 11XY 0.00000 0.00720 0.00000 0.00000 -0.09897 137 11XZ 0.00000 0.00000 -0.02720 0.00000 0.00000 138 11YZ 0.03496 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 -0.27072 0.00000 140 12YY 0.00000 0.00000 0.00000 0.13995 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.32219 0.00000 142 12XY 0.00000 -0.04380 0.00000 0.00000 0.43869 143 12XZ 0.00000 0.00000 0.13662 0.00000 0.00000 144 12YZ -0.15303 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 -0.00342 0.00000 146 2S 0.00000 0.00000 0.00000 0.02464 0.00000 147 3S 0.00000 0.00000 0.00000 -0.03312 0.00000 148 4S 0.00000 0.00000 0.00000 -0.04929 0.00000 149 5S 0.00000 0.00000 0.00000 0.20501 0.00000 150 6S 0.00000 0.00000 0.00000 -0.37825 0.00000 151 7PX 0.00000 0.00000 -0.02877 0.00000 0.00000 152 7PY 0.00407 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 -0.00664 0.00000 154 8PX 0.00000 0.00000 0.09067 0.00000 0.00000 155 8PY -0.01273 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.02118 0.00000 157 9PX 0.00000 0.00000 -0.20913 0.00000 0.00000 158 9PY 0.02320 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 -0.06565 0.00000 160 10PX 0.00000 0.00000 -0.46759 0.00000 0.00000 161 10PY 0.13271 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.08003 0.00000 163 11XX 0.00000 0.00000 0.00000 0.09299 0.00000 164 11YY 0.00000 0.00000 0.00000 -0.00498 0.00000 165 11ZZ 0.00000 0.00000 0.00000 -0.04133 0.00000 166 11XY 0.00000 0.00720 0.00000 0.00000 0.09897 167 11XZ 0.00000 0.00000 0.02720 0.00000 0.00000 168 11YZ -0.03496 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 -0.27072 0.00000 170 12YY 0.00000 0.00000 0.00000 0.13995 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.32219 0.00000 172 12XY 0.00000 -0.04380 0.00000 0.00000 -0.43869 173 12XZ 0.00000 0.00000 -0.13662 0.00000 0.00000 174 12YZ 0.15303 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 (B3G)--V (B2U)--V (B1G)--V (AG)--V (B1U)--V Eigenvalues -- 0.30727 0.31104 0.31432 0.32217 0.32763 1 1 Al 1S 0.00000 0.00000 0.00000 -0.00539 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00476 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.02492 0.00000 4 2PY 0.00000 -0.07190 -0.05347 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03054 6 3S 0.00000 0.00000 0.00000 -0.20190 0.00000 7 3PX 0.00000 0.00000 0.00000 0.05273 0.00000 8 3PY 0.00000 0.57237 0.51365 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08865 10 4S 0.00000 0.00000 0.00000 -0.56663 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.11000 0.00000 12 4PY 0.00000 0.15807 0.29232 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.61456 14 5XX 0.00000 0.00000 0.00000 0.17882 0.00000 15 5YY 0.00000 0.00000 0.00000 -0.41699 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.13712 0.00000 17 5XY 0.00000 0.38610 0.39192 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.17974 19 5YZ 0.44046 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 0.00000 -0.00539 0.00000 21 2S 0.00000 0.00000 0.00000 -0.00476 0.00000 22 2PX 0.00000 0.00000 0.00000 0.02492 0.00000 23 2PY 0.00000 -0.07190 0.05347 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03054 25 3S 0.00000 0.00000 0.00000 -0.20190 0.00000 26 3PX 0.00000 0.00000 0.00000 -0.05273 0.00000 27 3PY 0.00000 0.57237 -0.51365 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.08865 29 4S 0.00000 0.00000 0.00000 -0.56663 0.00000 30 4PX 0.00000 0.00000 0.00000 0.11000 0.00000 31 4PY 0.00000 0.15807 -0.29232 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -0.61456 33 5XX 0.00000 0.00000 0.00000 0.17882 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.41699 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.13712 0.00000 36 5XY 0.00000 -0.38610 0.39192 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.17974 38 5YZ 0.44046 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 -0.01622 -0.01365 0.01289 0.00000 40 2S 0.00000 0.05983 0.05764 -0.04677 0.00000 41 2PX 0.00000 0.03404 0.05006 -0.01645 0.00000 42 2PY 0.00000 0.03585 0.04357 -0.05668 0.00000 43 2PZ 0.05108 0.00000 0.00000 0.00000 -0.03241 44 3S 0.00000 -0.22394 -0.17102 0.18049 0.00000 45 3PX 0.00000 -0.14325 -0.20224 0.08452 0.00000 46 3PY 0.00000 -0.16753 -0.19569 0.22450 0.00000 47 3PZ -0.17085 0.00000 0.00000 0.00000 0.10802 48 4S 0.00000 -0.14135 -0.24720 0.12257 0.00000 49 4PX 0.00000 0.36226 0.41607 -0.28580 0.00000 50 4PY 0.00000 0.54507 0.56422 -0.43150 0.00000 51 4PZ 0.05902 0.00000 0.00000 0.00000 0.02474 52 5XX 0.00000 -0.02890 -0.02693 -0.04304 0.00000 53 5YY 0.00000 0.07548 0.08016 0.01485 0.00000 54 5ZZ 0.00000 -0.05065 -0.04164 0.03289 0.00000 55 5XY 0.00000 0.07134 0.06781 -0.07462 0.00000 56 5XZ -0.05122 0.00000 0.00000 0.00000 -0.00785 57 5YZ -0.06248 0.00000 0.00000 0.00000 0.02935 58 4 Cl 1S 0.00000 0.01622 0.01365 0.01289 0.00000 59 2S 0.00000 -0.05983 -0.05764 -0.04677 0.00000 60 2PX 0.00000 -0.03404 -0.05006 -0.01645 0.00000 61 2PY 0.00000 0.03585 0.04357 0.05668 0.00000 62 2PZ -0.05108 0.00000 0.00000 0.00000 -0.03241 63 3S 0.00000 0.22394 0.17102 0.18049 0.00000 64 3PX 0.00000 0.14325 0.20224 0.08452 0.00000 65 3PY 0.00000 -0.16753 -0.19569 -0.22450 0.00000 66 3PZ 0.17085 0.00000 0.00000 0.00000 0.10802 67 4S 0.00000 0.14135 0.24720 0.12257 0.00000 68 4PX 0.00000 -0.36226 -0.41607 -0.28580 0.00000 69 4PY 0.00000 0.54507 0.56422 0.43150 0.00000 70 4PZ -0.05902 0.00000 0.00000 0.00000 0.02474 71 5XX 0.00000 0.02890 0.02693 -0.04304 0.00000 72 5YY 0.00000 -0.07548 -0.08016 0.01485 0.00000 73 5ZZ 0.00000 0.05065 0.04164 0.03289 0.00000 74 5XY 0.00000 0.07134 0.06781 0.07462 0.00000 75 5XZ 0.05122 0.00000 0.00000 0.00000 -0.00785 76 5YZ -0.06248 0.00000 0.00000 0.00000 -0.02935 77 5 Cl 1S 0.00000 -0.01622 0.01365 0.01289 0.00000 78 2S 0.00000 0.05983 -0.05764 -0.04677 0.00000 79 2PX 0.00000 -0.03404 0.05006 0.01645 0.00000 80 2PY 0.00000 0.03585 -0.04357 -0.05668 0.00000 81 2PZ 0.05108 0.00000 0.00000 0.00000 -0.03241 82 3S 0.00000 -0.22394 0.17102 0.18049 0.00000 83 3PX 0.00000 0.14325 -0.20224 -0.08452 0.00000 84 3PY 0.00000 -0.16753 0.19569 0.22450 0.00000 85 3PZ -0.17085 0.00000 0.00000 0.00000 0.10802 86 4S 0.00000 -0.14135 0.24720 0.12257 0.00000 87 4PX 0.00000 -0.36226 0.41607 0.28580 0.00000 88 4PY 0.00000 0.54507 -0.56422 -0.43150 0.00000 89 4PZ 0.05902 0.00000 0.00000 0.00000 0.02474 90 5XX 0.00000 -0.02890 0.02693 -0.04304 0.00000 91 5YY 0.00000 0.07548 -0.08016 0.01485 0.00000 92 5ZZ 0.00000 -0.05065 0.04164 0.03289 0.00000 93 5XY 0.00000 -0.07134 0.06781 0.07462 0.00000 94 5XZ 0.05122 0.00000 0.00000 0.00000 0.00785 95 5YZ -0.06248 0.00000 0.00000 0.00000 0.02935 96 6 Cl 1S 0.00000 0.01622 -0.01365 0.01289 0.00000 97 2S 0.00000 -0.05983 0.05764 -0.04677 0.00000 98 2PX 0.00000 0.03404 -0.05006 0.01645 0.00000 99 2PY 0.00000 0.03585 -0.04357 0.05668 0.00000 100 2PZ -0.05108 0.00000 0.00000 0.00000 -0.03241 101 3S 0.00000 0.22394 -0.17102 0.18049 0.00000 102 3PX 0.00000 -0.14325 0.20224 -0.08452 0.00000 103 3PY 0.00000 -0.16753 0.19569 -0.22450 0.00000 104 3PZ 0.17085 0.00000 0.00000 0.00000 0.10802 105 4S 0.00000 0.14135 -0.24720 0.12257 0.00000 106 4PX 0.00000 0.36226 -0.41607 0.28580 0.00000 107 4PY 0.00000 0.54507 -0.56422 0.43150 0.00000 108 4PZ -0.05902 0.00000 0.00000 0.00000 0.02474 109 5XX 0.00000 0.02890 -0.02693 -0.04304 0.00000 110 5YY 0.00000 -0.07548 0.08016 0.01485 0.00000 111 5ZZ 0.00000 0.05065 -0.04164 0.03289 0.00000 112 5XY 0.00000 -0.07134 0.06781 -0.07462 0.00000 113 5XZ -0.05122 0.00000 0.00000 0.00000 0.00785 114 5YZ -0.06248 0.00000 0.00000 0.00000 -0.02935 115 7 Br 1S 0.00000 0.00000 0.00000 0.00922 0.01815 116 2S 0.00000 0.00000 0.00000 -0.07487 -0.14662 117 3S 0.00000 0.00000 0.00000 0.11726 0.22835 118 4S 0.00000 0.00000 0.00000 0.12074 0.23869 119 5S 0.00000 0.00000 0.00000 -1.00393 -1.96400 120 6S 0.00000 0.00000 0.00000 1.98211 3.88310 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY -0.02618 0.00843 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 -0.02306 -0.01883 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.08311 -0.02681 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.07391 0.06067 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY -0.22825 0.07905 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 -0.23695 -0.21257 130 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 131 10PY 0.09458 -0.10148 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.15115 0.24389 133 11XX 0.00000 0.00000 0.00000 -0.06029 -0.07836 134 11YY 0.00000 0.00000 0.00000 -0.03545 -0.10071 135 11ZZ 0.00000 0.00000 0.00000 -0.07298 -0.14903 136 11XY 0.00000 0.00000 0.05028 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.09248 -0.05513 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 -0.38305 -0.92388 140 12YY 0.00000 0.00000 0.00000 -0.49773 -0.81416 141 12ZZ 0.00000 0.00000 0.00000 -0.32876 -0.62457 142 12XY 0.00000 0.00000 -0.23900 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ -0.41298 0.26158 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00922 -0.01815 146 2S 0.00000 0.00000 0.00000 -0.07487 0.14662 147 3S 0.00000 0.00000 0.00000 0.11726 -0.22835 148 4S 0.00000 0.00000 0.00000 0.12074 -0.23869 149 5S 0.00000 0.00000 0.00000 -1.00393 1.96400 150 6S 0.00000 0.00000 0.00000 1.98211 -3.88310 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.02618 0.00843 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.02306 -0.01883 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY -0.08311 -0.02681 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 -0.07391 0.06067 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.22825 0.07905 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.23695 -0.21257 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY -0.09458 -0.10148 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 -0.15115 0.24389 163 11XX 0.00000 0.00000 0.00000 -0.06029 0.07836 164 11YY 0.00000 0.00000 0.00000 -0.03545 0.10071 165 11ZZ 0.00000 0.00000 0.00000 -0.07298 0.14903 166 11XY 0.00000 0.00000 0.05028 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.09248 0.05513 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 -0.38305 0.92388 170 12YY 0.00000 0.00000 0.00000 -0.49773 0.81416 171 12ZZ 0.00000 0.00000 0.00000 -0.32876 0.62457 172 12XY 0.00000 0.00000 -0.23900 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ -0.41298 -0.26158 0.00000 0.00000 0.00000 106 107 108 109 110 (B3U)--V (B2G)--V (B1U)--V (AG)--V (B3G)--V Eigenvalues -- 0.34106 0.34637 0.35127 0.39411 0.39499 1 1 Al 1S 0.00759 0.00000 0.00000 -0.00256 0.00000 2 2S 0.06449 0.00000 0.00000 0.09446 0.00000 3 2PX 0.00772 0.00000 0.00000 -0.01685 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.06181 -0.02211 0.00000 0.00000 6 3S 0.53216 0.00000 0.00000 0.25037 0.00000 7 3PX 0.07972 0.00000 0.00000 0.17908 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.35477 -0.00408 0.00000 0.00000 10 4S -0.33500 0.00000 0.00000 -0.15313 0.00000 11 4PX 0.54114 0.00000 0.00000 0.22510 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.68993 -0.52091 0.00000 0.00000 14 5XX -0.04860 0.00000 0.00000 0.03286 0.00000 15 5YY 0.46619 0.00000 0.00000 0.24008 0.00000 16 5ZZ -0.25250 0.00000 0.00000 -0.04013 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.43759 0.27796 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.01987 20 2 Al 1S -0.00759 0.00000 0.00000 -0.00256 0.00000 21 2S -0.06449 0.00000 0.00000 0.09446 0.00000 22 2PX 0.00772 0.00000 0.00000 0.01685 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.06181 -0.02211 0.00000 0.00000 25 3S -0.53216 0.00000 0.00000 0.25037 0.00000 26 3PX 0.07972 0.00000 0.00000 -0.17908 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.35477 -0.00408 0.00000 0.00000 29 4S 0.33500 0.00000 0.00000 -0.15313 0.00000 30 4PX 0.54114 0.00000 0.00000 -0.22510 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 -0.68993 -0.52091 0.00000 0.00000 33 5XX 0.04860 0.00000 0.00000 0.03286 0.00000 34 5YY -0.46619 0.00000 0.00000 0.24008 0.00000 35 5ZZ 0.25250 0.00000 0.00000 -0.04013 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.43759 -0.27796 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.01987 39 3 Cl 1S -0.00902 0.00000 0.00000 0.00264 0.00000 40 2S 0.04311 0.00000 0.00000 0.01243 0.00000 41 2PX 0.03633 0.00000 0.00000 0.03982 0.00000 42 2PY 0.06645 0.00000 0.00000 0.05856 0.00000 43 2PZ 0.00000 0.03094 0.00291 0.00000 -0.09028 44 3S -0.10163 0.00000 0.00000 0.09049 0.00000 45 3PX -0.15554 0.00000 0.00000 -0.15973 0.00000 46 3PY -0.27331 0.00000 0.00000 -0.23944 0.00000 47 3PZ 0.00000 -0.12145 -0.01239 0.00000 0.34144 48 4S -0.19859 0.00000 0.00000 -0.28078 0.00000 49 4PX 0.31219 0.00000 0.00000 0.23368 0.00000 50 4PY 0.57419 0.00000 0.00000 0.43451 0.00000 51 4PZ 0.00000 0.10080 0.07187 0.00000 -0.34346 52 5XX 0.03403 0.00000 0.00000 0.00713 0.00000 53 5YY 0.03574 0.00000 0.00000 0.05621 0.00000 54 5ZZ -0.05203 0.00000 0.00000 -0.01861 0.00000 55 5XY 0.09475 0.00000 0.00000 0.06627 0.00000 56 5XZ 0.00000 0.02486 -0.01631 0.00000 0.01168 57 5YZ 0.00000 0.06493 -0.02164 0.00000 -0.00304 58 4 Cl 1S -0.00902 0.00000 0.00000 0.00264 0.00000 59 2S 0.04311 0.00000 0.00000 0.01243 0.00000 60 2PX 0.03633 0.00000 0.00000 0.03982 0.00000 61 2PY -0.06645 0.00000 0.00000 -0.05856 0.00000 62 2PZ 0.00000 0.03094 0.00291 0.00000 0.09028 63 3S -0.10163 0.00000 0.00000 0.09049 0.00000 64 3PX -0.15554 0.00000 0.00000 -0.15973 0.00000 65 3PY 0.27331 0.00000 0.00000 0.23944 0.00000 66 3PZ 0.00000 -0.12145 -0.01239 0.00000 -0.34144 67 4S -0.19859 0.00000 0.00000 -0.28078 0.00000 68 4PX 0.31219 0.00000 0.00000 0.23368 0.00000 69 4PY -0.57419 0.00000 0.00000 -0.43451 0.00000 70 4PZ 0.00000 0.10080 0.07187 0.00000 0.34346 71 5XX 0.03403 0.00000 0.00000 0.00713 0.00000 72 5YY 0.03574 0.00000 0.00000 0.05621 0.00000 73 5ZZ -0.05203 0.00000 0.00000 -0.01861 0.00000 74 5XY -0.09475 0.00000 0.00000 -0.06627 0.00000 75 5XZ 0.00000 0.02486 -0.01631 0.00000 -0.01168 76 5YZ 0.00000 -0.06493 0.02164 0.00000 -0.00304 77 5 Cl 1S 0.00902 0.00000 0.00000 0.00264 0.00000 78 2S -0.04311 0.00000 0.00000 0.01243 0.00000 79 2PX 0.03633 0.00000 0.00000 -0.03982 0.00000 80 2PY -0.06645 0.00000 0.00000 0.05856 0.00000 81 2PZ 0.00000 -0.03094 0.00291 0.00000 -0.09028 82 3S 0.10163 0.00000 0.00000 0.09049 0.00000 83 3PX -0.15554 0.00000 0.00000 0.15973 0.00000 84 3PY 0.27331 0.00000 0.00000 -0.23944 0.00000 85 3PZ 0.00000 0.12145 -0.01239 0.00000 0.34144 86 4S 0.19859 0.00000 0.00000 -0.28078 0.00000 87 4PX 0.31219 0.00000 0.00000 -0.23368 0.00000 88 4PY -0.57419 0.00000 0.00000 0.43451 0.00000 89 4PZ 0.00000 -0.10080 0.07187 0.00000 -0.34346 90 5XX -0.03403 0.00000 0.00000 0.00713 0.00000 91 5YY -0.03574 0.00000 0.00000 0.05621 0.00000 92 5ZZ 0.05203 0.00000 0.00000 -0.01861 0.00000 93 5XY 0.09475 0.00000 0.00000 -0.06627 0.00000 94 5XZ 0.00000 0.02486 0.01631 0.00000 -0.01168 95 5YZ 0.00000 -0.06493 -0.02164 0.00000 -0.00304 96 6 Cl 1S 0.00902 0.00000 0.00000 0.00264 0.00000 97 2S -0.04311 0.00000 0.00000 0.01243 0.00000 98 2PX 0.03633 0.00000 0.00000 -0.03982 0.00000 99 2PY 0.06645 0.00000 0.00000 -0.05856 0.00000 100 2PZ 0.00000 -0.03094 0.00291 0.00000 0.09028 101 3S 0.10163 0.00000 0.00000 0.09049 0.00000 102 3PX -0.15554 0.00000 0.00000 0.15973 0.00000 103 3PY -0.27331 0.00000 0.00000 0.23944 0.00000 104 3PZ 0.00000 0.12145 -0.01239 0.00000 -0.34144 105 4S 0.19859 0.00000 0.00000 -0.28078 0.00000 106 4PX 0.31219 0.00000 0.00000 -0.23368 0.00000 107 4PY 0.57419 0.00000 0.00000 -0.43451 0.00000 108 4PZ 0.00000 -0.10080 0.07187 0.00000 0.34346 109 5XX -0.03403 0.00000 0.00000 0.00713 0.00000 110 5YY -0.03574 0.00000 0.00000 0.05621 0.00000 111 5ZZ 0.05203 0.00000 0.00000 -0.01861 0.00000 112 5XY -0.09475 0.00000 0.00000 0.06627 0.00000 113 5XZ 0.00000 0.02486 0.01631 0.00000 0.01168 114 5YZ 0.00000 0.06493 0.02164 0.00000 -0.00304 115 7 Br 1S 0.00000 0.00000 0.00292 0.00724 0.00000 116 2S 0.00000 0.00000 -0.03391 -0.06490 0.00000 117 3S 0.00000 0.00000 0.07129 0.11098 0.00000 118 4S 0.00000 0.00000 0.02030 0.09122 0.00000 119 5S 0.00000 0.00000 -1.18805 -1.08776 0.00000 120 6S 0.00000 0.00000 2.77066 2.29066 0.00000 121 7PX 0.01286 0.00304 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.05564 123 7PZ 0.00000 0.00000 0.02464 -0.05967 0.00000 124 8PX -0.04064 -0.01099 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 -0.17883 126 8PZ 0.00000 0.00000 -0.08037 0.19128 0.00000 127 9PX 0.09639 0.10716 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.58405 129 9PZ 0.00000 0.00000 0.32905 -0.59784 0.00000 130 10PX 0.06525 -0.42347 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 -0.53164 132 10PZ 0.00000 0.00000 -0.55486 0.38061 0.00000 133 11XX 0.00000 0.00000 -0.00520 -0.04925 0.00000 134 11YY 0.00000 0.00000 -0.14860 -0.04765 0.00000 135 11ZZ 0.00000 0.00000 0.04810 -0.06726 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ -0.03197 0.08894 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.07719 139 12XX 0.00000 0.00000 -0.65377 -0.48984 0.00000 140 12YY 0.00000 0.00000 -0.04132 -0.50041 0.00000 141 12ZZ 0.00000 0.00000 -0.90655 -0.39227 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.12780 -0.37166 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 -0.35787 145 8 Br 1S 0.00000 0.00000 -0.00292 0.00724 0.00000 146 2S 0.00000 0.00000 0.03391 -0.06490 0.00000 147 3S 0.00000 0.00000 -0.07129 0.11098 0.00000 148 4S 0.00000 0.00000 -0.02030 0.09122 0.00000 149 5S 0.00000 0.00000 1.18805 -1.08776 0.00000 150 6S 0.00000 0.00000 -2.77066 2.29066 0.00000 151 7PX 0.01286 -0.00304 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 -0.05564 153 7PZ 0.00000 0.00000 0.02464 0.05967 0.00000 154 8PX -0.04064 0.01099 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.17883 156 8PZ 0.00000 0.00000 -0.08037 -0.19128 0.00000 157 9PX 0.09639 -0.10716 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 -0.58405 159 9PZ 0.00000 0.00000 0.32905 0.59784 0.00000 160 10PX 0.06525 0.42347 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.53164 162 10PZ 0.00000 0.00000 -0.55486 -0.38061 0.00000 163 11XX 0.00000 0.00000 0.00520 -0.04925 0.00000 164 11YY 0.00000 0.00000 0.14860 -0.04765 0.00000 165 11ZZ 0.00000 0.00000 -0.04810 -0.06726 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.03197 0.08894 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.07719 169 12XX 0.00000 0.00000 0.65377 -0.48984 0.00000 170 12YY 0.00000 0.00000 0.04132 -0.50041 0.00000 171 12ZZ 0.00000 0.00000 0.90655 -0.39227 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ -0.12780 -0.37166 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 -0.35787 111 112 113 114 115 (B3U)--V (AG)--V (B1U)--V (B2U)--V (AU)--V Eigenvalues -- 0.41318 0.41658 0.42997 0.43524 0.45948 1 1 Al 1S -0.01231 0.00717 0.00000 0.00000 0.00000 2 2S 0.01277 -0.02074 0.00000 0.00000 0.00000 3 2PX -0.02140 0.00444 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.06273 0.00000 5 2PZ 0.00000 0.00000 0.04545 0.00000 0.00000 6 3S -0.45673 0.22102 0.00000 0.00000 0.00000 7 3PX 0.14459 -0.00862 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.22424 0.00000 9 3PZ 0.00000 0.00000 -0.25294 0.00000 0.00000 10 4S 1.05383 -0.63146 0.00000 0.00000 0.00000 11 4PX -0.66330 0.40687 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.19515 0.00000 13 4PZ 0.00000 0.00000 -0.08017 0.00000 0.00000 14 5XX 0.46101 -0.21302 0.00000 0.00000 0.00000 15 5YY -0.24355 0.22410 0.00000 0.00000 0.00000 16 5ZZ -0.10300 -0.15620 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.07002 0.00000 18 5XZ 0.00000 0.00000 -0.24715 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.34066 20 2 Al 1S 0.01231 0.00717 0.00000 0.00000 0.00000 21 2S -0.01277 -0.02074 0.00000 0.00000 0.00000 22 2PX -0.02140 -0.00444 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.06273 0.00000 24 2PZ 0.00000 0.00000 0.04545 0.00000 0.00000 25 3S 0.45673 0.22102 0.00000 0.00000 0.00000 26 3PX 0.14459 0.00862 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.22424 0.00000 28 3PZ 0.00000 0.00000 -0.25294 0.00000 0.00000 29 4S -1.05383 -0.63146 0.00000 0.00000 0.00000 30 4PX -0.66330 -0.40687 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.19515 0.00000 32 4PZ 0.00000 0.00000 -0.08017 0.00000 0.00000 33 5XX -0.46101 -0.21302 0.00000 0.00000 0.00000 34 5YY 0.24355 0.22410 0.00000 0.00000 0.00000 35 5ZZ 0.10300 -0.15620 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.07002 0.00000 37 5XZ 0.00000 0.00000 0.24715 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.34066 39 3 Cl 1S -0.01152 0.00494 0.00000 -0.00611 0.00000 40 2S 0.01405 -0.00651 0.00000 0.00403 0.00000 41 2PX -0.01608 0.02648 0.00000 0.07634 0.00000 42 2PY 0.07224 -0.08005 0.00000 0.04153 0.00000 43 2PZ 0.00000 0.00000 -0.01831 0.00000 0.12600 44 3S -0.23530 0.10230 0.00000 -0.13483 0.00000 45 3PX 0.07363 -0.10422 0.00000 -0.28608 0.00000 46 3PY -0.27563 0.30360 0.00000 -0.15016 0.00000 47 3PZ 0.00000 0.00000 0.05672 0.00000 -0.50146 48 4S 0.27213 -0.10312 0.00000 0.17774 0.00000 49 4PX -0.10887 0.10270 0.00000 0.24763 0.00000 50 4PY 0.26616 -0.27117 0.00000 0.06049 0.00000 51 4PZ 0.00000 0.00000 0.02902 0.00000 0.62058 52 5XX -0.07976 0.03483 0.00000 -0.00995 0.00000 53 5YY 0.03923 -0.00995 0.00000 -0.03134 0.00000 54 5ZZ -0.00591 -0.01296 0.00000 0.01294 0.00000 55 5XY -0.07941 0.04857 0.00000 -0.04246 0.00000 56 5XZ 0.00000 0.00000 0.01899 0.00000 0.06209 57 5YZ 0.00000 0.00000 0.07688 0.00000 0.09146 58 4 Cl 1S -0.01152 0.00494 0.00000 0.00611 0.00000 59 2S 0.01405 -0.00651 0.00000 -0.00403 0.00000 60 2PX -0.01608 0.02648 0.00000 -0.07634 0.00000 61 2PY -0.07224 0.08005 0.00000 0.04153 0.00000 62 2PZ 0.00000 0.00000 -0.01831 0.00000 -0.12600 63 3S -0.23530 0.10230 0.00000 0.13483 0.00000 64 3PX 0.07363 -0.10422 0.00000 0.28608 0.00000 65 3PY 0.27563 -0.30360 0.00000 -0.15016 0.00000 66 3PZ 0.00000 0.00000 0.05672 0.00000 0.50146 67 4S 0.27213 -0.10312 0.00000 -0.17774 0.00000 68 4PX -0.10887 0.10270 0.00000 -0.24763 0.00000 69 4PY -0.26616 0.27117 0.00000 0.06049 0.00000 70 4PZ 0.00000 0.00000 0.02902 0.00000 -0.62058 71 5XX -0.07976 0.03483 0.00000 0.00995 0.00000 72 5YY 0.03923 -0.00995 0.00000 0.03134 0.00000 73 5ZZ -0.00591 -0.01296 0.00000 -0.01294 0.00000 74 5XY 0.07941 -0.04857 0.00000 -0.04246 0.00000 75 5XZ 0.00000 0.00000 0.01899 0.00000 -0.06209 76 5YZ 0.00000 0.00000 -0.07688 0.00000 0.09146 77 5 Cl 1S 0.01152 0.00494 0.00000 -0.00611 0.00000 78 2S -0.01405 -0.00651 0.00000 0.00403 0.00000 79 2PX -0.01608 -0.02648 0.00000 -0.07634 0.00000 80 2PY -0.07224 -0.08005 0.00000 0.04153 0.00000 81 2PZ 0.00000 0.00000 -0.01831 0.00000 -0.12600 82 3S 0.23530 0.10230 0.00000 -0.13483 0.00000 83 3PX 0.07363 0.10422 0.00000 0.28608 0.00000 84 3PY 0.27563 0.30360 0.00000 -0.15016 0.00000 85 3PZ 0.00000 0.00000 0.05672 0.00000 0.50146 86 4S -0.27213 -0.10312 0.00000 0.17774 0.00000 87 4PX -0.10887 -0.10270 0.00000 -0.24763 0.00000 88 4PY -0.26616 -0.27117 0.00000 0.06049 0.00000 89 4PZ 0.00000 0.00000 0.02902 0.00000 -0.62058 90 5XX 0.07976 0.03483 0.00000 -0.00995 0.00000 91 5YY -0.03923 -0.00995 0.00000 -0.03134 0.00000 92 5ZZ 0.00591 -0.01296 0.00000 0.01294 0.00000 93 5XY -0.07941 -0.04857 0.00000 0.04246 0.00000 94 5XZ 0.00000 0.00000 -0.01899 0.00000 0.06209 95 5YZ 0.00000 0.00000 0.07688 0.00000 -0.09146 96 6 Cl 1S 0.01152 0.00494 0.00000 0.00611 0.00000 97 2S -0.01405 -0.00651 0.00000 -0.00403 0.00000 98 2PX -0.01608 -0.02648 0.00000 0.07634 0.00000 99 2PY 0.07224 0.08005 0.00000 0.04153 0.00000 100 2PZ 0.00000 0.00000 -0.01831 0.00000 0.12600 101 3S 0.23530 0.10230 0.00000 0.13483 0.00000 102 3PX 0.07363 0.10422 0.00000 -0.28608 0.00000 103 3PY -0.27563 -0.30360 0.00000 -0.15016 0.00000 104 3PZ 0.00000 0.00000 0.05672 0.00000 -0.50146 105 4S -0.27213 -0.10312 0.00000 -0.17774 0.00000 106 4PX -0.10887 -0.10270 0.00000 0.24763 0.00000 107 4PY 0.26616 0.27117 0.00000 0.06049 0.00000 108 4PZ 0.00000 0.00000 0.02902 0.00000 0.62058 109 5XX 0.07976 0.03483 0.00000 0.00995 0.00000 110 5YY -0.03923 -0.00995 0.00000 0.03134 0.00000 111 5ZZ 0.00591 -0.01296 0.00000 -0.01294 0.00000 112 5XY 0.07941 0.04857 0.00000 0.04246 0.00000 113 5XZ 0.00000 0.00000 -0.01899 0.00000 -0.06209 114 5YZ 0.00000 0.00000 -0.07688 0.00000 -0.09146 115 7 Br 1S 0.00000 0.00442 0.00429 0.00000 0.00000 116 2S 0.00000 -0.04045 -0.03359 0.00000 0.00000 117 3S 0.00000 0.07184 0.05106 0.00000 0.00000 118 4S 0.00000 0.04884 0.05647 0.00000 0.00000 119 5S 0.00000 -1.13876 -0.43709 0.00000 0.00000 120 6S 0.00000 2.64397 0.85350 0.00000 0.00000 121 7PX 0.03038 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.04724 0.00000 123 7PZ 0.00000 0.00796 0.01463 0.00000 0.00000 124 8PX -0.09789 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 -0.15207 0.00000 126 8PZ 0.00000 -0.02640 -0.04717 0.00000 0.00000 127 9PX 0.33824 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.50498 0.00000 129 9PZ 0.00000 0.13573 0.15289 0.00000 0.00000 130 10PX -0.47579 0.00000 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 -0.50091 0.00000 132 10PZ 0.00000 -0.42730 -0.14720 0.00000 0.00000 133 11XX 0.00000 0.01848 -0.15479 0.00000 0.00000 134 11YY 0.00000 -0.13319 0.00405 0.00000 0.00000 135 11ZZ 0.00000 0.01072 0.07900 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 -0.01015 137 11XZ 0.04460 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.09508 0.00000 139 12XX 0.00000 -0.71405 0.44700 0.00000 0.00000 140 12YY 0.00000 -0.02307 -0.29476 0.00000 0.00000 141 12ZZ 0.00000 -0.66281 -0.65889 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.05348 143 12XZ -0.19048 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 -0.44549 0.00000 145 8 Br 1S 0.00000 0.00442 -0.00429 0.00000 0.00000 146 2S 0.00000 -0.04045 0.03359 0.00000 0.00000 147 3S 0.00000 0.07184 -0.05106 0.00000 0.00000 148 4S 0.00000 0.04884 -0.05647 0.00000 0.00000 149 5S 0.00000 -1.13876 0.43709 0.00000 0.00000 150 6S 0.00000 2.64397 -0.85350 0.00000 0.00000 151 7PX 0.03038 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.04724 0.00000 153 7PZ 0.00000 -0.00796 0.01463 0.00000 0.00000 154 8PX -0.09789 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 -0.15207 0.00000 156 8PZ 0.00000 0.02640 -0.04717 0.00000 0.00000 157 9PX 0.33824 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.50498 0.00000 159 9PZ 0.00000 -0.13573 0.15289 0.00000 0.00000 160 10PX -0.47579 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 -0.50091 0.00000 162 10PZ 0.00000 0.42730 -0.14720 0.00000 0.00000 163 11XX 0.00000 0.01848 0.15479 0.00000 0.00000 164 11YY 0.00000 -0.13319 -0.00405 0.00000 0.00000 165 11ZZ 0.00000 0.01072 -0.07900 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.01015 167 11XZ -0.04460 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 -0.09508 0.00000 169 12XX 0.00000 -0.71405 -0.44700 0.00000 0.00000 170 12YY 0.00000 -0.02307 0.29476 0.00000 0.00000 171 12ZZ 0.00000 -0.66281 0.65889 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 -0.05348 173 12XZ 0.19048 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.44549 0.00000 116 117 118 119 120 (B2U)--V (B1G)--V (B3G)--V (B3U)--V (B1G)--V Eigenvalues -- 0.47588 0.47906 0.48052 0.49038 0.50101 1 1 Al 1S 0.00000 0.00000 0.00000 -0.00843 0.00000 2 2S 0.00000 0.00000 0.00000 0.07166 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.03851 0.00000 4 2PY -0.01918 -0.02898 0.00000 0.00000 0.02064 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.00036 0.00000 7 3PX 0.00000 0.00000 0.00000 0.20195 0.00000 8 3PY -0.11071 -0.03356 0.00000 0.00000 0.00819 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 -0.06636 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.03907 0.00000 12 4PY -0.24974 -0.17650 0.00000 0.00000 0.14863 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 -0.45542 0.00000 15 5YY 0.00000 0.00000 0.00000 -0.04603 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.54049 0.00000 17 5XY -0.28907 -0.36939 0.00000 0.00000 0.05838 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.40837 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 0.00000 0.00843 0.00000 21 2S 0.00000 0.00000 0.00000 -0.07166 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.03851 0.00000 23 2PY -0.01918 0.02898 0.00000 0.00000 -0.02064 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 0.00036 0.00000 26 3PX 0.00000 0.00000 0.00000 0.20195 0.00000 27 3PY -0.11071 0.03356 0.00000 0.00000 -0.00819 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 0.00000 0.06636 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.03907 0.00000 31 4PY -0.24974 0.17650 0.00000 0.00000 -0.14863 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.45542 0.00000 34 5YY 0.00000 0.00000 0.00000 0.04603 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.54049 0.00000 36 5XY 0.28907 -0.36939 0.00000 0.00000 0.05838 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.40837 0.00000 0.00000 39 3 Cl 1S -0.01762 -0.01273 0.00000 -0.00164 0.00399 40 2S 0.00414 0.00075 0.00000 -0.00269 -0.00121 41 2PX 0.07736 0.05367 0.00000 0.03502 0.12035 42 2PY -0.06349 -0.04189 0.00000 0.05726 -0.04869 43 2PZ 0.00000 0.00000 0.08550 0.00000 0.00000 44 3S -0.40381 -0.29906 0.00000 -0.04862 0.09051 45 3PX -0.29845 -0.21116 0.00000 -0.13849 -0.46988 46 3PY 0.26371 0.17901 0.00000 -0.21632 0.19037 47 3PZ 0.00000 0.00000 -0.34996 0.00000 0.00000 48 4S 0.75534 0.56923 0.00000 0.10572 -0.19186 49 4PX 0.24088 0.17721 0.00000 0.14696 0.54596 50 4PY -0.47930 -0.38341 0.00000 0.17569 -0.19040 51 4PZ 0.00000 0.00000 0.48005 0.00000 0.00000 52 5XX 0.02470 0.05377 0.00000 0.00466 0.01103 53 5YY -0.14007 -0.14038 0.00000 -0.05406 0.00142 54 5ZZ 0.01256 0.01355 0.00000 0.04248 0.01018 55 5XY -0.02801 -0.02346 0.00000 0.02420 0.01984 56 5XZ 0.00000 0.00000 0.08412 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.11509 0.00000 0.00000 58 4 Cl 1S 0.01762 0.01273 0.00000 -0.00164 -0.00399 59 2S -0.00414 -0.00075 0.00000 -0.00269 0.00121 60 2PX -0.07736 -0.05367 0.00000 0.03502 -0.12035 61 2PY -0.06349 -0.04189 0.00000 -0.05726 -0.04869 62 2PZ 0.00000 0.00000 -0.08550 0.00000 0.00000 63 3S 0.40381 0.29906 0.00000 -0.04862 -0.09051 64 3PX 0.29845 0.21116 0.00000 -0.13849 0.46988 65 3PY 0.26371 0.17901 0.00000 0.21632 0.19037 66 3PZ 0.00000 0.00000 0.34996 0.00000 0.00000 67 4S -0.75534 -0.56923 0.00000 0.10572 0.19186 68 4PX -0.24088 -0.17721 0.00000 0.14696 -0.54596 69 4PY -0.47930 -0.38341 0.00000 -0.17569 -0.19040 70 4PZ 0.00000 0.00000 -0.48005 0.00000 0.00000 71 5XX -0.02470 -0.05377 0.00000 0.00466 -0.01103 72 5YY 0.14007 0.14038 0.00000 -0.05406 -0.00142 73 5ZZ -0.01256 -0.01355 0.00000 0.04248 -0.01018 74 5XY -0.02801 -0.02346 0.00000 -0.02420 0.01984 75 5XZ 0.00000 0.00000 -0.08412 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.11509 0.00000 0.00000 77 5 Cl 1S -0.01762 0.01273 0.00000 0.00164 -0.00399 78 2S 0.00414 -0.00075 0.00000 0.00269 0.00121 79 2PX -0.07736 0.05367 0.00000 0.03502 0.12035 80 2PY -0.06349 0.04189 0.00000 -0.05726 0.04869 81 2PZ 0.00000 0.00000 0.08550 0.00000 0.00000 82 3S -0.40381 0.29906 0.00000 0.04862 -0.09051 83 3PX 0.29845 -0.21116 0.00000 -0.13849 -0.46988 84 3PY 0.26371 -0.17901 0.00000 0.21632 -0.19037 85 3PZ 0.00000 0.00000 -0.34996 0.00000 0.00000 86 4S 0.75534 -0.56923 0.00000 -0.10572 0.19186 87 4PX -0.24088 0.17721 0.00000 0.14696 0.54596 88 4PY -0.47930 0.38341 0.00000 -0.17569 0.19040 89 4PZ 0.00000 0.00000 0.48005 0.00000 0.00000 90 5XX 0.02470 -0.05377 0.00000 -0.00466 -0.01103 91 5YY -0.14007 0.14038 0.00000 0.05406 -0.00142 92 5ZZ 0.01256 -0.01355 0.00000 -0.04248 -0.01018 93 5XY 0.02801 -0.02346 0.00000 0.02420 0.01984 94 5XZ 0.00000 0.00000 -0.08412 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.11509 0.00000 0.00000 96 6 Cl 1S 0.01762 -0.01273 0.00000 0.00164 0.00399 97 2S -0.00414 0.00075 0.00000 0.00269 -0.00121 98 2PX 0.07736 -0.05367 0.00000 0.03502 -0.12035 99 2PY -0.06349 0.04189 0.00000 0.05726 0.04869 100 2PZ 0.00000 0.00000 -0.08550 0.00000 0.00000 101 3S 0.40381 -0.29906 0.00000 0.04862 0.09051 102 3PX -0.29845 0.21116 0.00000 -0.13849 0.46988 103 3PY 0.26371 -0.17901 0.00000 -0.21632 -0.19037 104 3PZ 0.00000 0.00000 0.34996 0.00000 0.00000 105 4S -0.75534 0.56923 0.00000 -0.10572 -0.19186 106 4PX 0.24088 -0.17721 0.00000 0.14696 -0.54596 107 4PY -0.47930 0.38341 0.00000 0.17569 0.19040 108 4PZ 0.00000 0.00000 -0.48005 0.00000 0.00000 109 5XX -0.02470 0.05377 0.00000 -0.00466 0.01103 110 5YY 0.14007 -0.14038 0.00000 0.05406 0.00142 111 5ZZ -0.01256 0.01355 0.00000 -0.04248 0.01018 112 5XY 0.02801 -0.02346 0.00000 -0.02420 0.01984 113 5XZ 0.00000 0.00000 0.08412 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.11509 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00000 119 5S 0.00000 0.00000 0.00000 0.00000 0.00000 120 6S 0.00000 0.00000 0.00000 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.01391 0.00000 122 7PY -0.01035 0.00000 0.01744 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 -0.04537 0.00000 125 8PY 0.03339 0.00000 -0.05603 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.17698 0.00000 128 9PY -0.11468 0.00000 0.17795 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 -0.21012 0.00000 131 10PY 0.16421 0.00000 -0.14375 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.09662 0.00000 0.00000 -0.08458 137 11XZ 0.00000 0.00000 0.00000 0.07093 0.00000 138 11YZ -0.05381 0.00000 0.07625 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 -0.45845 0.00000 0.00000 0.39973 143 12XZ 0.00000 0.00000 0.00000 -0.34287 0.00000 144 12YZ 0.25106 0.00000 -0.36720 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S 0.00000 0.00000 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.01391 0.00000 152 7PY -0.01035 0.00000 -0.01744 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 -0.04537 0.00000 155 8PY 0.03339 0.00000 0.05603 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.17698 0.00000 158 9PY -0.11468 0.00000 -0.17795 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 -0.21012 0.00000 161 10PY 0.16421 0.00000 0.14375 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.09662 0.00000 0.00000 -0.08458 167 11XZ 0.00000 0.00000 0.00000 -0.07093 0.00000 168 11YZ 0.05381 0.00000 0.07625 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 -0.45845 0.00000 0.00000 0.39973 173 12XZ 0.00000 0.00000 0.00000 0.34287 0.00000 174 12YZ -0.25106 0.00000 -0.36720 0.00000 0.00000 121 122 123 124 125 (B1U)--V (AU)--V (B2G)--V (AG)--V (B3G)--V Eigenvalues -- 0.51721 0.53130 0.55522 0.55577 0.58551 1 1 Al 1S 0.00000 0.00000 0.00000 -0.00082 0.00000 2 2S 0.00000 0.00000 0.00000 0.05526 0.00000 3 2PX 0.00000 0.00000 0.00000 0.02845 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.02432 0.00000 0.00888 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.27002 0.00000 7 3PX 0.00000 0.00000 0.00000 0.09230 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00828 0.00000 -0.09112 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 -0.90122 0.00000 11 4PX 0.00000 0.00000 0.00000 0.93727 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.52332 0.00000 0.76916 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.13940 0.00000 15 5YY 0.00000 0.00000 0.00000 -0.17649 0.00000 16 5ZZ 0.00000 0.00000 0.00000 -0.14492 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.21184 0.00000 -0.17866 0.00000 0.00000 19 5YZ 0.00000 -0.38335 0.00000 0.00000 -0.29455 20 2 Al 1S 0.00000 0.00000 0.00000 -0.00082 0.00000 21 2S 0.00000 0.00000 0.00000 0.05526 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.02845 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.02432 0.00000 -0.00888 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 0.27002 0.00000 26 3PX 0.00000 0.00000 0.00000 -0.09230 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00828 0.00000 0.09112 0.00000 0.00000 29 4S 0.00000 0.00000 0.00000 -0.90122 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.93727 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.52332 0.00000 -0.76916 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.13940 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.17649 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.14492 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.21184 0.00000 -0.17866 0.00000 0.00000 38 5YZ 0.00000 0.38335 0.00000 0.00000 -0.29455 39 3 Cl 1S 0.00000 0.00000 0.00000 0.00347 0.00000 40 2S 0.00000 0.00000 0.00000 -0.01006 0.00000 41 2PX 0.00000 0.00000 0.00000 -0.02678 0.00000 42 2PY 0.00000 0.00000 0.00000 0.07900 0.00000 43 2PZ 0.12215 -0.06585 -0.13842 0.00000 -0.07576 44 3S 0.00000 0.00000 0.00000 0.05577 0.00000 45 3PX 0.00000 0.00000 0.00000 0.12943 0.00000 46 3PY 0.00000 0.00000 0.00000 -0.31719 0.00000 47 3PZ -0.49257 0.24149 0.55702 0.00000 0.29204 48 4S 0.00000 0.00000 0.00000 -0.03769 0.00000 49 4PX 0.00000 0.00000 0.00000 -0.37814 0.00000 50 4PY 0.00000 0.00000 0.00000 0.40008 0.00000 51 4PZ 0.68204 -0.18456 -0.76157 0.00000 -0.29287 52 5XX 0.00000 0.00000 0.00000 -0.11150 0.00000 53 5YY 0.00000 0.00000 0.00000 0.09794 0.00000 54 5ZZ 0.00000 0.00000 0.00000 0.01949 0.00000 55 5XY 0.00000 0.00000 0.00000 -0.07341 0.00000 56 5XZ 0.02533 0.08327 -0.03575 0.00000 0.03582 57 5YZ 0.08688 0.11247 -0.02464 0.00000 0.08779 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00347 0.00000 59 2S 0.00000 0.00000 0.00000 -0.01006 0.00000 60 2PX 0.00000 0.00000 0.00000 -0.02678 0.00000 61 2PY 0.00000 0.00000 0.00000 -0.07900 0.00000 62 2PZ 0.12215 0.06585 -0.13842 0.00000 0.07576 63 3S 0.00000 0.00000 0.00000 0.05577 0.00000 64 3PX 0.00000 0.00000 0.00000 0.12943 0.00000 65 3PY 0.00000 0.00000 0.00000 0.31719 0.00000 66 3PZ -0.49257 -0.24149 0.55702 0.00000 -0.29204 67 4S 0.00000 0.00000 0.00000 -0.03769 0.00000 68 4PX 0.00000 0.00000 0.00000 -0.37814 0.00000 69 4PY 0.00000 0.00000 0.00000 -0.40008 0.00000 70 4PZ 0.68204 0.18456 -0.76157 0.00000 0.29287 71 5XX 0.00000 0.00000 0.00000 -0.11150 0.00000 72 5YY 0.00000 0.00000 0.00000 0.09794 0.00000 73 5ZZ 0.00000 0.00000 0.00000 0.01949 0.00000 74 5XY 0.00000 0.00000 0.00000 0.07341 0.00000 75 5XZ 0.02533 -0.08327 -0.03575 0.00000 -0.03582 76 5YZ -0.08688 0.11247 0.02464 0.00000 0.08779 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00347 0.00000 78 2S 0.00000 0.00000 0.00000 -0.01006 0.00000 79 2PX 0.00000 0.00000 0.00000 0.02678 0.00000 80 2PY 0.00000 0.00000 0.00000 0.07900 0.00000 81 2PZ 0.12215 0.06585 0.13842 0.00000 -0.07576 82 3S 0.00000 0.00000 0.00000 0.05577 0.00000 83 3PX 0.00000 0.00000 0.00000 -0.12943 0.00000 84 3PY 0.00000 0.00000 0.00000 -0.31719 0.00000 85 3PZ -0.49257 -0.24149 -0.55702 0.00000 0.29204 86 4S 0.00000 0.00000 0.00000 -0.03769 0.00000 87 4PX 0.00000 0.00000 0.00000 0.37814 0.00000 88 4PY 0.00000 0.00000 0.00000 0.40008 0.00000 89 4PZ 0.68204 0.18456 0.76157 0.00000 -0.29287 90 5XX 0.00000 0.00000 0.00000 -0.11150 0.00000 91 5YY 0.00000 0.00000 0.00000 0.09794 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.01949 0.00000 93 5XY 0.00000 0.00000 0.00000 0.07341 0.00000 94 5XZ -0.02533 0.08327 -0.03575 0.00000 -0.03582 95 5YZ 0.08688 -0.11247 0.02464 0.00000 0.08779 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00347 0.00000 97 2S 0.00000 0.00000 0.00000 -0.01006 0.00000 98 2PX 0.00000 0.00000 0.00000 0.02678 0.00000 99 2PY 0.00000 0.00000 0.00000 -0.07900 0.00000 100 2PZ 0.12215 -0.06585 0.13842 0.00000 0.07576 101 3S 0.00000 0.00000 0.00000 0.05577 0.00000 102 3PX 0.00000 0.00000 0.00000 -0.12943 0.00000 103 3PY 0.00000 0.00000 0.00000 0.31719 0.00000 104 3PZ -0.49257 0.24149 -0.55702 0.00000 -0.29204 105 4S 0.00000 0.00000 0.00000 -0.03769 0.00000 106 4PX 0.00000 0.00000 0.00000 0.37814 0.00000 107 4PY 0.00000 0.00000 0.00000 -0.40008 0.00000 108 4PZ 0.68204 -0.18456 0.76157 0.00000 0.29287 109 5XX 0.00000 0.00000 0.00000 -0.11150 0.00000 110 5YY 0.00000 0.00000 0.00000 0.09794 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.01949 0.00000 112 5XY 0.00000 0.00000 0.00000 -0.07341 0.00000 113 5XZ -0.02533 -0.08327 -0.03575 0.00000 0.03582 114 5YZ -0.08688 -0.11247 -0.02464 0.00000 0.08779 115 7 Br 1S 0.00460 0.00000 0.00000 0.01013 0.00000 116 2S -0.03263 0.00000 0.00000 -0.07644 0.00000 117 3S 0.04422 0.00000 0.00000 0.11228 0.00000 118 4S 0.06361 0.00000 0.00000 0.13422 0.00000 119 5S -0.52145 0.00000 0.00000 -1.76976 0.00000 120 6S 1.13503 0.00000 0.00000 3.97889 0.00000 121 7PX 0.00000 0.00000 -0.03118 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 -0.06185 123 7PZ 0.03928 0.00000 0.00000 0.03939 0.00000 124 8PX 0.00000 0.00000 0.10010 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.20018 126 8PZ -0.12636 0.00000 0.00000 -0.12777 0.00000 127 9PX 0.00000 0.00000 -0.30488 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 -0.70800 129 9PZ 0.40670 0.00000 0.00000 0.47737 0.00000 130 10PX 0.00000 0.00000 0.04800 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 0.78774 132 10PZ -0.35000 0.00000 0.00000 -0.89253 0.00000 133 11XX 0.00418 0.00000 0.00000 -0.07022 0.00000 134 11YY -0.01330 0.00000 0.00000 -0.09296 0.00000 135 11ZZ -0.04997 0.00000 0.00000 0.00958 0.00000 136 11XY 0.00000 -0.11851 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.01719 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.06140 139 12XX -0.27978 0.00000 0.00000 -0.54390 0.00000 140 12YY -0.18815 0.00000 0.00000 -0.43469 0.00000 141 12ZZ -0.04114 0.00000 0.00000 -0.90244 0.00000 142 12XY 0.00000 0.57258 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 -0.06334 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 -0.30283 145 8 Br 1S -0.00460 0.00000 0.00000 0.01013 0.00000 146 2S 0.03263 0.00000 0.00000 -0.07644 0.00000 147 3S -0.04422 0.00000 0.00000 0.11228 0.00000 148 4S -0.06361 0.00000 0.00000 0.13422 0.00000 149 5S 0.52145 0.00000 0.00000 -1.76976 0.00000 150 6S -1.13503 0.00000 0.00000 3.97889 0.00000 151 7PX 0.00000 0.00000 0.03118 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.06185 153 7PZ 0.03928 0.00000 0.00000 -0.03939 0.00000 154 8PX 0.00000 0.00000 -0.10010 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 -0.20018 156 8PZ -0.12636 0.00000 0.00000 0.12777 0.00000 157 9PX 0.00000 0.00000 0.30488 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.70800 159 9PZ 0.40670 0.00000 0.00000 -0.47737 0.00000 160 10PX 0.00000 0.00000 -0.04800 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 -0.78774 162 10PZ -0.35000 0.00000 0.00000 0.89253 0.00000 163 11XX -0.00418 0.00000 0.00000 -0.07022 0.00000 164 11YY 0.01330 0.00000 0.00000 -0.09296 0.00000 165 11ZZ 0.04997 0.00000 0.00000 0.00958 0.00000 166 11XY 0.00000 0.11851 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.01719 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.06140 169 12XX 0.27978 0.00000 0.00000 -0.54390 0.00000 170 12YY 0.18815 0.00000 0.00000 -0.43469 0.00000 171 12ZZ 0.04114 0.00000 0.00000 -0.90244 0.00000 172 12XY 0.00000 -0.57258 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 -0.06334 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 -0.30283 126 127 128 129 130 (B2G)--V (B2U)--V (B3U)--V (AG)--V (AG)--V Eigenvalues -- 0.58934 0.59156 0.59569 0.59941 0.61951 1 1 Al 1S 0.00000 0.00000 0.00201 -0.00927 0.00875 2 2S 0.00000 0.00000 0.07496 -0.01231 -0.02382 3 2PX 0.00000 0.00000 0.02345 -0.02661 0.01591 4 2PY 0.00000 -0.02900 0.00000 0.00000 0.00000 5 2PZ -0.02144 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.37824 -0.48078 0.22438 7 3PX 0.00000 0.00000 0.07558 0.30945 -0.23111 8 3PY 0.00000 -0.08589 0.00000 0.00000 0.00000 9 3PZ -0.05091 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.79766 1.58521 0.21781 11 4PX 0.00000 0.00000 1.73573 0.18339 0.94841 12 4PY 0.00000 -0.58105 0.00000 0.00000 0.00000 13 4PZ -0.92681 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.05751 0.18292 -0.12909 15 5YY 0.00000 0.00000 0.01570 0.35823 0.15495 16 5ZZ 0.00000 0.00000 0.04963 -0.30850 0.01001 17 5XY 0.00000 -0.21589 0.00000 0.00000 0.00000 18 5XZ -0.16051 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 -0.00201 -0.00927 0.00875 21 2S 0.00000 0.00000 -0.07496 -0.01231 -0.02382 22 2PX 0.00000 0.00000 0.02345 0.02661 -0.01591 23 2PY 0.00000 -0.02900 0.00000 0.00000 0.00000 24 2PZ 0.02144 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 -0.37824 -0.48078 0.22438 26 3PX 0.00000 0.00000 0.07558 -0.30945 0.23111 27 3PY 0.00000 -0.08589 0.00000 0.00000 0.00000 28 3PZ 0.05091 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 0.79766 1.58521 0.21781 30 4PX 0.00000 0.00000 1.73573 -0.18339 -0.94841 31 4PY 0.00000 -0.58105 0.00000 0.00000 0.00000 32 4PZ 0.92681 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.05751 0.18292 -0.12909 34 5YY 0.00000 0.00000 -0.01570 0.35823 0.15495 35 5ZZ 0.00000 0.00000 -0.04963 -0.30850 0.01001 36 5XY 0.00000 0.21589 0.00000 0.00000 0.00000 37 5XZ -0.16051 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 -0.02138 0.02601 0.02517 0.00574 40 2S 0.00000 0.00226 -0.00747 0.01124 0.00937 41 2PX 0.00000 -0.09332 -0.04956 -0.01661 -0.12039 42 2PY 0.00000 0.03285 0.07351 -0.02175 0.01236 43 2PZ 0.04442 0.00000 0.00000 0.00000 0.00000 44 3S 0.00000 -0.50350 0.59863 0.62881 0.16172 45 3PX 0.00000 0.38210 0.20819 0.05378 0.48547 46 3PY 0.00000 -0.11941 -0.31703 0.06014 -0.06005 47 3PZ -0.19310 0.00000 0.00000 0.00000 0.00000 48 4S 0.00000 1.01365 -1.15432 -1.42714 -0.50965 49 4PX 0.00000 -0.59473 -0.37383 0.10642 -0.62850 50 4PY 0.00000 -0.01101 0.63864 0.29621 0.22671 51 4PZ 0.40438 0.00000 0.00000 0.00000 0.00000 52 5XX 0.00000 -0.04302 -0.05514 0.04415 -0.01596 53 5YY 0.00000 -0.08669 0.18586 0.17169 0.03151 54 5ZZ 0.00000 0.00760 0.01686 -0.04994 0.03260 55 5XY 0.00000 -0.08355 0.00119 0.09075 0.03227 56 5XZ -0.00489 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.12162 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.02138 0.02601 0.02517 0.00574 59 2S 0.00000 -0.00226 -0.00747 0.01124 0.00937 60 2PX 0.00000 0.09332 -0.04956 -0.01661 -0.12039 61 2PY 0.00000 0.03285 -0.07351 0.02175 -0.01236 62 2PZ 0.04442 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.50350 0.59863 0.62881 0.16172 64 3PX 0.00000 -0.38210 0.20819 0.05378 0.48547 65 3PY 0.00000 -0.11941 0.31703 -0.06014 0.06005 66 3PZ -0.19310 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 -1.01365 -1.15432 -1.42714 -0.50965 68 4PX 0.00000 0.59473 -0.37383 0.10642 -0.62850 69 4PY 0.00000 -0.01101 -0.63864 -0.29621 -0.22671 70 4PZ 0.40438 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 0.04302 -0.05514 0.04415 -0.01596 72 5YY 0.00000 0.08669 0.18586 0.17169 0.03151 73 5ZZ 0.00000 -0.00760 0.01686 -0.04994 0.03260 74 5XY 0.00000 -0.08355 -0.00119 -0.09075 -0.03227 75 5XZ -0.00489 0.00000 0.00000 0.00000 0.00000 76 5YZ -0.12162 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 -0.02138 -0.02601 0.02517 0.00574 78 2S 0.00000 0.00226 0.00747 0.01124 0.00937 79 2PX 0.00000 0.09332 -0.04956 0.01661 0.12039 80 2PY 0.00000 0.03285 -0.07351 -0.02175 0.01236 81 2PZ -0.04442 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 -0.50350 -0.59863 0.62881 0.16172 83 3PX 0.00000 -0.38210 0.20819 -0.05378 -0.48547 84 3PY 0.00000 -0.11941 0.31703 0.06014 -0.06005 85 3PZ 0.19310 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 1.01365 1.15432 -1.42714 -0.50965 87 4PX 0.00000 0.59473 -0.37383 -0.10642 0.62850 88 4PY 0.00000 -0.01101 -0.63864 0.29621 0.22671 89 4PZ -0.40438 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 -0.04302 0.05514 0.04415 -0.01596 91 5YY 0.00000 -0.08669 -0.18586 0.17169 0.03151 92 5ZZ 0.00000 0.00760 -0.01686 -0.04994 0.03260 93 5XY 0.00000 0.08355 0.00119 -0.09075 -0.03227 94 5XZ -0.00489 0.00000 0.00000 0.00000 0.00000 95 5YZ -0.12162 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.02138 -0.02601 0.02517 0.00574 97 2S 0.00000 -0.00226 0.00747 0.01124 0.00937 98 2PX 0.00000 -0.09332 -0.04956 0.01661 0.12039 99 2PY 0.00000 0.03285 0.07351 0.02175 -0.01236 100 2PZ -0.04442 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.50350 -0.59863 0.62881 0.16172 102 3PX 0.00000 0.38210 0.20819 -0.05378 -0.48547 103 3PY 0.00000 -0.11941 -0.31703 -0.06014 0.06005 104 3PZ 0.19310 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 -1.01365 1.15432 -1.42714 -0.50965 106 4PX 0.00000 -0.59473 -0.37383 -0.10642 0.62850 107 4PY 0.00000 -0.01101 0.63864 -0.29621 -0.22671 108 4PZ -0.40438 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.04302 0.05514 0.04415 -0.01596 110 5YY 0.00000 0.08669 -0.18586 0.17169 0.03151 111 5ZZ 0.00000 -0.00760 -0.01686 -0.04994 0.03260 112 5XY 0.00000 0.08355 -0.00119 0.09075 0.03227 113 5XZ -0.00489 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.12162 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 -0.00211 -0.00570 116 2S 0.00000 0.00000 0.00000 0.01963 0.03618 117 3S 0.00000 0.00000 0.00000 -0.03522 -0.04006 118 4S 0.00000 0.00000 0.00000 -0.02424 -0.08906 119 5S 0.00000 0.00000 0.00000 0.50601 0.17875 120 6S 0.00000 0.00000 0.00000 -1.29507 0.18314 121 7PX -0.07921 0.00000 -0.03178 0.00000 0.00000 122 7PY 0.00000 0.03487 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00931 -0.01998 124 8PX 0.25658 0.00000 0.10275 0.00000 0.00000 125 8PY 0.00000 -0.11256 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 -0.03018 0.06455 127 9PX -0.91870 0.00000 -0.35947 0.00000 0.00000 128 9PY 0.00000 0.37869 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.11072 -0.21609 130 10PX 1.22959 0.00000 0.51821 0.00000 0.00000 131 10PY 0.00000 -0.26855 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00000 -0.07674 0.09212 133 11XX 0.00000 0.00000 0.00000 -0.04452 0.09682 134 11YY 0.00000 0.00000 0.00000 0.06669 -0.01936 135 11ZZ 0.00000 0.00000 0.00000 0.02906 -0.02606 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ -0.02926 0.00000 0.01232 0.00000 0.00000 138 11YZ 0.00000 -0.03296 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.50512 -0.39948 140 12YY 0.00000 0.00000 0.00000 -0.05167 0.19710 141 12ZZ 0.00000 0.00000 0.00000 0.15443 0.23516 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.14863 0.00000 -0.06614 0.00000 0.00000 144 12YZ 0.00000 0.14744 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 -0.00211 -0.00570 146 2S 0.00000 0.00000 0.00000 0.01963 0.03618 147 3S 0.00000 0.00000 0.00000 -0.03522 -0.04006 148 4S 0.00000 0.00000 0.00000 -0.02424 -0.08906 149 5S 0.00000 0.00000 0.00000 0.50601 0.17875 150 6S 0.00000 0.00000 0.00000 -1.29507 0.18314 151 7PX 0.07921 0.00000 -0.03178 0.00000 0.00000 152 7PY 0.00000 0.03487 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 -0.00931 0.01998 154 8PX -0.25658 0.00000 0.10275 0.00000 0.00000 155 8PY 0.00000 -0.11256 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.03018 -0.06455 157 9PX 0.91870 0.00000 -0.35947 0.00000 0.00000 158 9PY 0.00000 0.37869 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 -0.11072 0.21609 160 10PX -1.22959 0.00000 0.51821 0.00000 0.00000 161 10PY 0.00000 -0.26855 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.07674 -0.09212 163 11XX 0.00000 0.00000 0.00000 -0.04452 0.09682 164 11YY 0.00000 0.00000 0.00000 0.06669 -0.01936 165 11ZZ 0.00000 0.00000 0.00000 0.02906 -0.02606 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ -0.02926 0.00000 -0.01232 0.00000 0.00000 168 11YZ 0.00000 0.03296 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.50512 -0.39948 170 12YY 0.00000 0.00000 0.00000 -0.05167 0.19710 171 12ZZ 0.00000 0.00000 0.00000 0.15443 0.23516 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.14863 0.00000 0.06614 0.00000 0.00000 174 12YZ 0.00000 -0.14744 0.00000 0.00000 0.00000 131 132 133 134 135 (B1G)--V (B3U)--V (B2U)--V (B1U)--V (B3U)--V Eigenvalues -- 0.62827 0.64304 0.64762 0.65149 0.66695 1 1 Al 1S 0.00000 -0.00911 0.00000 0.00000 -0.02480 2 2S 0.00000 -0.02310 0.00000 0.00000 -0.05958 3 2PX 0.00000 0.02454 0.00000 0.00000 -0.06769 4 2PY -0.04473 0.00000 -0.03124 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.01862 0.00000 6 3S 0.00000 -0.51307 0.00000 0.00000 -1.38781 7 3PX 0.00000 0.12104 0.00000 0.00000 0.46915 8 3PY -0.02178 0.00000 -0.10882 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.03046 0.00000 10 4S 0.00000 1.78222 0.00000 0.00000 3.86566 11 4PX 0.00000 -1.63503 0.00000 0.00000 -1.55221 12 4PY 0.60342 0.00000 0.20283 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.83447 0.00000 14 5XX 0.00000 0.32656 0.00000 0.00000 0.17188 15 5YY 0.00000 -0.22046 0.00000 0.00000 0.43879 16 5ZZ 0.00000 0.01514 0.00000 0.00000 -0.18526 17 5XY 0.43943 0.00000 0.42367 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.34259 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00911 0.00000 0.00000 0.02480 21 2S 0.00000 0.02310 0.00000 0.00000 0.05958 22 2PX 0.00000 0.02454 0.00000 0.00000 -0.06769 23 2PY 0.04473 0.00000 -0.03124 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.01862 0.00000 25 3S 0.00000 0.51307 0.00000 0.00000 1.38781 26 3PX 0.00000 0.12104 0.00000 0.00000 0.46915 27 3PY 0.02178 0.00000 -0.10882 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.03046 0.00000 29 4S 0.00000 -1.78222 0.00000 0.00000 -3.86566 30 4PX 0.00000 -1.63503 0.00000 0.00000 -1.55221 31 4PY -0.60342 0.00000 0.20283 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.83447 0.00000 33 5XX 0.00000 -0.32656 0.00000 0.00000 -0.17188 34 5YY 0.00000 0.22046 0.00000 0.00000 -0.43879 35 5ZZ 0.00000 -0.01514 0.00000 0.00000 0.18526 36 5XY 0.43943 0.00000 -0.42367 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 -0.34259 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S -0.00422 0.00638 -0.01206 0.00000 0.01529 40 2S 0.02672 -0.01001 0.02420 0.00000 0.02152 41 2PX -0.04094 0.12657 -0.03408 0.00000 0.01690 42 2PY -0.13462 0.01718 -0.12400 0.00000 -0.04667 43 2PZ 0.00000 0.00000 0.00000 0.07764 0.00000 44 3S -0.02935 0.12642 -0.22411 0.00000 0.42348 45 3PX 0.16162 -0.51719 0.14243 0.00000 -0.09180 46 3PY 0.52952 -0.06689 0.49257 0.00000 0.17294 47 3PZ 0.00000 0.00000 0.00000 -0.32317 0.00000 48 4S -0.31454 -0.11321 0.14698 0.00000 -1.16844 49 4PX -0.08602 0.76152 -0.14296 0.00000 0.45838 50 4PY -0.46190 0.00973 -0.48002 0.00000 0.07032 51 4PZ 0.00000 0.00000 0.00000 0.52456 0.00000 52 5XX -0.09634 -0.02865 -0.14350 0.00000 0.06539 53 5YY 0.10971 0.01038 0.11730 0.00000 0.08107 54 5ZZ -0.00341 0.04186 -0.01294 0.00000 -0.02946 55 5XY 0.04989 -0.02178 0.00253 0.00000 0.14799 56 5XZ 0.00000 0.00000 0.00000 0.06881 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.01009 0.00000 58 4 Cl 1S 0.00422 0.00638 0.01206 0.00000 0.01529 59 2S -0.02672 -0.01001 -0.02420 0.00000 0.02152 60 2PX 0.04094 0.12657 0.03408 0.00000 0.01690 61 2PY -0.13462 -0.01718 -0.12400 0.00000 0.04667 62 2PZ 0.00000 0.00000 0.00000 0.07764 0.00000 63 3S 0.02935 0.12642 0.22411 0.00000 0.42348 64 3PX -0.16162 -0.51719 -0.14243 0.00000 -0.09180 65 3PY 0.52952 0.06689 0.49257 0.00000 -0.17294 66 3PZ 0.00000 0.00000 0.00000 -0.32317 0.00000 67 4S 0.31454 -0.11321 -0.14698 0.00000 -1.16844 68 4PX 0.08602 0.76152 0.14296 0.00000 0.45838 69 4PY -0.46190 -0.00973 -0.48002 0.00000 -0.07032 70 4PZ 0.00000 0.00000 0.00000 0.52456 0.00000 71 5XX 0.09634 -0.02865 0.14350 0.00000 0.06539 72 5YY -0.10971 0.01038 -0.11730 0.00000 0.08107 73 5ZZ 0.00341 0.04186 0.01294 0.00000 -0.02946 74 5XY 0.04989 0.02178 0.00253 0.00000 -0.14799 75 5XZ 0.00000 0.00000 0.00000 0.06881 0.00000 76 5YZ 0.00000 0.00000 0.00000 -0.01009 0.00000 77 5 Cl 1S 0.00422 -0.00638 -0.01206 0.00000 -0.01529 78 2S -0.02672 0.01001 0.02420 0.00000 -0.02152 79 2PX -0.04094 0.12657 0.03408 0.00000 0.01690 80 2PY 0.13462 -0.01718 -0.12400 0.00000 0.04667 81 2PZ 0.00000 0.00000 0.00000 0.07764 0.00000 82 3S 0.02935 -0.12642 -0.22411 0.00000 -0.42348 83 3PX 0.16162 -0.51719 -0.14243 0.00000 -0.09180 84 3PY -0.52952 0.06689 0.49257 0.00000 -0.17294 85 3PZ 0.00000 0.00000 0.00000 -0.32317 0.00000 86 4S 0.31454 0.11321 0.14698 0.00000 1.16844 87 4PX -0.08602 0.76152 0.14296 0.00000 0.45838 88 4PY 0.46190 -0.00973 -0.48002 0.00000 -0.07032 89 4PZ 0.00000 0.00000 0.00000 0.52456 0.00000 90 5XX 0.09634 0.02865 -0.14350 0.00000 -0.06539 91 5YY -0.10971 -0.01038 0.11730 0.00000 -0.08107 92 5ZZ 0.00341 -0.04186 -0.01294 0.00000 0.02946 93 5XY 0.04989 -0.02178 -0.00253 0.00000 0.14799 94 5XZ 0.00000 0.00000 0.00000 -0.06881 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.01009 0.00000 96 6 Cl 1S -0.00422 -0.00638 0.01206 0.00000 -0.01529 97 2S 0.02672 0.01001 -0.02420 0.00000 -0.02152 98 2PX 0.04094 0.12657 -0.03408 0.00000 0.01690 99 2PY 0.13462 0.01718 -0.12400 0.00000 -0.04667 100 2PZ 0.00000 0.00000 0.00000 0.07764 0.00000 101 3S -0.02935 -0.12642 0.22411 0.00000 -0.42348 102 3PX -0.16162 -0.51719 0.14243 0.00000 -0.09180 103 3PY -0.52952 -0.06689 0.49257 0.00000 0.17294 104 3PZ 0.00000 0.00000 0.00000 -0.32317 0.00000 105 4S -0.31454 0.11321 -0.14698 0.00000 1.16844 106 4PX 0.08602 0.76152 -0.14296 0.00000 0.45838 107 4PY 0.46190 0.00973 -0.48002 0.00000 0.07032 108 4PZ 0.00000 0.00000 0.00000 0.52456 0.00000 109 5XX -0.09634 0.02865 0.14350 0.00000 -0.06539 110 5YY 0.10971 -0.01038 -0.11730 0.00000 -0.08107 111 5ZZ -0.00341 -0.04186 0.01294 0.00000 0.02946 112 5XY 0.04989 0.02178 -0.00253 0.00000 -0.14799 113 5XZ 0.00000 0.00000 0.00000 -0.06881 0.00000 114 5YZ 0.00000 0.00000 0.00000 -0.01009 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 -0.00298 0.00000 116 2S 0.00000 0.00000 0.00000 0.01198 0.00000 117 3S 0.00000 0.00000 0.00000 0.00212 0.00000 118 4S 0.00000 0.00000 0.00000 -0.05831 0.00000 119 5S 0.00000 0.00000 0.00000 -0.59727 0.00000 120 6S 0.00000 0.00000 0.00000 1.82827 0.00000 121 7PX 0.00000 -0.04282 0.00000 0.00000 0.03119 122 7PY 0.00000 0.00000 0.01940 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 -0.06459 0.00000 124 8PX 0.00000 0.13835 0.00000 0.00000 -0.10134 125 8PY 0.00000 0.00000 -0.06272 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.20875 0.00000 127 9PX 0.00000 -0.46319 0.00000 0.00000 0.37835 128 9PY 0.00000 0.00000 0.21628 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 -0.70617 0.00000 130 10PX 0.00000 0.20678 0.00000 0.00000 -0.81322 131 10PY 0.00000 0.00000 -0.25204 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.62315 0.00000 133 11XX 0.00000 0.00000 0.00000 -0.05049 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00472 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.03705 0.00000 136 11XY 0.02997 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.01405 0.00000 0.00000 0.08355 138 11YZ 0.00000 0.00000 0.03484 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 -0.03724 0.00000 140 12YY 0.00000 0.00000 0.00000 -0.35987 0.00000 141 12ZZ 0.00000 0.00000 0.00000 -0.49835 0.00000 142 12XY -0.15289 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 -0.03797 0.00000 0.00000 -0.42449 144 12YZ 0.00000 0.00000 -0.17285 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00298 0.00000 146 2S 0.00000 0.00000 0.00000 -0.01198 0.00000 147 3S 0.00000 0.00000 0.00000 -0.00212 0.00000 148 4S 0.00000 0.00000 0.00000 0.05831 0.00000 149 5S 0.00000 0.00000 0.00000 0.59727 0.00000 150 6S 0.00000 0.00000 0.00000 -1.82827 0.00000 151 7PX 0.00000 -0.04282 0.00000 0.00000 0.03119 152 7PY 0.00000 0.00000 0.01940 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 -0.06459 0.00000 154 8PX 0.00000 0.13835 0.00000 0.00000 -0.10134 155 8PY 0.00000 0.00000 -0.06272 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.20875 0.00000 157 9PX 0.00000 -0.46319 0.00000 0.00000 0.37835 158 9PY 0.00000 0.00000 0.21628 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 -0.70617 0.00000 160 10PX 0.00000 0.20678 0.00000 0.00000 -0.81322 161 10PY 0.00000 0.00000 -0.25204 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.62315 0.00000 163 11XX 0.00000 0.00000 0.00000 0.05049 0.00000 164 11YY 0.00000 0.00000 0.00000 -0.00472 0.00000 165 11ZZ 0.00000 0.00000 0.00000 -0.03705 0.00000 166 11XY 0.02997 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 -0.01405 0.00000 0.00000 -0.08355 168 11YZ 0.00000 0.00000 -0.03484 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.03724 0.00000 170 12YY 0.00000 0.00000 0.00000 0.35987 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.49835 0.00000 172 12XY -0.15289 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.03797 0.00000 0.00000 0.42449 174 12YZ 0.00000 0.00000 0.17285 0.00000 0.00000 136 137 138 139 140 (B2U)--V (B1G)--V (AG)--V (AG)--V (B3U)--V Eigenvalues -- 0.70307 0.72121 0.72842 0.85078 0.85438 1 1 Al 1S 0.00000 0.00000 0.00309 -0.01750 0.00384 2 2S 0.00000 0.00000 -0.00148 0.04534 -0.04170 3 2PX 0.00000 0.00000 0.00747 -0.08274 0.02382 4 2PY 0.03664 -0.00857 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.18956 -0.45901 -0.06966 7 3PX 0.00000 0.00000 -0.22956 0.60239 -0.14203 8 3PY -0.25871 -0.16602 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -1.27307 -0.99117 0.97747 11 4PX 0.00000 0.00000 0.23394 0.25348 -0.30087 12 4PY -1.12334 -1.83786 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.14250 -0.28185 0.09583 15 5YY 0.00000 0.00000 0.16829 0.22121 -0.04242 16 5ZZ 0.00000 0.00000 -0.56469 -0.11610 0.05745 17 5XY 0.02975 -0.04361 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 Al 1S 0.00000 0.00000 0.00309 -0.01750 -0.00384 21 2S 0.00000 0.00000 -0.00148 0.04534 0.04170 22 2PX 0.00000 0.00000 -0.00747 0.08274 0.02382 23 2PY 0.03664 0.00857 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.18956 -0.45901 0.06966 26 3PX 0.00000 0.00000 0.22956 -0.60239 -0.14203 27 3PY -0.25871 0.16602 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 -1.27307 -0.99117 -0.97747 30 4PX 0.00000 0.00000 -0.23394 -0.25348 -0.30087 31 4PY -1.12334 1.83786 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 0.14250 -0.28185 -0.09583 34 5YY 0.00000 0.00000 0.16829 0.22121 0.04242 35 5ZZ 0.00000 0.00000 -0.56469 -0.11610 -0.05745 36 5XY -0.02975 -0.04361 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S -0.01673 -0.03302 -0.02245 -0.00960 0.00418 40 2S -0.01131 -0.00768 0.00702 -0.00060 0.00391 41 2PX -0.00119 -0.01791 -0.05924 -0.01683 0.00333 42 2PY 0.03240 -0.00476 -0.04529 -0.01903 0.00077 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S -0.43082 -0.81756 -0.52314 -0.23625 0.11282 45 3PX 0.02401 0.09682 0.25109 0.07595 -0.01796 46 3PY -0.12805 0.02825 0.19755 0.08623 -0.00807 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 1.15152 1.93606 0.98313 0.48266 -0.29487 49 4PX -0.25359 -0.40325 -0.40969 -0.18409 0.08487 50 4PY 0.04882 -0.20127 -0.35836 -0.14689 0.05413 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX -0.19956 -0.18995 0.03029 -0.25691 -0.30122 53 5YY 0.06150 0.03364 -0.03209 -0.07709 -0.09433 54 5ZZ 0.02290 -0.03659 -0.11589 0.28245 0.42318 55 5XY -0.11875 -0.19534 -0.05661 0.21967 0.20185 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.01673 0.03302 -0.02245 -0.00960 0.00418 59 2S 0.01131 0.00768 0.00702 -0.00060 0.00391 60 2PX 0.00119 0.01791 -0.05924 -0.01683 0.00333 61 2PY 0.03240 -0.00476 0.04529 0.01903 -0.00077 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.43082 0.81756 -0.52314 -0.23625 0.11282 64 3PX -0.02401 -0.09682 0.25109 0.07595 -0.01796 65 3PY -0.12805 0.02825 -0.19755 -0.08623 0.00807 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S -1.15152 -1.93606 0.98313 0.48266 -0.29487 68 4PX 0.25359 0.40325 -0.40969 -0.18409 0.08487 69 4PY 0.04882 -0.20127 0.35836 0.14689 -0.05413 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XX 0.19956 0.18995 0.03029 -0.25691 -0.30122 72 5YY -0.06150 -0.03364 -0.03209 -0.07709 -0.09433 73 5ZZ -0.02290 0.03659 -0.11589 0.28245 0.42318 74 5XY -0.11875 -0.19534 0.05661 -0.21967 -0.20185 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S -0.01673 0.03302 -0.02245 -0.00960 -0.00418 78 2S -0.01131 0.00768 0.00702 -0.00060 -0.00391 79 2PX 0.00119 -0.01791 0.05924 0.01683 0.00333 80 2PY 0.03240 0.00476 -0.04529 -0.01903 -0.00077 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.43082 0.81756 -0.52314 -0.23625 -0.11282 83 3PX -0.02401 0.09682 -0.25109 -0.07595 -0.01796 84 3PY -0.12805 -0.02825 0.19755 0.08623 0.00807 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 1.15152 -1.93606 0.98313 0.48266 0.29487 87 4PX 0.25359 -0.40325 0.40969 0.18409 0.08487 88 4PY 0.04882 0.20127 -0.35836 -0.14689 -0.05413 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX -0.19956 0.18995 0.03029 -0.25691 0.30122 91 5YY 0.06150 -0.03364 -0.03209 -0.07709 0.09433 92 5ZZ 0.02290 0.03659 -0.11589 0.28245 -0.42318 93 5XY 0.11875 -0.19534 0.05661 -0.21967 0.20185 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.01673 -0.03302 -0.02245 -0.00960 -0.00418 97 2S 0.01131 -0.00768 0.00702 -0.00060 -0.00391 98 2PX -0.00119 0.01791 0.05924 0.01683 0.00333 99 2PY 0.03240 0.00476 0.04529 0.01903 0.00077 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.43082 -0.81756 -0.52314 -0.23625 -0.11282 102 3PX 0.02401 -0.09682 -0.25109 -0.07595 -0.01796 103 3PY -0.12805 -0.02825 -0.19755 -0.08623 -0.00807 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S -1.15152 1.93606 0.98313 0.48266 0.29487 106 4PX -0.25359 0.40325 0.40969 0.18409 0.08487 107 4PY 0.04882 0.20127 0.35836 0.14689 0.05413 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.19956 -0.18995 0.03029 -0.25691 0.30122 110 5YY -0.06150 0.03364 -0.03209 -0.07709 0.09433 111 5ZZ -0.02290 -0.03659 -0.11589 0.28245 -0.42318 112 5XY 0.11875 -0.19534 -0.05661 0.21967 -0.20185 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 -0.00082 0.00380 0.00000 116 2S 0.00000 0.00000 -0.00247 -0.03496 0.00000 117 3S 0.00000 0.00000 0.01987 0.06376 0.00000 118 4S 0.00000 0.00000 -0.02596 0.03855 0.00000 119 5S 0.00000 0.00000 -0.78411 -1.67822 0.00000 120 6S 0.00000 0.00000 2.16278 3.92078 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.01666 122 7PY -0.05856 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 -0.02301 0.01467 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 -0.05476 125 8PY 0.19076 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.07430 -0.04956 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.24081 128 9PY -0.73439 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 -0.23859 0.30000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 -0.54689 131 10PY 1.16813 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.01670 -1.02192 0.00000 133 11XX 0.00000 0.00000 -0.07682 -0.04120 0.00000 134 11YY 0.00000 0.00000 0.00844 0.02946 0.00000 135 11ZZ 0.00000 0.00000 0.03625 -0.07737 0.00000 136 11XY 0.00000 -0.05359 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 -0.03652 138 11YZ 0.06117 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 -0.00257 -0.57606 0.00000 140 12YY 0.00000 0.00000 -0.45817 -0.99694 0.00000 141 12ZZ 0.00000 0.00000 -0.58243 -0.35802 0.00000 142 12XY 0.00000 0.30920 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.21840 144 12YZ -0.33516 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 -0.00082 0.00380 0.00000 146 2S 0.00000 0.00000 -0.00247 -0.03496 0.00000 147 3S 0.00000 0.00000 0.01987 0.06376 0.00000 148 4S 0.00000 0.00000 -0.02596 0.03855 0.00000 149 5S 0.00000 0.00000 -0.78411 -1.67822 0.00000 150 6S 0.00000 0.00000 2.16278 3.92078 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.01666 152 7PY -0.05856 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.02301 -0.01467 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 -0.05476 155 8PY 0.19076 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 -0.07430 0.04956 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.24081 158 9PY -0.73439 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.23859 -0.30000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 -0.54689 161 10PY 1.16813 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00000 -0.01670 1.02192 0.00000 163 11XX 0.00000 0.00000 -0.07682 -0.04120 0.00000 164 11YY 0.00000 0.00000 0.00844 0.02946 0.00000 165 11ZZ 0.00000 0.00000 0.03625 -0.07737 0.00000 166 11XY 0.00000 -0.05359 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.03652 168 11YZ -0.06117 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 -0.00257 -0.57606 0.00000 170 12YY 0.00000 0.00000 -0.45817 -0.99694 0.00000 171 12ZZ 0.00000 0.00000 -0.58243 -0.35802 0.00000 172 12XY 0.00000 0.30920 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 -0.21840 174 12YZ 0.33516 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 (AU)--V (B2G)--V (B2U)--V (B3G)--V (B1U)--V Eigenvalues -- 0.85521 0.85578 0.85592 0.85647 0.85813 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00530 0.00000 0.00000 5 2PZ 0.00000 0.00715 0.00000 0.00000 0.00824 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.01058 0.00000 0.00000 9 3PZ 0.00000 -0.08843 0.00000 0.00000 -0.11013 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.01156 0.00000 0.00000 13 4PZ 0.00000 -0.10409 0.00000 0.00000 0.08215 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00925 0.00000 0.00000 18 5XZ 0.00000 0.10974 0.00000 0.00000 0.04703 19 5YZ -0.00828 0.00000 0.00000 -0.01392 0.00000 20 2 Al 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 0.00000 0.00530 0.00000 0.00000 24 2PZ 0.00000 -0.00715 0.00000 0.00000 0.00824 25 3S 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.01058 0.00000 0.00000 28 3PZ 0.00000 0.08843 0.00000 0.00000 -0.11013 29 4S 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.01156 0.00000 0.00000 32 4PZ 0.00000 0.10409 0.00000 0.00000 0.08215 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 -0.00925 0.00000 0.00000 37 5XZ 0.00000 0.10974 0.00000 0.00000 -0.04703 38 5YZ 0.00828 0.00000 0.00000 -0.01392 0.00000 39 3 Cl 1S 0.00000 0.00000 0.00081 0.00000 0.00000 40 2S 0.00000 0.00000 -0.00062 0.00000 0.00000 41 2PX 0.00000 0.00000 -0.00279 0.00000 0.00000 42 2PY 0.00000 0.00000 0.00687 0.00000 0.00000 43 2PZ 0.00194 -0.00583 0.00000 -0.00077 -0.01084 44 3S 0.00000 0.00000 0.01795 0.00000 0.00000 45 3PX 0.00000 0.00000 0.01107 0.00000 0.00000 46 3PY 0.00000 0.00000 -0.02773 0.00000 0.00000 47 3PZ -0.00771 0.02251 0.00000 0.00342 0.04517 48 4S 0.00000 0.00000 -0.02752 0.00000 0.00000 49 4PX 0.00000 0.00000 -0.01234 0.00000 0.00000 50 4PY 0.00000 0.00000 0.03491 0.00000 0.00000 51 4PZ 0.00958 -0.01035 0.00000 -0.00440 -0.06523 52 5XX 0.00000 0.00000 -0.23939 0.00000 0.00000 53 5YY 0.00000 0.00000 -0.18465 0.00000 0.00000 54 5ZZ 0.00000 0.00000 0.42718 0.00000 0.00000 55 5XY 0.00000 0.00000 0.25871 0.00000 0.00000 56 5XZ 0.39888 0.47785 0.00000 0.40529 0.45585 57 5YZ -0.30145 -0.11342 0.00000 -0.29175 -0.17944 58 4 Cl 1S 0.00000 0.00000 -0.00081 0.00000 0.00000 59 2S 0.00000 0.00000 0.00062 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00279 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00687 0.00000 0.00000 62 2PZ -0.00194 -0.00583 0.00000 0.00077 -0.01084 63 3S 0.00000 0.00000 -0.01795 0.00000 0.00000 64 3PX 0.00000 0.00000 -0.01107 0.00000 0.00000 65 3PY 0.00000 0.00000 -0.02773 0.00000 0.00000 66 3PZ 0.00771 0.02251 0.00000 -0.00342 0.04517 67 4S 0.00000 0.00000 0.02752 0.00000 0.00000 68 4PX 0.00000 0.00000 0.01234 0.00000 0.00000 69 4PY 0.00000 0.00000 0.03491 0.00000 0.00000 70 4PZ -0.00958 -0.01035 0.00000 0.00440 -0.06523 71 5XX 0.00000 0.00000 0.23939 0.00000 0.00000 72 5YY 0.00000 0.00000 0.18465 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.42718 0.00000 0.00000 74 5XY 0.00000 0.00000 0.25871 0.00000 0.00000 75 5XZ -0.39888 0.47785 0.00000 -0.40529 0.45585 76 5YZ -0.30145 0.11342 0.00000 -0.29175 0.17944 77 5 Cl 1S 0.00000 0.00000 0.00081 0.00000 0.00000 78 2S 0.00000 0.00000 -0.00062 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00279 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00687 0.00000 0.00000 81 2PZ -0.00194 0.00583 0.00000 -0.00077 -0.01084 82 3S 0.00000 0.00000 0.01795 0.00000 0.00000 83 3PX 0.00000 0.00000 -0.01107 0.00000 0.00000 84 3PY 0.00000 0.00000 -0.02773 0.00000 0.00000 85 3PZ 0.00771 -0.02251 0.00000 0.00342 0.04517 86 4S 0.00000 0.00000 -0.02752 0.00000 0.00000 87 4PX 0.00000 0.00000 0.01234 0.00000 0.00000 88 4PY 0.00000 0.00000 0.03491 0.00000 0.00000 89 4PZ -0.00958 0.01035 0.00000 -0.00440 -0.06523 90 5XX 0.00000 0.00000 -0.23939 0.00000 0.00000 91 5YY 0.00000 0.00000 -0.18465 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.42718 0.00000 0.00000 93 5XY 0.00000 0.00000 -0.25871 0.00000 0.00000 94 5XZ 0.39888 0.47785 0.00000 -0.40529 -0.45585 95 5YZ 0.30145 0.11342 0.00000 -0.29175 -0.17944 96 6 Cl 1S 0.00000 0.00000 -0.00081 0.00000 0.00000 97 2S 0.00000 0.00000 0.00062 0.00000 0.00000 98 2PX 0.00000 0.00000 -0.00279 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00687 0.00000 0.00000 100 2PZ 0.00194 0.00583 0.00000 0.00077 -0.01084 101 3S 0.00000 0.00000 -0.01795 0.00000 0.00000 102 3PX 0.00000 0.00000 0.01107 0.00000 0.00000 103 3PY 0.00000 0.00000 -0.02773 0.00000 0.00000 104 3PZ -0.00771 -0.02251 0.00000 -0.00342 0.04517 105 4S 0.00000 0.00000 0.02752 0.00000 0.00000 106 4PX 0.00000 0.00000 -0.01234 0.00000 0.00000 107 4PY 0.00000 0.00000 0.03491 0.00000 0.00000 108 4PZ 0.00958 0.01035 0.00000 0.00440 -0.06523 109 5XX 0.00000 0.00000 0.23939 0.00000 0.00000 110 5YY 0.00000 0.00000 0.18465 0.00000 0.00000 111 5ZZ 0.00000 0.00000 -0.42718 0.00000 0.00000 112 5XY 0.00000 0.00000 -0.25871 0.00000 0.00000 113 5XZ -0.39888 0.47785 0.00000 0.40529 -0.45585 114 5YZ 0.30145 -0.11342 0.00000 -0.29175 0.17944 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00448 116 2S 0.00000 0.00000 0.00000 0.00000 -0.02360 117 3S 0.00000 0.00000 0.00000 0.00000 0.01644 118 4S 0.00000 0.00000 0.00000 0.00000 0.07522 119 5S 0.00000 0.00000 0.00000 0.00000 -0.25584 120 6S 0.00000 0.00000 0.00000 0.00000 0.24223 121 7PX 0.00000 -0.01123 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00068 -0.00463 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.01264 124 8PX 0.00000 0.03680 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 -0.00220 0.01502 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04134 127 9PX 0.00000 -0.15590 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00717 -0.05412 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.16724 130 10PX 0.00000 0.29218 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 -0.00751 0.06150 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.00000 -0.26095 133 11XX 0.00000 0.00000 0.00000 0.00000 -0.00580 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00800 135 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.01703 136 11XY -0.00119 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.02001 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00162 0.00210 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00718 140 12YY 0.00000 0.00000 0.00000 0.00000 -0.07365 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.06572 142 12XY 0.00583 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 -0.12082 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 -0.00818 -0.01066 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00448 146 2S 0.00000 0.00000 0.00000 0.00000 0.02360 147 3S 0.00000 0.00000 0.00000 0.00000 -0.01644 148 4S 0.00000 0.00000 0.00000 0.00000 -0.07522 149 5S 0.00000 0.00000 0.00000 0.00000 0.25584 150 6S 0.00000 0.00000 0.00000 0.00000 -0.24223 151 7PX 0.00000 0.01123 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00068 0.00463 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.01264 154 8PX 0.00000 -0.03680 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 -0.00220 -0.01502 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04134 157 9PX 0.00000 0.15590 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00717 0.05412 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.16724 160 10PX 0.00000 -0.29218 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 -0.00751 -0.06150 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.00000 -0.26095 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00580 164 11YY 0.00000 0.00000 0.00000 0.00000 -0.00800 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.01703 166 11XY 0.00119 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.02001 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 -0.00162 0.00210 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 -0.00718 170 12YY 0.00000 0.00000 0.00000 0.00000 0.07365 171 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.06572 172 12XY -0.00583 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 -0.12082 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00818 -0.01066 0.00000 146 147 148 149 150 (B1G)--V (AG)--V (B1U)--V (B1G)--V (B2G)--V Eigenvalues -- 0.85876 0.89279 0.89309 0.93299 0.93360 1 1 Al 1S 0.00000 -0.02123 0.00000 0.00000 0.00000 2 2S 0.00000 0.06592 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.10185 0.00000 0.00000 0.00000 4 2PY -0.00258 0.00000 0.00000 0.02650 0.00000 5 2PZ 0.00000 0.00000 0.11449 0.00000 -0.03238 6 3S 0.00000 -0.55217 0.00000 0.00000 0.00000 7 3PX 0.00000 0.78779 0.00000 0.00000 0.00000 8 3PY 0.02642 0.00000 0.00000 -0.25048 0.00000 9 3PZ 0.00000 0.00000 -0.89378 0.00000 0.15929 10 4S 0.00000 -1.03337 0.00000 0.00000 0.00000 11 4PX 0.00000 0.44262 0.00000 0.00000 0.00000 12 4PY -0.24523 0.00000 0.00000 -0.86601 0.00000 13 4PZ 0.00000 0.00000 -0.23690 0.00000 0.31047 14 5XX 0.00000 -0.45112 0.00000 0.00000 0.00000 15 5YY 0.00000 0.22042 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.11794 0.00000 0.00000 0.00000 17 5XY -0.03829 0.00000 0.00000 0.20656 0.00000 18 5XZ 0.00000 0.00000 0.61963 0.00000 0.21978 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 -0.02123 0.00000 0.00000 0.00000 21 2S 0.00000 0.06592 0.00000 0.00000 0.00000 22 2PX 0.00000 0.10185 0.00000 0.00000 0.00000 23 2PY 0.00258 0.00000 0.00000 -0.02650 0.00000 24 2PZ 0.00000 0.00000 0.11449 0.00000 0.03238 25 3S 0.00000 -0.55217 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.78779 0.00000 0.00000 0.00000 27 3PY -0.02642 0.00000 0.00000 0.25048 0.00000 28 3PZ 0.00000 0.00000 -0.89378 0.00000 -0.15929 29 4S 0.00000 -1.03337 0.00000 0.00000 0.00000 30 4PX 0.00000 -0.44262 0.00000 0.00000 0.00000 31 4PY 0.24523 0.00000 0.00000 0.86601 0.00000 32 4PZ 0.00000 0.00000 -0.23690 0.00000 -0.31047 33 5XX 0.00000 -0.45112 0.00000 0.00000 0.00000 34 5YY 0.00000 0.22042 0.00000 0.00000 0.00000 35 5ZZ 0.00000 0.11794 0.00000 0.00000 0.00000 36 5XY -0.03829 0.00000 0.00000 0.20656 0.00000 37 5XZ 0.00000 0.00000 -0.61963 0.00000 0.21978 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S -0.00193 -0.00551 0.00000 -0.01642 0.00000 40 2S -0.00319 -0.00418 0.00000 -0.00137 0.00000 41 2PX -0.00125 -0.01631 0.00000 -0.03014 0.00000 42 2PY 0.01121 0.00058 0.00000 -0.01047 0.00000 43 2PZ 0.00000 0.00000 0.00826 0.00000 -0.02642 44 3S -0.05590 -0.14560 0.00000 -0.41243 0.00000 45 3PX 0.00664 0.07489 0.00000 0.13829 0.00000 46 3PY -0.04530 0.00440 0.00000 0.04850 0.00000 47 3PZ 0.00000 0.00000 -0.03576 0.00000 0.11811 48 4S 0.17859 0.33082 0.00000 0.93897 0.00000 49 4PX -0.03516 -0.20978 0.00000 -0.32473 0.00000 50 4PY 0.04043 -0.02492 0.00000 -0.11996 0.00000 51 4PZ 0.00000 0.00000 0.11979 0.00000 -0.24239 52 5XX -0.31285 0.20250 0.00000 0.31799 0.00000 53 5YY -0.14297 0.06180 0.00000 -0.35024 0.00000 54 5ZZ 0.44233 -0.30043 0.00000 -0.04073 0.00000 55 5XY 0.19582 -0.07786 0.00000 0.21349 0.00000 56 5XZ 0.00000 0.00000 -0.14004 0.00000 0.10955 57 5YZ 0.00000 0.00000 -0.18421 0.00000 0.47006 58 4 Cl 1S 0.00193 -0.00551 0.00000 0.01642 0.00000 59 2S 0.00319 -0.00418 0.00000 0.00137 0.00000 60 2PX 0.00125 -0.01631 0.00000 0.03014 0.00000 61 2PY 0.01121 -0.00058 0.00000 -0.01047 0.00000 62 2PZ 0.00000 0.00000 0.00826 0.00000 -0.02642 63 3S 0.05590 -0.14560 0.00000 0.41243 0.00000 64 3PX -0.00664 0.07489 0.00000 -0.13829 0.00000 65 3PY -0.04530 -0.00440 0.00000 0.04850 0.00000 66 3PZ 0.00000 0.00000 -0.03576 0.00000 0.11811 67 4S -0.17859 0.33082 0.00000 -0.93897 0.00000 68 4PX 0.03516 -0.20978 0.00000 0.32473 0.00000 69 4PY 0.04043 0.02492 0.00000 -0.11996 0.00000 70 4PZ 0.00000 0.00000 0.11979 0.00000 -0.24239 71 5XX 0.31285 0.20250 0.00000 -0.31799 0.00000 72 5YY 0.14297 0.06180 0.00000 0.35024 0.00000 73 5ZZ -0.44233 -0.30043 0.00000 0.04073 0.00000 74 5XY 0.19582 0.07786 0.00000 0.21349 0.00000 75 5XZ 0.00000 0.00000 -0.14004 0.00000 0.10955 76 5YZ 0.00000 0.00000 0.18421 0.00000 -0.47006 77 5 Cl 1S 0.00193 -0.00551 0.00000 0.01642 0.00000 78 2S 0.00319 -0.00418 0.00000 0.00137 0.00000 79 2PX -0.00125 0.01631 0.00000 -0.03014 0.00000 80 2PY -0.01121 0.00058 0.00000 0.01047 0.00000 81 2PZ 0.00000 0.00000 0.00826 0.00000 0.02642 82 3S 0.05590 -0.14560 0.00000 0.41243 0.00000 83 3PX 0.00664 -0.07489 0.00000 0.13829 0.00000 84 3PY 0.04530 0.00440 0.00000 -0.04850 0.00000 85 3PZ 0.00000 0.00000 -0.03576 0.00000 -0.11811 86 4S -0.17859 0.33082 0.00000 -0.93897 0.00000 87 4PX -0.03516 0.20978 0.00000 -0.32473 0.00000 88 4PY -0.04043 -0.02492 0.00000 0.11996 0.00000 89 4PZ 0.00000 0.00000 0.11979 0.00000 0.24239 90 5XX 0.31285 0.20250 0.00000 -0.31799 0.00000 91 5YY 0.14297 0.06180 0.00000 0.35024 0.00000 92 5ZZ -0.44233 -0.30043 0.00000 0.04073 0.00000 93 5XY 0.19582 0.07786 0.00000 0.21349 0.00000 94 5XZ 0.00000 0.00000 0.14004 0.00000 0.10955 95 5YZ 0.00000 0.00000 -0.18421 0.00000 -0.47006 96 6 Cl 1S -0.00193 -0.00551 0.00000 -0.01642 0.00000 97 2S -0.00319 -0.00418 0.00000 -0.00137 0.00000 98 2PX 0.00125 0.01631 0.00000 0.03014 0.00000 99 2PY -0.01121 -0.00058 0.00000 0.01047 0.00000 100 2PZ 0.00000 0.00000 0.00826 0.00000 0.02642 101 3S -0.05590 -0.14560 0.00000 -0.41243 0.00000 102 3PX -0.00664 -0.07489 0.00000 -0.13829 0.00000 103 3PY 0.04530 -0.00440 0.00000 -0.04850 0.00000 104 3PZ 0.00000 0.00000 -0.03576 0.00000 -0.11811 105 4S 0.17859 0.33082 0.00000 0.93897 0.00000 106 4PX 0.03516 0.20978 0.00000 0.32473 0.00000 107 4PY -0.04043 0.02492 0.00000 0.11996 0.00000 108 4PZ 0.00000 0.00000 0.11979 0.00000 0.24239 109 5XX -0.31285 0.20250 0.00000 0.31799 0.00000 110 5YY -0.14297 0.06180 0.00000 -0.35024 0.00000 111 5ZZ 0.44233 -0.30043 0.00000 -0.04073 0.00000 112 5XY 0.19582 -0.07786 0.00000 0.21349 0.00000 113 5XZ 0.00000 0.00000 0.14004 0.00000 0.10955 114 5YZ 0.00000 0.00000 0.18421 0.00000 0.47006 115 7 Br 1S 0.00000 0.00708 0.00424 0.00000 0.00000 116 2S 0.00000 -0.05424 -0.03949 0.00000 0.00000 117 3S 0.00000 0.08230 0.07229 0.00000 0.00000 118 4S 0.00000 0.09145 0.04421 0.00000 0.00000 119 5S 0.00000 -2.04848 -1.85334 0.00000 0.00000 120 6S 0.00000 4.62545 4.05993 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.01399 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.02255 0.02582 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 -0.04568 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 -0.07569 -0.08647 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.17146 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.42489 0.47370 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 -0.27859 131 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00000 -1.32878 -1.20928 0.00000 0.00000 133 11XX 0.00000 -0.01639 -0.08423 0.00000 0.00000 134 11YY 0.00000 0.02136 0.06953 0.00000 0.00000 135 11ZZ 0.00000 -0.11518 -0.08741 0.00000 0.00000 136 11XY -0.00489 0.00000 0.00000 -0.03597 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00952 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 -0.81998 -0.41964 0.00000 0.00000 140 12YY 0.00000 -1.07489 -1.32785 0.00000 0.00000 141 12ZZ 0.00000 -0.26036 -0.42241 0.00000 0.00000 142 12XY 0.02905 0.00000 0.00000 0.20863 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 -0.06197 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00708 -0.00424 0.00000 0.00000 146 2S 0.00000 -0.05424 0.03949 0.00000 0.00000 147 3S 0.00000 0.08230 -0.07229 0.00000 0.00000 148 4S 0.00000 0.09145 -0.04421 0.00000 0.00000 149 5S 0.00000 -2.04848 1.85334 0.00000 0.00000 150 6S 0.00000 4.62545 -4.05993 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 -0.01399 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 -0.02255 0.02582 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.04568 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.07569 -0.08647 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 -0.17146 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 -0.42489 0.47370 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.27859 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 1.32878 -1.20928 0.00000 0.00000 163 11XX 0.00000 -0.01639 0.08423 0.00000 0.00000 164 11YY 0.00000 0.02136 -0.06953 0.00000 0.00000 165 11ZZ 0.00000 -0.11518 0.08741 0.00000 0.00000 166 11XY -0.00489 0.00000 0.00000 -0.03597 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00952 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 -0.81998 0.41964 0.00000 0.00000 170 12YY 0.00000 -1.07489 1.32785 0.00000 0.00000 171 12ZZ 0.00000 -0.26036 0.42241 0.00000 0.00000 172 12XY 0.02905 0.00000 0.00000 0.20863 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 -0.06197 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 (B3U)--V (B1U)--V (B2U)--V (B3G)--V (AU)--V Eigenvalues -- 0.93802 0.93955 0.93985 0.97245 0.97332 1 1 Al 1S 0.00965 0.00000 0.00000 0.00000 0.00000 2 2S -0.11893 0.00000 0.00000 0.00000 0.00000 3 2PX 0.03049 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.04431 0.00000 0.00000 5 2PZ 0.00000 0.00610 0.00000 0.00000 0.00000 6 3S -0.22774 0.00000 0.00000 0.00000 0.00000 7 3PX -0.11872 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.33417 0.00000 0.00000 9 3PZ 0.00000 -0.20272 0.00000 0.00000 0.00000 10 4S 3.42275 0.00000 0.00000 0.00000 0.00000 11 4PX -1.14288 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.53260 0.00000 0.00000 13 4PZ 0.00000 0.16784 0.00000 0.00000 0.00000 14 5XX 0.26558 0.00000 0.00000 0.00000 0.00000 15 5YY -0.26884 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.30425 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.23877 0.00000 0.00000 18 5XZ 0.00000 0.47226 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.40005 0.39160 20 2 Al 1S -0.00965 0.00000 0.00000 0.00000 0.00000 21 2S 0.11893 0.00000 0.00000 0.00000 0.00000 22 2PX 0.03049 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.04431 0.00000 0.00000 24 2PZ 0.00000 0.00610 0.00000 0.00000 0.00000 25 3S 0.22774 0.00000 0.00000 0.00000 0.00000 26 3PX -0.11872 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.33417 0.00000 0.00000 28 3PZ 0.00000 -0.20272 0.00000 0.00000 0.00000 29 4S -3.42275 0.00000 0.00000 0.00000 0.00000 30 4PX -1.14288 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.53260 0.00000 0.00000 32 4PZ 0.00000 0.16784 0.00000 0.00000 0.00000 33 5XX -0.26558 0.00000 0.00000 0.00000 0.00000 34 5YY 0.26884 0.00000 0.00000 0.00000 0.00000 35 5ZZ -0.30425 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 -0.23877 0.00000 0.00000 37 5XZ 0.00000 -0.47226 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.40005 -0.39160 39 3 Cl 1S 0.01918 0.00000 -0.01183 0.00000 0.00000 40 2S 0.00851 0.00000 -0.00123 0.00000 0.00000 41 2PX 0.02377 0.00000 -0.02684 0.00000 0.00000 42 2PY 0.02962 0.00000 -0.00579 0.00000 0.00000 43 2PZ 0.00000 -0.02713 0.00000 -0.00517 -0.00577 44 3S 0.49886 0.00000 -0.29751 0.00000 0.00000 45 3PX -0.11320 0.00000 0.12374 0.00000 0.00000 46 3PY -0.14244 0.00000 0.02799 0.00000 0.00000 47 3PZ 0.00000 0.12103 0.00000 0.03131 0.03413 48 4S -1.16915 0.00000 0.67731 0.00000 0.00000 49 4PX 0.35876 0.00000 -0.29134 0.00000 0.00000 50 4PY 0.37097 0.00000 -0.08383 0.00000 0.00000 51 4PZ 0.00000 -0.21624 0.00000 -0.10388 -0.10859 52 5XX 0.29990 0.00000 0.35491 0.00000 0.00000 53 5YY -0.16276 0.00000 -0.29454 0.00000 0.00000 54 5ZZ -0.03818 0.00000 -0.11480 0.00000 0.00000 55 5XY 0.00961 0.00000 0.20690 0.00000 0.00000 56 5XZ 0.00000 0.12966 0.00000 0.27751 0.28441 57 5YZ 0.00000 0.41561 0.00000 0.38079 0.37498 58 4 Cl 1S 0.01918 0.00000 0.01183 0.00000 0.00000 59 2S 0.00851 0.00000 0.00123 0.00000 0.00000 60 2PX 0.02377 0.00000 0.02684 0.00000 0.00000 61 2PY -0.02962 0.00000 -0.00579 0.00000 0.00000 62 2PZ 0.00000 -0.02713 0.00000 0.00517 0.00577 63 3S 0.49886 0.00000 0.29751 0.00000 0.00000 64 3PX -0.11320 0.00000 -0.12374 0.00000 0.00000 65 3PY 0.14244 0.00000 0.02799 0.00000 0.00000 66 3PZ 0.00000 0.12103 0.00000 -0.03131 -0.03413 67 4S -1.16915 0.00000 -0.67731 0.00000 0.00000 68 4PX 0.35876 0.00000 0.29134 0.00000 0.00000 69 4PY -0.37097 0.00000 -0.08383 0.00000 0.00000 70 4PZ 0.00000 -0.21624 0.00000 0.10388 0.10859 71 5XX 0.29990 0.00000 -0.35491 0.00000 0.00000 72 5YY -0.16276 0.00000 0.29454 0.00000 0.00000 73 5ZZ -0.03818 0.00000 0.11480 0.00000 0.00000 74 5XY -0.00961 0.00000 0.20690 0.00000 0.00000 75 5XZ 0.00000 0.12966 0.00000 -0.27751 -0.28441 76 5YZ 0.00000 -0.41561 0.00000 0.38079 0.37498 77 5 Cl 1S -0.01918 0.00000 -0.01183 0.00000 0.00000 78 2S -0.00851 0.00000 -0.00123 0.00000 0.00000 79 2PX 0.02377 0.00000 0.02684 0.00000 0.00000 80 2PY -0.02962 0.00000 -0.00579 0.00000 0.00000 81 2PZ 0.00000 -0.02713 0.00000 -0.00517 0.00577 82 3S -0.49886 0.00000 -0.29751 0.00000 0.00000 83 3PX -0.11320 0.00000 -0.12374 0.00000 0.00000 84 3PY 0.14244 0.00000 0.02799 0.00000 0.00000 85 3PZ 0.00000 0.12103 0.00000 0.03131 -0.03413 86 4S 1.16915 0.00000 0.67731 0.00000 0.00000 87 4PX 0.35876 0.00000 0.29134 0.00000 0.00000 88 4PY -0.37097 0.00000 -0.08383 0.00000 0.00000 89 4PZ 0.00000 -0.21624 0.00000 -0.10388 0.10859 90 5XX -0.29990 0.00000 0.35491 0.00000 0.00000 91 5YY 0.16276 0.00000 -0.29454 0.00000 0.00000 92 5ZZ 0.03818 0.00000 -0.11480 0.00000 0.00000 93 5XY 0.00961 0.00000 -0.20690 0.00000 0.00000 94 5XZ 0.00000 -0.12966 0.00000 -0.27751 0.28441 95 5YZ 0.00000 0.41561 0.00000 0.38079 -0.37498 96 6 Cl 1S -0.01918 0.00000 0.01183 0.00000 0.00000 97 2S -0.00851 0.00000 0.00123 0.00000 0.00000 98 2PX 0.02377 0.00000 -0.02684 0.00000 0.00000 99 2PY 0.02962 0.00000 -0.00579 0.00000 0.00000 100 2PZ 0.00000 -0.02713 0.00000 0.00517 -0.00577 101 3S -0.49886 0.00000 0.29751 0.00000 0.00000 102 3PX -0.11320 0.00000 0.12374 0.00000 0.00000 103 3PY -0.14244 0.00000 0.02799 0.00000 0.00000 104 3PZ 0.00000 0.12103 0.00000 -0.03131 0.03413 105 4S 1.16915 0.00000 -0.67731 0.00000 0.00000 106 4PX 0.35876 0.00000 -0.29134 0.00000 0.00000 107 4PY 0.37097 0.00000 -0.08383 0.00000 0.00000 108 4PZ 0.00000 -0.21624 0.00000 0.10388 -0.10859 109 5XX -0.29990 0.00000 -0.35491 0.00000 0.00000 110 5YY 0.16276 0.00000 0.29454 0.00000 0.00000 111 5ZZ 0.03818 0.00000 0.11480 0.00000 0.00000 112 5XY -0.00961 0.00000 -0.20690 0.00000 0.00000 113 5XZ 0.00000 -0.12966 0.00000 0.27751 -0.28441 114 5YZ 0.00000 -0.41561 0.00000 0.38079 -0.37498 115 7 Br 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 116 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 117 3S 0.00000 0.00340 0.00000 0.00000 0.00000 118 4S 0.00000 -0.00876 0.00000 0.00000 0.00000 119 5S 0.00000 -0.51560 0.00000 0.00000 0.00000 120 6S 0.00000 1.08521 0.00000 0.00000 0.00000 121 7PX 0.03629 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 -0.01563 0.00208 0.00000 123 7PZ 0.00000 0.01180 0.00000 0.00000 0.00000 124 8PX -0.12015 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.05162 -0.00716 0.00000 126 8PZ 0.00000 -0.03967 0.00000 0.00000 0.00000 127 9PX 0.57539 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 -0.23219 0.04644 0.00000 129 9PZ 0.00000 0.22826 0.00000 0.00000 0.00000 130 10PX -1.53605 0.00000 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.49085 -0.10856 0.00000 132 10PZ 0.00000 -0.57638 0.00000 0.00000 0.00000 133 11XX 0.00000 -0.00362 0.00000 0.00000 0.00000 134 11YY 0.00000 0.03908 0.00000 0.00000 0.00000 135 11ZZ 0.00000 -0.03859 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.02840 137 11XZ -0.08180 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.04667 -0.02344 0.00000 139 12XX 0.00000 -0.17983 0.00000 0.00000 0.00000 140 12YY 0.00000 -0.45571 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00519 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 -0.14922 143 12XZ 0.51620 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 -0.25814 0.12484 0.00000 145 8 Br 1S 0.00000 0.00011 0.00000 0.00000 0.00000 146 2S 0.00000 0.00017 0.00000 0.00000 0.00000 147 3S 0.00000 -0.00340 0.00000 0.00000 0.00000 148 4S 0.00000 0.00876 0.00000 0.00000 0.00000 149 5S 0.00000 0.51560 0.00000 0.00000 0.00000 150 6S 0.00000 -1.08521 0.00000 0.00000 0.00000 151 7PX 0.03629 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 -0.01563 -0.00208 0.00000 153 7PZ 0.00000 0.01180 0.00000 0.00000 0.00000 154 8PX -0.12015 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.05162 0.00716 0.00000 156 8PZ 0.00000 -0.03967 0.00000 0.00000 0.00000 157 9PX 0.57539 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 -0.23219 -0.04644 0.00000 159 9PZ 0.00000 0.22826 0.00000 0.00000 0.00000 160 10PX -1.53605 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.49085 0.10856 0.00000 162 10PZ 0.00000 -0.57638 0.00000 0.00000 0.00000 163 11XX 0.00000 0.00362 0.00000 0.00000 0.00000 164 11YY 0.00000 -0.03908 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.03859 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 -0.02840 167 11XZ 0.08180 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 -0.04667 -0.02344 0.00000 169 12XX 0.00000 0.17983 0.00000 0.00000 0.00000 170 12YY 0.00000 0.45571 0.00000 0.00000 0.00000 171 12ZZ 0.00000 -0.00519 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.14922 173 12XZ -0.51620 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.25814 0.12484 0.00000 156 157 158 159 160 (B2G)--V (AG)--V (B3U)--V (AG)--V (B3U)--V Eigenvalues -- 0.98521 1.00836 1.05701 1.21729 1.22590 1 1 Al 1S 0.00000 0.00139 -0.00162 0.02267 -0.02248 2 2S 0.00000 0.01571 -0.13034 -0.05803 0.06279 3 2PX 0.00000 -0.04276 0.05917 -0.09939 0.08734 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.12939 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.14106 -0.71106 0.93932 -0.87399 7 3PX 0.00000 0.26421 -0.29130 0.79892 -0.65265 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.85208 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.13952 3.62772 0.30550 -0.79465 11 4PX 0.00000 0.40855 -1.97257 0.16700 0.09126 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.49797 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.27395 -0.14262 -0.40083 0.29196 15 5YY 0.00000 -0.20949 0.12502 0.32944 -0.37186 16 5ZZ 0.00000 -0.10661 0.25801 -0.54608 0.59066 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.76178 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00139 0.00162 0.02267 0.02248 21 2S 0.00000 0.01571 0.13034 -0.05803 -0.06279 22 2PX 0.00000 0.04276 0.05917 0.09939 0.08734 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.12939 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.14106 0.71106 0.93932 0.87399 26 3PX 0.00000 -0.26421 -0.29130 -0.79892 -0.65265 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.85208 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 -0.13952 -3.62772 0.30550 0.79465 30 4PX 0.00000 -0.40855 -1.97257 -0.16700 0.09126 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.49797 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.27395 0.14262 -0.40083 -0.29196 34 5YY 0.00000 -0.20949 -0.12502 0.32944 0.37186 35 5ZZ 0.00000 -0.10661 -0.25801 -0.54608 -0.59066 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.76178 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00445 0.00585 0.00991 -0.00956 40 2S 0.00000 -0.00079 0.00984 0.02679 -0.03015 41 2PX 0.00000 -0.01571 0.03761 -0.00297 0.00340 42 2PY 0.00000 0.02157 -0.01377 -0.00268 0.00742 43 2PZ 0.00780 0.00000 0.00000 0.00000 0.00000 44 3S 0.00000 0.11059 0.17306 0.32721 -0.32667 45 3PX 0.00000 0.07798 -0.18591 -0.00771 0.00799 46 3PY 0.00000 -0.10222 0.06169 -0.02006 -0.00029 47 3PZ -0.03754 0.00000 0.00000 0.00000 0.00000 48 4S 0.00000 -0.23253 -0.51242 -0.90371 0.94984 49 4PX 0.00000 -0.20806 0.58497 0.24451 -0.29149 50 4PY 0.00000 0.24278 -0.08780 0.49392 -0.47294 51 4PZ 0.15461 0.00000 0.00000 0.00000 0.00000 52 5XX 0.00000 0.36204 -0.24919 0.04649 -0.03556 53 5YY 0.00000 -0.38313 0.35314 -0.25382 0.24257 54 5ZZ 0.00000 0.03597 -0.06673 0.26709 -0.27082 55 5XY 0.00000 0.20583 -0.21530 -0.37323 0.37965 56 5XZ -0.09259 0.00000 0.00000 0.00000 0.00000 57 5YZ -0.02711 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00445 0.00585 0.00991 -0.00956 59 2S 0.00000 -0.00079 0.00984 0.02679 -0.03015 60 2PX 0.00000 -0.01571 0.03761 -0.00297 0.00340 61 2PY 0.00000 -0.02157 0.01377 0.00268 -0.00742 62 2PZ 0.00780 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.11059 0.17306 0.32721 -0.32667 64 3PX 0.00000 0.07798 -0.18591 -0.00771 0.00799 65 3PY 0.00000 0.10222 -0.06169 0.02006 0.00029 66 3PZ -0.03754 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 -0.23253 -0.51242 -0.90371 0.94984 68 4PX 0.00000 -0.20806 0.58497 0.24451 -0.29149 69 4PY 0.00000 -0.24278 0.08780 -0.49392 0.47294 70 4PZ 0.15461 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 0.36204 -0.24919 0.04649 -0.03556 72 5YY 0.00000 -0.38313 0.35314 -0.25382 0.24257 73 5ZZ 0.00000 0.03597 -0.06673 0.26709 -0.27082 74 5XY 0.00000 -0.20583 0.21530 0.37323 -0.37965 75 5XZ -0.09259 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.02711 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00445 -0.00585 0.00991 0.00956 78 2S 0.00000 -0.00079 -0.00984 0.02679 0.03015 79 2PX 0.00000 0.01571 0.03761 0.00297 0.00340 80 2PY 0.00000 0.02157 0.01377 -0.00268 -0.00742 81 2PZ -0.00780 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.11059 -0.17306 0.32721 0.32667 83 3PX 0.00000 -0.07798 -0.18591 0.00771 0.00799 84 3PY 0.00000 -0.10222 -0.06169 -0.02006 0.00029 85 3PZ 0.03754 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 -0.23253 0.51242 -0.90371 -0.94984 87 4PX 0.00000 0.20806 0.58497 -0.24451 -0.29149 88 4PY 0.00000 0.24278 0.08780 0.49392 0.47294 89 4PZ -0.15461 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.36204 0.24919 0.04649 0.03556 91 5YY 0.00000 -0.38313 -0.35314 -0.25382 -0.24257 92 5ZZ 0.00000 0.03597 0.06673 0.26709 0.27082 93 5XY 0.00000 -0.20583 -0.21530 0.37323 0.37965 94 5XZ -0.09259 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.02711 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00445 -0.00585 0.00991 0.00956 97 2S 0.00000 -0.00079 -0.00984 0.02679 0.03015 98 2PX 0.00000 0.01571 0.03761 0.00297 0.00340 99 2PY 0.00000 -0.02157 -0.01377 0.00268 0.00742 100 2PZ -0.00780 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.11059 -0.17306 0.32721 0.32667 102 3PX 0.00000 -0.07798 -0.18591 0.00771 0.00799 103 3PY 0.00000 0.10222 0.06169 0.02006 -0.00029 104 3PZ 0.03754 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 -0.23253 0.51242 -0.90371 -0.94984 106 4PX 0.00000 0.20806 0.58497 -0.24451 -0.29149 107 4PY 0.00000 -0.24278 -0.08780 -0.49392 -0.47294 108 4PZ -0.15461 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.36204 0.24919 0.04649 0.03556 110 5YY 0.00000 -0.38313 -0.35314 -0.25382 -0.24257 111 5ZZ 0.00000 0.03597 0.06673 0.26709 0.27082 112 5XY 0.00000 0.20583 0.21530 -0.37323 -0.37965 113 5XZ -0.09259 0.00000 0.00000 0.00000 0.00000 114 5YZ -0.02711 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00372 0.00000 -0.00358 0.00000 116 2S 0.00000 -0.02565 0.00000 0.01810 0.00000 117 3S 0.00000 0.03240 0.00000 -0.00819 0.00000 118 4S 0.00000 0.05908 0.00000 -0.07385 0.00000 119 5S 0.00000 -0.52780 0.00000 -0.45314 0.00000 120 6S 0.00000 1.14526 0.00000 1.27005 0.00000 121 7PX -0.01982 0.00000 0.03298 0.00000 -0.00569 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00731 0.00000 -0.00050 0.00000 124 8PX 0.06711 0.00000 -0.10921 0.00000 0.01807 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 -0.02398 0.00000 0.00061 0.00000 127 9PX -0.41997 0.00000 0.51474 0.00000 -0.03070 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.09976 0.00000 0.06906 0.00000 130 10PX 1.31465 0.00000 -1.41281 0.00000 -0.02935 131 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00000 -0.27356 0.00000 -0.39077 0.00000 133 11XX 0.00000 -0.01933 0.00000 -0.00196 0.00000 134 11YY 0.00000 -0.02002 0.00000 0.02939 0.00000 135 11ZZ 0.00000 -0.00415 0.00000 -0.01913 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.13556 0.00000 -0.05360 0.00000 -0.03431 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 -0.12048 0.00000 -0.25422 0.00000 140 12YY 0.00000 -0.11479 0.00000 -0.45801 0.00000 141 12ZZ 0.00000 -0.18554 0.00000 -0.13461 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ -0.84060 0.00000 0.34385 0.00000 0.22676 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00372 0.00000 -0.00358 0.00000 146 2S 0.00000 -0.02565 0.00000 0.01810 0.00000 147 3S 0.00000 0.03240 0.00000 -0.00819 0.00000 148 4S 0.00000 0.05908 0.00000 -0.07385 0.00000 149 5S 0.00000 -0.52780 0.00000 -0.45314 0.00000 150 6S 0.00000 1.14526 0.00000 1.27005 0.00000 151 7PX 0.01982 0.00000 0.03298 0.00000 -0.00569 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 -0.00731 0.00000 0.00050 0.00000 154 8PX -0.06711 0.00000 -0.10921 0.00000 0.01807 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.02398 0.00000 -0.00061 0.00000 157 9PX 0.41997 0.00000 0.51474 0.00000 -0.03070 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 -0.09976 0.00000 -0.06906 0.00000 160 10PX -1.31465 0.00000 -1.41281 0.00000 -0.02935 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.27356 0.00000 0.39077 0.00000 163 11XX 0.00000 -0.01933 0.00000 -0.00196 0.00000 164 11YY 0.00000 -0.02002 0.00000 0.02939 0.00000 165 11ZZ 0.00000 -0.00415 0.00000 -0.01913 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.13556 0.00000 0.05360 0.00000 0.03431 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 -0.12048 0.00000 -0.25422 0.00000 170 12YY 0.00000 -0.11479 0.00000 -0.45801 0.00000 171 12ZZ 0.00000 -0.18554 0.00000 -0.13461 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ -0.84060 0.00000 -0.34385 0.00000 -0.22676 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 (B1G)--V (B2U)--V (B1U)--V (AG)--V (B3U)--V Eigenvalues -- 1.28083 1.28183 1.60225 1.70880 2.03356 1 1 Al 1S 0.00000 0.00000 0.00000 0.00783 0.09855 2 2S 0.00000 0.00000 0.00000 -0.03176 -0.40193 3 2PX 0.00000 0.00000 0.00000 0.01288 0.01213 4 2PY 0.12620 -0.12191 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.02783 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.46153 5.46720 7 3PX 0.00000 0.00000 0.00000 0.16651 -0.04651 8 3PY -0.94118 0.91464 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.05041 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 -1.35520 -0.75844 11 4PX 0.00000 0.00000 0.00000 0.47264 0.07711 12 4PY -0.51953 0.24881 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.40832 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 -0.23851 -2.20713 15 5YY 0.00000 0.00000 0.00000 -0.33621 -2.32429 16 5ZZ 0.00000 0.00000 0.00000 -0.14971 -2.24583 17 5XY -0.55075 0.57136 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.07031 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 0.00000 0.00783 -0.09855 21 2S 0.00000 0.00000 0.00000 -0.03176 0.40193 22 2PX 0.00000 0.00000 0.00000 -0.01288 0.01213 23 2PY -0.12620 -0.12191 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.02783 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 0.46153 -5.46720 26 3PX 0.00000 0.00000 0.00000 -0.16651 -0.04651 27 3PY 0.94118 0.91464 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.05041 0.00000 0.00000 29 4S 0.00000 0.00000 0.00000 -1.35520 0.75844 30 4PX 0.00000 0.00000 0.00000 -0.47264 0.07711 31 4PY 0.51953 0.24881 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.40832 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.23851 2.20713 34 5YY 0.00000 0.00000 0.00000 -0.33621 2.32429 35 5ZZ 0.00000 0.00000 0.00000 -0.14971 2.24583 36 5XY -0.55075 -0.57136 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.07031 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S -0.00951 0.00681 0.00000 -0.00201 0.00244 40 2S -0.03833 0.03635 0.00000 -0.01677 -0.02846 41 2PX 0.00763 -0.00549 0.00000 0.00347 0.01426 42 2PY 0.02165 -0.02333 0.00000 0.01346 0.02222 43 2PZ 0.00000 0.00000 0.00299 0.00000 0.00000 44 3S -0.34768 0.27175 0.00000 -0.09488 -0.00142 45 3PX -0.01150 0.00492 0.00000 -0.00634 -0.05318 46 3PY -0.05680 0.06475 0.00000 -0.05369 -0.08317 47 3PZ 0.00000 0.00000 -0.01438 0.00000 0.00000 48 4S 1.11347 -0.90628 0.00000 0.39748 0.07734 49 4PX -0.33316 0.31145 0.00000 -0.16361 -0.00091 50 4PY -0.44807 0.42219 0.00000 -0.04084 0.00330 51 4PZ 0.00000 0.00000 0.08096 0.00000 0.00000 52 5XX -0.11464 0.11848 0.00000 0.01712 -0.02804 53 5YY 0.30292 -0.31928 0.00000 0.00606 0.07438 54 5ZZ -0.26051 0.26528 0.00000 -0.05151 -0.08686 55 5XY 0.38063 -0.37068 0.00000 0.05399 0.11713 56 5XZ 0.00000 0.00000 0.02592 0.00000 0.00000 57 5YZ 0.00000 0.00000 -0.02327 0.00000 0.00000 58 4 Cl 1S 0.00951 -0.00681 0.00000 -0.00201 0.00244 59 2S 0.03833 -0.03635 0.00000 -0.01677 -0.02846 60 2PX -0.00763 0.00549 0.00000 0.00347 0.01426 61 2PY 0.02165 -0.02333 0.00000 -0.01346 -0.02222 62 2PZ 0.00000 0.00000 0.00299 0.00000 0.00000 63 3S 0.34768 -0.27175 0.00000 -0.09488 -0.00142 64 3PX 0.01150 -0.00492 0.00000 -0.00634 -0.05318 65 3PY -0.05680 0.06475 0.00000 0.05369 0.08317 66 3PZ 0.00000 0.00000 -0.01438 0.00000 0.00000 67 4S -1.11347 0.90628 0.00000 0.39748 0.07734 68 4PX 0.33316 -0.31145 0.00000 -0.16361 -0.00091 69 4PY -0.44807 0.42219 0.00000 0.04084 -0.00330 70 4PZ 0.00000 0.00000 0.08096 0.00000 0.00000 71 5XX 0.11464 -0.11848 0.00000 0.01712 -0.02804 72 5YY -0.30292 0.31928 0.00000 0.00606 0.07438 73 5ZZ 0.26051 -0.26528 0.00000 -0.05151 -0.08686 74 5XY 0.38063 -0.37068 0.00000 -0.05399 -0.11713 75 5XZ 0.00000 0.00000 0.02592 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.02327 0.00000 0.00000 77 5 Cl 1S 0.00951 0.00681 0.00000 -0.00201 -0.00244 78 2S 0.03833 0.03635 0.00000 -0.01677 0.02846 79 2PX 0.00763 0.00549 0.00000 -0.00347 0.01426 80 2PY -0.02165 -0.02333 0.00000 0.01346 -0.02222 81 2PZ 0.00000 0.00000 0.00299 0.00000 0.00000 82 3S 0.34768 0.27175 0.00000 -0.09488 0.00142 83 3PX -0.01150 -0.00492 0.00000 0.00634 -0.05318 84 3PY 0.05680 0.06475 0.00000 -0.05369 0.08317 85 3PZ 0.00000 0.00000 -0.01438 0.00000 0.00000 86 4S -1.11347 -0.90628 0.00000 0.39748 -0.07734 87 4PX -0.33316 -0.31145 0.00000 0.16361 -0.00091 88 4PY 0.44807 0.42219 0.00000 -0.04084 -0.00330 89 4PZ 0.00000 0.00000 0.08096 0.00000 0.00000 90 5XX 0.11464 0.11848 0.00000 0.01712 0.02804 91 5YY -0.30292 -0.31928 0.00000 0.00606 -0.07438 92 5ZZ 0.26051 0.26528 0.00000 -0.05151 0.08686 93 5XY 0.38063 0.37068 0.00000 -0.05399 0.11713 94 5XZ 0.00000 0.00000 -0.02592 0.00000 0.00000 95 5YZ 0.00000 0.00000 -0.02327 0.00000 0.00000 96 6 Cl 1S -0.00951 -0.00681 0.00000 -0.00201 -0.00244 97 2S -0.03833 -0.03635 0.00000 -0.01677 0.02846 98 2PX -0.00763 -0.00549 0.00000 -0.00347 0.01426 99 2PY -0.02165 -0.02333 0.00000 -0.01346 0.02222 100 2PZ 0.00000 0.00000 0.00299 0.00000 0.00000 101 3S -0.34768 -0.27175 0.00000 -0.09488 0.00142 102 3PX 0.01150 0.00492 0.00000 0.00634 -0.05318 103 3PY 0.05680 0.06475 0.00000 0.05369 -0.08317 104 3PZ 0.00000 0.00000 -0.01438 0.00000 0.00000 105 4S 1.11347 0.90628 0.00000 0.39748 -0.07734 106 4PX 0.33316 0.31145 0.00000 0.16361 -0.00091 107 4PY 0.44807 0.42219 0.00000 0.04084 0.00330 108 4PZ 0.00000 0.00000 0.08096 0.00000 0.00000 109 5XX -0.11464 -0.11848 0.00000 0.01712 0.02804 110 5YY 0.30292 0.31928 0.00000 0.00606 -0.07438 111 5ZZ -0.26051 -0.26528 0.00000 -0.05151 0.08686 112 5XY 0.38063 0.37068 0.00000 0.05399 -0.11713 113 5XZ 0.00000 0.00000 -0.02592 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.02327 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 -0.04536 -0.04467 0.00000 116 2S 0.00000 0.00000 0.22414 0.22443 0.00000 117 3S 0.00000 0.00000 -0.09121 -0.09783 0.00000 118 4S 0.00000 0.00000 -0.95369 -0.96092 0.00000 119 5S 0.00000 0.00000 -0.93364 -1.72751 0.00000 120 6S 0.00000 0.00000 5.85524 7.88483 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00289 122 7PY 0.00000 -0.00013 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00996 0.01469 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 -0.00850 125 8PY 0.00000 0.00037 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 -0.03325 -0.04901 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 -0.04672 128 9PY 0.00000 0.00519 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.15622 0.24604 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 0.08773 131 10PY 0.00000 -0.10424 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00000 -0.29326 -0.72537 0.00000 133 11XX 0.00000 0.00000 0.02109 0.02478 0.00000 134 11YY 0.00000 0.00000 0.03789 0.03578 0.00000 135 11ZZ 0.00000 0.00000 0.01336 0.02938 0.00000 136 11XY -0.00941 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.02299 138 11YZ 0.00000 0.00070 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 -2.04582 -2.35843 0.00000 140 12YY 0.00000 0.00000 -2.13703 -2.43108 0.00000 141 12ZZ 0.00000 0.00000 -2.00937 -2.36934 0.00000 142 12XY 0.06942 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 -0.15051 144 12YZ 0.00000 0.01176 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.04536 -0.04467 0.00000 146 2S 0.00000 0.00000 -0.22414 0.22443 0.00000 147 3S 0.00000 0.00000 0.09121 -0.09783 0.00000 148 4S 0.00000 0.00000 0.95369 -0.96092 0.00000 149 5S 0.00000 0.00000 0.93364 -1.72751 0.00000 150 6S 0.00000 0.00000 -5.85524 7.88483 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00289 152 7PY 0.00000 -0.00013 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00996 -0.01469 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 -0.00850 155 8PY 0.00000 0.00037 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 -0.03325 0.04901 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 -0.04672 158 9PY 0.00000 0.00519 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.15622 -0.24604 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.08773 161 10PY 0.00000 -0.10424 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00000 -0.29326 0.72537 0.00000 163 11XX 0.00000 0.00000 -0.02109 0.02478 0.00000 164 11YY 0.00000 0.00000 -0.03789 0.03578 0.00000 165 11ZZ 0.00000 0.00000 -0.01336 0.02938 0.00000 166 11XY -0.00941 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 -0.02299 168 11YZ 0.00000 -0.00070 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 2.04582 -2.35843 0.00000 170 12YY 0.00000 0.00000 2.13703 -2.43108 0.00000 171 12ZZ 0.00000 0.00000 2.00937 -2.36934 0.00000 172 12XY 0.06942 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.15051 174 12YZ 0.00000 -0.01176 0.00000 0.00000 0.00000 166 167 168 169 170 (AG)--V (B2U)--V (AG)--V (B3U)--V (B1G)--V Eigenvalues -- 2.06485 4.24641 4.26468 4.27890 4.28394 1 1 Al 1S 0.09701 0.00000 -0.00357 -0.00352 0.00000 2 2S -0.39833 0.00000 0.01523 0.03285 0.00000 3 2PX -0.00449 0.00000 -0.00531 -0.00793 0.00000 4 2PY 0.00000 -0.00750 0.00000 0.00000 -0.00736 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 5.45287 0.00000 -0.23755 -0.16895 0.00000 7 3PX 0.01580 0.00000 -0.03701 -0.03901 0.00000 8 3PY 0.00000 -0.07399 0.00000 0.00000 -0.07949 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.52082 0.00000 -0.38962 -0.80752 0.00000 11 4PX -0.04155 0.00000 -0.03457 0.17283 0.00000 12 4PY 0.00000 -0.19252 0.00000 0.00000 -0.41767 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -2.31852 0.00000 0.06874 0.07115 0.00000 15 5YY -2.30990 0.00000 0.08218 0.09335 0.00000 16 5ZZ -2.19735 0.00000 0.07582 0.08344 0.00000 17 5XY 0.00000 0.00694 0.00000 0.00000 -0.00688 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 Al 1S 0.09701 0.00000 -0.00357 0.00352 0.00000 21 2S -0.39833 0.00000 0.01523 -0.03285 0.00000 22 2PX 0.00449 0.00000 0.00531 -0.00793 0.00000 23 2PY 0.00000 -0.00750 0.00000 0.00000 0.00736 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 5.45287 0.00000 -0.23755 0.16895 0.00000 26 3PX -0.01580 0.00000 0.03701 -0.03901 0.00000 27 3PY 0.00000 -0.07399 0.00000 0.00000 0.07949 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S -0.52082 0.00000 -0.38962 0.80752 0.00000 30 4PX 0.04155 0.00000 0.03457 0.17283 0.00000 31 4PY 0.00000 -0.19252 0.00000 0.00000 0.41767 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX -2.31852 0.00000 0.06874 -0.07115 0.00000 34 5YY -2.30990 0.00000 0.08218 -0.09335 0.00000 35 5ZZ -2.19735 0.00000 0.07582 -0.08344 0.00000 36 5XY 0.00000 -0.00694 0.00000 0.00000 -0.00688 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00160 0.08436 0.08398 0.08365 0.08324 40 2S -0.02653 -0.41056 -0.41376 -0.41584 -0.41627 41 2PX 0.01202 -0.00404 -0.00248 -0.00389 -0.00389 42 2PY 0.02140 -0.00224 -0.00416 -0.00430 -0.00236 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S -0.02201 2.70956 2.69666 2.68596 2.67500 45 3PX -0.04315 0.02225 0.01397 0.02197 0.02304 46 3PY -0.07850 0.01282 0.02539 0.02614 0.01432 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 0.07116 0.25986 0.32450 0.38350 0.42427 49 4PX -0.00196 -0.08000 -0.05671 -0.09540 -0.10542 50 4PY 0.00200 -0.05255 -0.11687 -0.12393 -0.07317 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX -0.02477 -1.23393 -1.24951 -1.25233 -1.24488 53 5YY 0.08096 -1.23804 -1.23474 -1.24119 -1.24867 54 5ZZ -0.08852 -1.24484 -1.25039 -1.25210 -1.25446 55 5XY 0.11137 0.01002 0.00703 0.00806 0.01346 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00160 -0.08436 0.08398 0.08365 -0.08324 59 2S -0.02653 0.41056 -0.41376 -0.41584 0.41627 60 2PX 0.01202 0.00404 -0.00248 -0.00389 0.00389 61 2PY -0.02140 -0.00224 0.00416 0.00430 -0.00236 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.02201 -2.70956 2.69666 2.68596 -2.67500 64 3PX -0.04315 -0.02225 0.01397 0.02197 -0.02304 65 3PY 0.07850 0.01282 -0.02539 -0.02614 0.01432 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.07116 -0.25986 0.32450 0.38350 -0.42427 68 4PX -0.00196 0.08000 -0.05671 -0.09540 0.10542 69 4PY -0.00200 -0.05255 0.11687 0.12393 -0.07317 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XX -0.02477 1.23393 -1.24951 -1.25233 1.24488 72 5YY 0.08096 1.23804 -1.23474 -1.24119 1.24867 73 5ZZ -0.08852 1.24484 -1.25039 -1.25210 1.25446 74 5XY -0.11137 0.01002 -0.00703 -0.00806 0.01346 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00160 0.08436 0.08398 -0.08365 -0.08324 78 2S -0.02653 -0.41056 -0.41376 0.41584 0.41627 79 2PX -0.01202 0.00404 0.00248 -0.00389 -0.00389 80 2PY 0.02140 -0.00224 -0.00416 0.00430 0.00236 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.02201 2.70956 2.69666 -2.68596 -2.67500 83 3PX 0.04315 -0.02225 -0.01397 0.02197 0.02304 84 3PY -0.07850 0.01282 0.02539 -0.02614 -0.01432 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.07116 0.25986 0.32450 -0.38350 -0.42427 87 4PX 0.00196 0.08000 0.05671 -0.09540 -0.10542 88 4PY 0.00200 -0.05255 -0.11687 0.12393 0.07317 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX -0.02477 -1.23393 -1.24951 1.25233 1.24488 91 5YY 0.08096 -1.23804 -1.23474 1.24119 1.24867 92 5ZZ -0.08852 -1.24484 -1.25039 1.25210 1.25446 93 5XY -0.11137 -0.01002 -0.00703 0.00806 0.01346 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00160 -0.08436 0.08398 -0.08365 0.08324 97 2S -0.02653 0.41056 -0.41376 0.41584 -0.41627 98 2PX -0.01202 -0.00404 0.00248 -0.00389 0.00389 99 2PY -0.02140 -0.00224 0.00416 -0.00430 0.00236 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S -0.02201 -2.70956 2.69666 -2.68596 2.67500 102 3PX 0.04315 0.02225 -0.01397 0.02197 -0.02304 103 3PY 0.07850 0.01282 -0.02539 0.02614 -0.01432 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.07116 -0.25986 0.32450 -0.38350 0.42427 106 4PX 0.00196 -0.08000 0.05671 -0.09540 0.10542 107 4PY -0.00200 -0.05255 0.11687 -0.12393 0.07317 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX -0.02477 1.23393 -1.24951 1.25233 -1.24488 110 5YY 0.08096 1.23804 -1.23474 1.24119 -1.24867 111 5ZZ -0.08852 1.24484 -1.25039 1.25210 -1.25446 112 5XY 0.11137 -0.01002 0.00703 -0.00806 0.01346 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00550 0.00000 -0.00027 0.00000 0.00000 116 2S -0.02250 0.00000 0.00212 0.00000 0.00000 117 3S -0.00438 0.00000 -0.00272 0.00000 0.00000 118 4S 0.12639 0.00000 -0.00828 0.00000 0.00000 119 5S -0.08488 0.00000 -0.20265 0.00000 0.00000 120 6S -0.51323 0.00000 0.54757 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 -0.00267 0.00000 122 7PY 0.00000 -0.00125 0.00000 0.00000 0.00000 123 7PZ -0.00685 0.00000 -0.00042 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00908 0.00000 125 8PY 0.00000 0.00429 0.00000 0.00000 0.00000 126 8PZ 0.02147 0.00000 0.00132 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 -0.05392 0.00000 128 9PY 0.00000 -0.02670 0.00000 0.00000 0.00000 129 9PZ -0.00099 0.00000 -0.00009 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.22699 0.00000 131 10PY 0.00000 0.09576 0.00000 0.00000 0.00000 132 10PZ -0.00065 0.00000 -0.06426 0.00000 0.00000 133 11XX 0.00381 0.00000 -0.00048 0.00000 0.00000 134 11YY 0.01946 0.00000 0.00304 0.00000 0.00000 135 11ZZ -0.00710 0.00000 0.00176 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 -0.00544 137 11XZ 0.00000 0.00000 0.00000 0.00315 0.00000 138 11YZ 0.00000 0.00380 0.00000 0.00000 0.00000 139 12XX 0.24181 0.00000 -0.07732 0.00000 0.00000 140 12YY 0.13338 0.00000 -0.10303 0.00000 0.00000 141 12ZZ 0.30578 0.00000 -0.09270 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.04048 143 12XZ 0.00000 0.00000 0.00000 -0.02842 0.00000 144 12YZ 0.00000 -0.02692 0.00000 0.00000 0.00000 145 8 Br 1S 0.00550 0.00000 -0.00027 0.00000 0.00000 146 2S -0.02250 0.00000 0.00212 0.00000 0.00000 147 3S -0.00438 0.00000 -0.00272 0.00000 0.00000 148 4S 0.12639 0.00000 -0.00828 0.00000 0.00000 149 5S -0.08488 0.00000 -0.20265 0.00000 0.00000 150 6S -0.51323 0.00000 0.54757 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 -0.00267 0.00000 152 7PY 0.00000 -0.00125 0.00000 0.00000 0.00000 153 7PZ 0.00685 0.00000 0.00042 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00908 0.00000 155 8PY 0.00000 0.00429 0.00000 0.00000 0.00000 156 8PZ -0.02147 0.00000 -0.00132 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 -0.05392 0.00000 158 9PY 0.00000 -0.02670 0.00000 0.00000 0.00000 159 9PZ 0.00099 0.00000 0.00009 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.22699 0.00000 161 10PY 0.00000 0.09576 0.00000 0.00000 0.00000 162 10PZ 0.00065 0.00000 0.06426 0.00000 0.00000 163 11XX 0.00381 0.00000 -0.00048 0.00000 0.00000 164 11YY 0.01946 0.00000 0.00304 0.00000 0.00000 165 11ZZ -0.00710 0.00000 0.00176 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 -0.00544 167 11XZ 0.00000 0.00000 0.00000 -0.00315 0.00000 168 11YZ 0.00000 -0.00380 0.00000 0.00000 0.00000 169 12XX 0.24181 0.00000 -0.07732 0.00000 0.00000 170 12YY 0.13338 0.00000 -0.10303 0.00000 0.00000 171 12ZZ 0.30578 0.00000 -0.09270 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.04048 173 12XZ 0.00000 0.00000 0.00000 0.02842 0.00000 174 12YZ 0.00000 0.02692 0.00000 0.00000 0.00000 171 172 173 174 (B1U)--V (AG)--V (B1U)--V (AG)--V Eigenvalues -- 8.67056 8.79184 75.54742 77.79168 1 1 Al 1S 0.00000 -0.00083 0.00000 -0.00039 2 2S 0.00000 0.00331 0.00000 0.00028 3 2PX 0.00000 0.00515 0.00000 0.00596 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.01041 0.00000 -0.01324 0.00000 6 3S 0.00000 -0.06819 0.00000 -0.04346 7 3PX 0.00000 0.05054 0.00000 0.06547 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00175 0.00000 0.00557 0.00000 10 4S 0.00000 -0.53845 0.00000 -0.80409 11 4PX 0.00000 0.20822 0.00000 0.30915 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.19661 0.00000 -0.29879 0.00000 14 5XX 0.00000 0.03065 0.00000 0.02824 15 5YY 0.00000 0.00232 0.00000 -0.01414 16 5ZZ 0.00000 0.04773 0.00000 0.05139 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.02853 0.00000 -0.04276 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 -0.00083 0.00000 -0.00039 21 2S 0.00000 0.00331 0.00000 0.00028 22 2PX 0.00000 -0.00515 0.00000 -0.00596 23 2PY 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.01041 0.00000 -0.01324 0.00000 25 3S 0.00000 -0.06819 0.00000 -0.04346 26 3PX 0.00000 -0.05054 0.00000 -0.06547 27 3PY 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00175 0.00000 0.00557 0.00000 29 4S 0.00000 -0.53845 0.00000 -0.80409 30 4PX 0.00000 -0.20822 0.00000 -0.30915 31 4PY 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.19661 0.00000 -0.29879 0.00000 33 5XX 0.00000 0.03065 0.00000 0.02824 34 5YY 0.00000 0.00232 0.00000 -0.01414 35 5ZZ 0.00000 0.04773 0.00000 0.05139 36 5XY 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.02853 0.00000 0.04276 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 -0.00036 0.00000 -0.00071 40 2S 0.00000 -0.00607 0.00000 -0.00757 41 2PX 0.00000 -0.00021 0.00000 -0.00038 42 2PY 0.00000 0.00253 0.00000 0.00341 43 2PZ 0.00154 0.00000 0.00229 0.00000 44 3S 0.00000 -0.01845 0.00000 -0.03298 45 3PX 0.00000 0.00253 0.00000 0.00354 46 3PY 0.00000 -0.01172 0.00000 -0.01642 47 3PZ -0.00756 0.00000 -0.01125 0.00000 48 4S 0.00000 0.13941 0.00000 0.20031 49 4PX 0.00000 -0.06144 0.00000 -0.08720 50 4PY 0.00000 -0.01294 0.00000 -0.01852 51 4PZ 0.03795 0.00000 0.05567 0.00000 52 5XX 0.00000 -0.00289 0.00000 -0.00183 53 5YY 0.00000 -0.00857 0.00000 -0.00808 54 5ZZ 0.00000 -0.01176 0.00000 -0.01288 55 5XY 0.00000 0.00454 0.00000 0.00577 56 5XZ 0.00384 0.00000 0.00517 0.00000 57 5YZ -0.00388 0.00000 -0.00462 0.00000 58 4 Cl 1S 0.00000 -0.00036 0.00000 -0.00071 59 2S 0.00000 -0.00607 0.00000 -0.00757 60 2PX 0.00000 -0.00021 0.00000 -0.00038 61 2PY 0.00000 -0.00253 0.00000 -0.00341 62 2PZ 0.00154 0.00000 0.00229 0.00000 63 3S 0.00000 -0.01845 0.00000 -0.03298 64 3PX 0.00000 0.00253 0.00000 0.00354 65 3PY 0.00000 0.01172 0.00000 0.01642 66 3PZ -0.00756 0.00000 -0.01125 0.00000 67 4S 0.00000 0.13941 0.00000 0.20031 68 4PX 0.00000 -0.06144 0.00000 -0.08720 69 4PY 0.00000 0.01294 0.00000 0.01852 70 4PZ 0.03795 0.00000 0.05567 0.00000 71 5XX 0.00000 -0.00289 0.00000 -0.00183 72 5YY 0.00000 -0.00857 0.00000 -0.00808 73 5ZZ 0.00000 -0.01176 0.00000 -0.01288 74 5XY 0.00000 -0.00454 0.00000 -0.00577 75 5XZ 0.00384 0.00000 0.00517 0.00000 76 5YZ 0.00388 0.00000 0.00462 0.00000 77 5 Cl 1S 0.00000 -0.00036 0.00000 -0.00071 78 2S 0.00000 -0.00607 0.00000 -0.00757 79 2PX 0.00000 0.00021 0.00000 0.00038 80 2PY 0.00000 0.00253 0.00000 0.00341 81 2PZ 0.00154 0.00000 0.00229 0.00000 82 3S 0.00000 -0.01845 0.00000 -0.03298 83 3PX 0.00000 -0.00253 0.00000 -0.00354 84 3PY 0.00000 -0.01172 0.00000 -0.01642 85 3PZ -0.00756 0.00000 -0.01125 0.00000 86 4S 0.00000 0.13941 0.00000 0.20031 87 4PX 0.00000 0.06144 0.00000 0.08720 88 4PY 0.00000 -0.01294 0.00000 -0.01852 89 4PZ 0.03795 0.00000 0.05567 0.00000 90 5XX 0.00000 -0.00289 0.00000 -0.00183 91 5YY 0.00000 -0.00857 0.00000 -0.00808 92 5ZZ 0.00000 -0.01176 0.00000 -0.01288 93 5XY 0.00000 -0.00454 0.00000 -0.00577 94 5XZ -0.00384 0.00000 -0.00517 0.00000 95 5YZ -0.00388 0.00000 -0.00462 0.00000 96 6 Cl 1S 0.00000 -0.00036 0.00000 -0.00071 97 2S 0.00000 -0.00607 0.00000 -0.00757 98 2PX 0.00000 0.00021 0.00000 0.00038 99 2PY 0.00000 -0.00253 0.00000 -0.00341 100 2PZ 0.00154 0.00000 0.00229 0.00000 101 3S 0.00000 -0.01845 0.00000 -0.03298 102 3PX 0.00000 -0.00253 0.00000 -0.00354 103 3PY 0.00000 0.01172 0.00000 0.01642 104 3PZ -0.00756 0.00000 -0.01125 0.00000 105 4S 0.00000 0.13941 0.00000 0.20031 106 4PX 0.00000 0.06144 0.00000 0.08720 107 4PY 0.00000 0.01294 0.00000 0.01852 108 4PZ 0.03795 0.00000 0.05567 0.00000 109 5XX 0.00000 -0.00289 0.00000 -0.00183 110 5YY 0.00000 -0.00857 0.00000 -0.00808 111 5ZZ 0.00000 -0.01176 0.00000 -0.01288 112 5XY 0.00000 0.00454 0.00000 0.00577 113 5XZ -0.00384 0.00000 -0.00517 0.00000 114 5YZ 0.00388 0.00000 0.00462 0.00000 115 7 Br 1S 0.08188 0.08304 -0.67209 -0.68129 116 2S -1.29619 -1.29648 -2.40168 -2.46612 117 3S 3.96461 3.98176 7.36973 7.58492 118 4S -1.48527 -1.56434 14.09343 14.22778 119 5S 1.40631 1.11139 5.62840 5.33702 120 6S 2.97919 3.88927 4.88152 6.27472 121 7PX 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00269 0.00506 0.00328 0.00670 124 8PX 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 126 8PZ -0.00910 -0.01703 -0.01158 -0.02350 127 9PX 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.04560 0.08386 0.06075 0.11881 130 10PX 0.00000 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 132 10PZ -0.09487 -0.26915 -0.13166 -0.38575 133 11XX -1.39627 -1.38332 -10.89077 -11.09297 134 11YY -1.39298 -1.38195 -10.88671 -11.09129 135 11ZZ -1.39765 -1.38111 -10.89238 -11.08977 136 11XY 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 139 12XX -1.31278 -1.49237 -2.45621 -2.76266 140 12YY -1.33339 -1.50470 -2.48180 -2.77802 141 12ZZ -1.30619 -1.50227 -2.44760 -2.77876 142 12XY 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S -0.08188 0.08304 0.67209 -0.68129 146 2S 1.29619 -1.29648 2.40168 -2.46612 147 3S -3.96461 3.98176 -7.36973 7.58492 148 4S 1.48527 -1.56434 -14.09343 14.22778 149 5S -1.40631 1.11139 -5.62840 5.33702 150 6S -2.97919 3.88927 -4.88152 6.27472 151 7PX 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00269 -0.00506 0.00328 -0.00670 154 8PX 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 156 8PZ -0.00910 0.01703 -0.01158 0.02350 157 9PX 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.04560 -0.08386 0.06075 -0.11881 160 10PX 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 162 10PZ -0.09487 0.26915 -0.13166 0.38575 163 11XX 1.39627 -1.38332 10.89077 -11.09297 164 11YY 1.39298 -1.38195 10.88671 -11.09129 165 11ZZ 1.39765 -1.38111 10.89238 -11.08977 166 11XY 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 169 12XX 1.31278 -1.49237 2.45621 -2.76266 170 12YY 1.33339 -1.50470 2.48180 -2.77802 171 12ZZ 1.30619 -1.50227 2.44760 -2.77876 172 12XY 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Al 1S 2.12839 2 2S -0.53021 2.18816 3 2PX -0.00166 0.00635 1.99893 4 2PY 0.00000 0.00000 0.00000 2.00945 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.99310 6 3S -0.03918 -0.09494 -0.02770 0.00000 0.00000 7 3PX 0.00422 -0.01503 -0.00497 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03231 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00797 10 4S 0.00743 -0.00673 0.01205 0.00000 0.00000 11 4PX 0.00009 -0.00056 -0.01984 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00472 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01956 14 5XX 0.02520 -0.02518 0.00264 0.00000 0.00000 15 5YY 0.02844 -0.03982 -0.00361 0.00000 0.00000 16 5ZZ 0.02388 -0.01798 0.01091 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.01480 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00250 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S -0.00008 0.00024 0.00018 0.00000 0.00000 21 2S 0.00024 -0.00070 -0.00085 0.00000 0.00000 22 2PX -0.00018 0.00085 -0.00425 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00053 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00311 25 3S -0.00163 0.00618 0.00141 0.00000 0.00000 26 3PX -0.00073 0.00197 0.00792 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.00122 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00784 29 4S -0.00152 -0.00094 -0.01375 0.00000 0.00000 30 4PX -0.00098 -0.00043 -0.00397 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.00127 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00019 33 5XX 0.00100 -0.00485 0.00640 0.00000 0.00000 34 5YY 0.00015 -0.00101 -0.00173 0.00000 0.00000 35 5ZZ -0.00134 0.00555 -0.00585 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 -0.00137 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00142 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00046 -0.00224 -0.00245 -0.00418 0.00000 40 2S -0.00215 0.01030 0.01085 0.01861 0.00000 41 2PX 0.00576 -0.02800 0.00059 -0.03122 0.00000 42 2PY 0.00987 -0.04570 -0.02979 -0.03722 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.02018 44 3S 0.00325 -0.01455 -0.02197 -0.03752 0.00000 45 3PX -0.01431 0.07082 -0.00164 0.07901 0.00000 46 3PY -0.02468 0.11272 0.07563 0.09425 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05134 48 4S 0.00079 0.00501 -0.00307 -0.00483 0.00000 49 4PX -0.00658 0.02808 -0.00117 0.03644 0.00000 50 4PY -0.01122 0.04279 0.03454 0.03977 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02579 52 5XX -0.00042 0.00042 0.00231 -0.00062 0.00000 53 5YY 0.00078 -0.00606 -0.00398 -0.00140 0.00000 54 5ZZ -0.00108 0.00415 0.00144 0.00237 0.00000 55 5XY 0.00125 -0.00707 -0.00075 -0.00450 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00184 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00269 58 4 Cl 1S 0.00046 -0.00224 -0.00245 0.00418 0.00000 59 2S -0.00215 0.01030 0.01085 -0.01861 0.00000 60 2PX 0.00576 -0.02800 0.00059 0.03122 0.00000 61 2PY -0.00987 0.04570 0.02979 -0.03722 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.02018 63 3S 0.00325 -0.01455 -0.02197 0.03752 0.00000 64 3PX -0.01431 0.07082 -0.00164 -0.07901 0.00000 65 3PY 0.02468 -0.11272 -0.07563 0.09425 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05134 67 4S 0.00079 0.00501 -0.00307 0.00483 0.00000 68 4PX -0.00658 0.02808 -0.00117 -0.03644 0.00000 69 4PY 0.01122 -0.04279 -0.03454 0.03977 0.00000 70 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02579 71 5XX -0.00042 0.00042 0.00231 0.00062 0.00000 72 5YY 0.00078 -0.00606 -0.00398 0.00140 0.00000 73 5ZZ -0.00108 0.00415 0.00144 -0.00237 0.00000 74 5XY -0.00125 0.00707 0.00075 -0.00450 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00184 76 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00269 77 5 Cl 1S 0.00003 -0.00025 0.00014 0.00006 0.00000 78 2S -0.00011 0.00092 -0.00058 -0.00034 0.00000 79 2PX 0.00001 0.00034 0.00117 -0.00087 0.00000 80 2PY 0.00029 -0.00184 0.00033 0.00021 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00268 82 3S 0.00040 -0.00222 0.00134 0.00051 0.00000 83 3PX 0.00008 -0.00002 -0.00288 0.00226 0.00000 84 3PY -0.00077 0.00504 -0.00095 -0.00054 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00694 86 4S -0.00010 0.00046 0.00261 0.00130 0.00000 87 4PX 0.00003 0.00056 -0.00186 0.00182 0.00000 88 4PY -0.00021 0.00205 -0.00163 -0.00048 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00395 90 5XX 0.00006 -0.00006 0.00010 -0.00008 0.00000 91 5YY 0.00004 -0.00028 0.00004 0.00001 0.00000 92 5ZZ 0.00003 0.00007 -0.00008 -0.00011 0.00000 93 5XY 0.00000 -0.00004 0.00015 -0.00006 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00016 95 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 96 6 Cl 1S 0.00003 -0.00025 0.00014 -0.00006 0.00000 97 2S -0.00011 0.00092 -0.00058 0.00034 0.00000 98 2PX 0.00001 0.00034 0.00117 0.00087 0.00000 99 2PY -0.00029 0.00184 -0.00033 0.00021 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00268 101 3S 0.00040 -0.00222 0.00134 -0.00051 0.00000 102 3PX 0.00008 -0.00002 -0.00288 -0.00226 0.00000 103 3PY 0.00077 -0.00504 0.00095 -0.00054 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00694 105 4S -0.00010 0.00046 0.00261 -0.00130 0.00000 106 4PX 0.00003 0.00056 -0.00186 -0.00182 0.00000 107 4PY 0.00021 -0.00205 0.00163 -0.00048 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00395 109 5XX 0.00006 -0.00006 0.00010 0.00008 0.00000 110 5YY 0.00004 -0.00028 0.00004 -0.00001 0.00000 111 5ZZ 0.00003 0.00007 -0.00008 0.00011 0.00000 112 5XY 0.00000 0.00004 -0.00015 -0.00006 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00016 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00009 115 7 Br 1S -0.00011 0.00054 -0.00094 0.00000 0.00103 116 2S 0.00047 -0.00302 0.00610 0.00000 -0.00731 117 3S -0.00016 0.00274 -0.00698 0.00000 0.00941 118 4S -0.00099 0.00517 -0.01348 0.00000 0.01648 119 5S -0.00399 0.00838 0.00972 0.00000 -0.01625 120 6S 0.01090 -0.01978 0.00869 0.00000 -0.00317 121 7PX 0.00218 -0.00902 0.00797 0.00000 -0.00992 122 7PY 0.00000 0.00000 0.00000 -0.00279 0.00000 123 7PZ -0.00170 0.00858 -0.00886 0.00000 0.00750 124 8PX -0.00660 0.03062 -0.02404 0.00000 0.03054 125 8PY 0.00000 0.00000 0.00000 0.00898 0.00000 126 8PZ 0.00548 -0.02654 0.02752 0.00000 -0.02313 127 9PX 0.01176 -0.05519 0.04470 0.00000 -0.05582 128 9PY 0.00000 0.00000 0.00000 -0.01584 0.00000 129 9PZ -0.00945 0.04591 -0.04960 0.00000 0.04244 130 10PX 0.00968 -0.04255 0.03193 0.00000 -0.04267 131 10PY 0.00000 0.00000 0.00000 -0.01344 0.00000 132 10PZ -0.01003 0.03834 -0.04025 0.00000 0.03619 133 11XX -0.00006 -0.00103 0.00418 0.00000 -0.00368 134 11YY 0.00045 -0.00302 0.00372 0.00000 -0.00445 135 11ZZ -0.00036 0.00031 0.00104 0.00000 -0.00411 136 11XY 0.00000 0.00000 0.00000 0.00086 0.00000 137 11XZ 0.00073 -0.00360 0.00040 0.00000 -0.00102 138 11YZ 0.00000 0.00000 0.00000 -0.00114 0.00000 139 12XX -0.00165 0.00207 -0.00268 0.00000 -0.00543 140 12YY -0.00322 0.00806 -0.00256 0.00000 -0.00056 141 12ZZ -0.00054 -0.00303 0.00749 0.00000 -0.00449 142 12XY 0.00000 0.00000 0.00000 -0.00268 0.00000 143 12XZ -0.00233 0.01050 -0.00393 0.00000 0.00558 144 12YZ 0.00000 0.00000 0.00000 0.00356 0.00000 145 8 Br 1S -0.00011 0.00054 -0.00094 0.00000 -0.00103 146 2S 0.00047 -0.00302 0.00610 0.00000 0.00731 147 3S -0.00016 0.00274 -0.00698 0.00000 -0.00941 148 4S -0.00099 0.00517 -0.01348 0.00000 -0.01648 149 5S -0.00399 0.00838 0.00972 0.00000 0.01625 150 6S 0.01090 -0.01978 0.00869 0.00000 0.00317 151 7PX 0.00218 -0.00902 0.00797 0.00000 0.00992 152 7PY 0.00000 0.00000 0.00000 -0.00279 0.00000 153 7PZ 0.00170 -0.00858 0.00886 0.00000 0.00750 154 8PX -0.00660 0.03062 -0.02404 0.00000 -0.03054 155 8PY 0.00000 0.00000 0.00000 0.00898 0.00000 156 8PZ -0.00548 0.02654 -0.02752 0.00000 -0.02313 157 9PX 0.01176 -0.05519 0.04470 0.00000 0.05582 158 9PY 0.00000 0.00000 0.00000 -0.01584 0.00000 159 9PZ 0.00945 -0.04591 0.04960 0.00000 0.04244 160 10PX 0.00968 -0.04255 0.03193 0.00000 0.04267 161 10PY 0.00000 0.00000 0.00000 -0.01344 0.00000 162 10PZ 0.01003 -0.03834 0.04025 0.00000 0.03619 163 11XX -0.00006 -0.00103 0.00418 0.00000 0.00368 164 11YY 0.00045 -0.00302 0.00372 0.00000 0.00445 165 11ZZ -0.00036 0.00031 0.00104 0.00000 0.00411 166 11XY 0.00000 0.00000 0.00000 0.00086 0.00000 167 11XZ -0.00073 0.00360 -0.00040 0.00000 -0.00102 168 11YZ 0.00000 0.00000 0.00000 0.00114 0.00000 169 12XX -0.00165 0.00207 -0.00268 0.00000 0.00543 170 12YY -0.00322 0.00806 -0.00256 0.00000 0.00056 171 12ZZ -0.00054 -0.00303 0.00749 0.00000 0.00449 172 12XY 0.00000 0.00000 0.00000 -0.00268 0.00000 173 12XZ 0.00233 -0.01050 0.00393 0.00000 0.00558 174 12YZ 0.00000 0.00000 0.00000 -0.00356 0.00000 6 7 8 9 10 6 3S 0.63261 7 3PX 0.05624 0.18161 8 3PY 0.00000 0.00000 0.25512 9 3PZ 0.00000 0.00000 0.00000 0.13408 10 4S -0.04348 -0.02418 0.00000 0.00000 0.03382 11 4PX 0.01909 0.01512 0.00000 0.00000 -0.03075 12 4PY 0.00000 0.00000 -0.01302 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.01677 0.00000 14 5XX -0.02321 -0.01209 0.00000 0.00000 -0.00722 15 5YY 0.00889 0.02753 0.00000 0.00000 0.00883 16 5ZZ -0.04976 -0.02855 0.00000 0.00000 0.00340 17 5XY 0.00000 0.00000 0.04602 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.01933 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S -0.00163 0.00073 0.00000 0.00000 -0.00152 21 2S 0.00618 -0.00197 0.00000 0.00000 -0.00094 22 2PX -0.00141 0.00792 0.00000 0.00000 0.01375 23 2PY 0.00000 0.00000 -0.00122 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00784 0.00000 25 3S -0.03464 -0.00047 0.00000 0.00000 0.03358 26 3PX 0.00047 -0.02829 0.00000 0.00000 -0.01691 27 3PY 0.00000 0.00000 0.00194 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.01684 0.00000 29 4S 0.03358 0.01691 0.00000 0.00000 -0.01789 30 4PX 0.02020 0.00356 0.00000 0.00000 -0.01938 31 4PY 0.00000 0.00000 0.01087 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00246 0.00000 33 5XX 0.01307 -0.01830 0.00000 0.00000 0.00183 34 5YY 0.00443 0.00291 0.00000 0.00000 -0.00467 35 5ZZ -0.01047 0.01097 0.00000 0.00000 -0.00128 36 5XY 0.00000 0.00000 0.00366 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 -0.00318 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00129 0.00385 0.00676 0.00000 -0.00904 40 2S -0.00498 -0.01659 -0.02893 0.00000 0.03437 41 2PX 0.06540 -0.00058 0.08369 0.00000 0.01001 42 2PY 0.12442 0.07771 0.10021 0.00000 -0.01965 43 2PZ 0.00000 0.00000 0.00000 -0.05232 0.00000 44 3S -0.00778 0.03298 0.05708 0.00000 -0.02993 45 3PX -0.16373 0.00230 -0.20870 0.00000 -0.06767 46 3PY -0.33373 -0.19304 -0.24627 0.00000 0.05535 47 3PZ 0.00000 0.00000 0.00000 0.13235 0.00000 48 4S -0.05340 -0.01535 -0.03226 0.00000 -0.00964 49 4PX -0.05488 0.00707 -0.07861 0.00000 -0.03333 50 4PY -0.11260 -0.07253 -0.08150 0.00000 0.02326 51 4PZ 0.00000 0.00000 0.00000 0.06270 0.00000 52 5XX 0.00005 -0.00458 0.00297 0.00000 0.00227 53 5YY 0.02169 0.01115 0.00864 0.00000 -0.00388 54 5ZZ -0.00945 -0.00356 -0.00566 0.00000 0.00079 55 5XY 0.01969 0.00339 0.01394 0.00000 0.00003 56 5XZ 0.00000 0.00000 0.00000 -0.00404 0.00000 57 5YZ 0.00000 0.00000 0.00000 -0.00600 0.00000 58 4 Cl 1S 0.00129 0.00385 -0.00676 0.00000 -0.00904 59 2S -0.00498 -0.01659 0.02893 0.00000 0.03437 60 2PX 0.06540 -0.00058 -0.08369 0.00000 0.01001 61 2PY -0.12442 -0.07771 0.10021 0.00000 0.01965 62 2PZ 0.00000 0.00000 0.00000 -0.05232 0.00000 63 3S -0.00778 0.03298 -0.05708 0.00000 -0.02993 64 3PX -0.16373 0.00230 0.20870 0.00000 -0.06767 65 3PY 0.33373 0.19304 -0.24627 0.00000 -0.05535 66 3PZ 0.00000 0.00000 0.00000 0.13235 0.00000 67 4S -0.05340 -0.01535 0.03226 0.00000 -0.00964 68 4PX -0.05488 0.00707 0.07861 0.00000 -0.03333 69 4PY 0.11260 0.07253 -0.08150 0.00000 -0.02326 70 4PZ 0.00000 0.00000 0.00000 0.06270 0.00000 71 5XX 0.00005 -0.00458 -0.00297 0.00000 0.00227 72 5YY 0.02169 0.01115 -0.00864 0.00000 -0.00388 73 5ZZ -0.00945 -0.00356 0.00566 0.00000 0.00079 74 5XY -0.01969 -0.00339 0.01394 0.00000 -0.00003 75 5XZ 0.00000 0.00000 0.00000 -0.00404 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00600 0.00000 77 5 Cl 1S 0.00004 -0.00031 -0.00017 0.00000 0.00191 78 2S 0.00026 0.00135 0.00104 0.00000 -0.00794 79 2PX 0.00179 -0.00422 0.00277 0.00000 0.00058 80 2PY 0.00132 -0.00019 -0.00055 0.00000 0.01234 81 2PZ 0.00000 0.00000 0.00000 -0.00774 0.00000 82 3S 0.00353 -0.00299 -0.00118 0.00000 0.00645 83 3PX 0.00233 0.01068 -0.00741 0.00000 -0.03307 84 3PY -0.00181 0.00008 0.00161 0.00000 -0.03840 85 3PZ 0.00000 0.00000 0.00000 0.01943 0.00000 86 4S -0.00265 -0.00685 -0.00648 0.00000 -0.00249 87 4PX -0.00245 0.00479 -0.00473 0.00000 -0.01667 88 4PY -0.00176 0.00392 0.00096 0.00000 -0.01533 89 4PZ 0.00000 0.00000 0.00000 0.01196 0.00000 90 5XX 0.00017 0.00002 0.00031 0.00000 -0.00128 91 5YY 0.00014 0.00013 0.00011 0.00000 0.00261 92 5ZZ 0.00002 0.00038 0.00032 0.00000 -0.00042 93 5XY 0.00060 -0.00063 0.00013 0.00000 -0.00020 94 5XZ 0.00000 0.00000 0.00000 -0.00028 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00006 0.00000 96 6 Cl 1S 0.00004 -0.00031 0.00017 0.00000 0.00191 97 2S 0.00026 0.00135 -0.00104 0.00000 -0.00794 98 2PX 0.00179 -0.00422 -0.00277 0.00000 0.00058 99 2PY -0.00132 0.00019 -0.00055 0.00000 -0.01234 100 2PZ 0.00000 0.00000 0.00000 -0.00774 0.00000 101 3S 0.00353 -0.00299 0.00118 0.00000 0.00645 102 3PX 0.00233 0.01068 0.00741 0.00000 -0.03307 103 3PY 0.00181 -0.00008 0.00161 0.00000 0.03840 104 3PZ 0.00000 0.00000 0.00000 0.01943 0.00000 105 4S -0.00265 -0.00685 0.00648 0.00000 -0.00249 106 4PX -0.00245 0.00479 0.00473 0.00000 -0.01667 107 4PY 0.00176 -0.00392 0.00096 0.00000 0.01533 108 4PZ 0.00000 0.00000 0.00000 0.01196 0.00000 109 5XX 0.00017 0.00002 -0.00031 0.00000 -0.00128 110 5YY 0.00014 0.00013 -0.00011 0.00000 0.00261 111 5ZZ 0.00002 0.00038 -0.00032 0.00000 -0.00042 112 5XY -0.00060 0.00063 0.00013 0.00000 0.00020 113 5XZ 0.00000 0.00000 0.00000 -0.00028 0.00000 114 5YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 115 7 Br 1S -0.00075 0.00361 0.00000 -0.00221 -0.02206 116 2S 0.00165 -0.01994 0.00000 0.01430 0.10604 117 3S 0.00236 0.01848 0.00000 -0.01668 -0.07201 118 4S 0.00880 0.02952 0.00000 -0.02747 -0.10685 119 5S -0.02827 -0.03045 0.00000 0.03119 0.00452 120 6S -0.01350 0.04298 0.00000 -0.02156 -0.02959 121 7PX 0.03036 -0.01914 0.00000 0.02135 -0.04570 122 7PY 0.00000 0.00000 0.00661 0.00000 0.00000 123 7PZ -0.01387 0.01806 0.00000 -0.01476 0.01010 124 8PX -0.07900 0.05870 0.00000 -0.07211 0.03107 125 8PY 0.00000 0.00000 -0.02331 0.00000 0.00000 126 8PZ 0.05908 -0.06731 0.00000 0.05490 -0.00913 127 9PX 0.13268 -0.10680 0.00000 0.13336 -0.01265 128 9PY 0.00000 0.00000 0.04293 0.00000 0.00000 129 9PZ -0.10956 0.12607 0.00000 -0.10383 0.00844 130 10PX 0.10145 -0.07356 0.00000 0.08753 -0.01818 131 10PY 0.00000 0.00000 0.02770 0.00000 0.00000 132 10PZ -0.07518 0.07787 0.00000 -0.07414 0.01208 133 11XX -0.00278 -0.01218 0.00000 0.00515 0.04378 134 11YY 0.00774 -0.01405 0.00000 0.01162 0.04461 135 11ZZ -0.00502 -0.00211 0.00000 0.00617 0.04453 136 11XY 0.00000 0.00000 -0.00280 0.00000 0.00000 137 11XZ 0.01131 -0.00519 0.00000 0.00720 0.00713 138 11YZ 0.00000 0.00000 0.00375 0.00000 0.00000 139 12XX 0.00133 -0.00414 0.00000 0.00979 0.01770 140 12YY -0.00957 -0.00726 0.00000 0.00559 0.01747 141 12ZZ 0.01188 -0.02211 0.00000 0.01218 0.01608 142 12XY 0.00000 0.00000 0.00361 0.00000 0.00000 143 12XZ -0.02456 0.00675 0.00000 -0.00881 0.00219 144 12YZ 0.00000 0.00000 -0.00472 0.00000 0.00000 145 8 Br 1S -0.00075 0.00361 0.00000 0.00221 -0.02206 146 2S 0.00165 -0.01994 0.00000 -0.01430 0.10604 147 3S 0.00236 0.01848 0.00000 0.01668 -0.07201 148 4S 0.00880 0.02952 0.00000 0.02747 -0.10685 149 5S -0.02827 -0.03045 0.00000 -0.03119 0.00452 150 6S -0.01350 0.04298 0.00000 0.02156 -0.02959 151 7PX 0.03036 -0.01914 0.00000 -0.02135 -0.04570 152 7PY 0.00000 0.00000 0.00661 0.00000 0.00000 153 7PZ 0.01387 -0.01806 0.00000 -0.01476 -0.01010 154 8PX -0.07900 0.05870 0.00000 0.07211 0.03107 155 8PY 0.00000 0.00000 -0.02331 0.00000 0.00000 156 8PZ -0.05908 0.06731 0.00000 0.05490 0.00913 157 9PX 0.13268 -0.10680 0.00000 -0.13336 -0.01265 158 9PY 0.00000 0.00000 0.04293 0.00000 0.00000 159 9PZ 0.10956 -0.12607 0.00000 -0.10383 -0.00844 160 10PX 0.10145 -0.07356 0.00000 -0.08753 -0.01818 161 10PY 0.00000 0.00000 0.02770 0.00000 0.00000 162 10PZ 0.07518 -0.07787 0.00000 -0.07414 -0.01208 163 11XX -0.00278 -0.01218 0.00000 -0.00515 0.04378 164 11YY 0.00774 -0.01405 0.00000 -0.01162 0.04461 165 11ZZ -0.00502 -0.00211 0.00000 -0.00617 0.04453 166 11XY 0.00000 0.00000 -0.00280 0.00000 0.00000 167 11XZ -0.01131 0.00519 0.00000 0.00720 -0.00713 168 11YZ 0.00000 0.00000 -0.00375 0.00000 0.00000 169 12XX 0.00133 -0.00414 0.00000 -0.00979 0.01770 170 12YY -0.00957 -0.00726 0.00000 -0.00559 0.01747 171 12ZZ 0.01188 -0.02211 0.00000 -0.01218 0.01608 172 12XY 0.00000 0.00000 0.00361 0.00000 0.00000 173 12XZ 0.02456 -0.00675 0.00000 -0.00881 -0.00219 174 12YZ 0.00000 0.00000 0.00472 0.00000 0.00000 11 12 13 14 15 11 4PX 0.04216 12 4PY 0.00000 0.01473 13 4PZ 0.00000 0.00000 0.01683 14 5XX 0.01456 0.00000 0.00000 0.01234 15 5YY -0.02055 0.00000 0.00000 -0.01134 0.01960 16 5ZZ 0.00377 0.00000 0.00000 0.00406 -0.00821 17 5XY 0.00000 -0.01477 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00957 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00098 0.00000 0.00000 0.00100 0.00015 21 2S 0.00043 0.00000 0.00000 -0.00485 -0.00101 22 2PX -0.00397 0.00000 0.00000 -0.00640 0.00173 23 2PY 0.00000 -0.00127 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00019 0.00000 0.00000 25 3S -0.02020 0.00000 0.00000 0.01307 0.00443 26 3PX 0.00356 0.00000 0.00000 0.01830 -0.00291 27 3PY 0.00000 0.01087 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.00246 0.00000 0.00000 29 4S 0.01938 0.00000 0.00000 0.00183 -0.00467 30 4PX 0.01976 0.00000 0.00000 0.00075 -0.00596 31 4PY 0.00000 0.00504 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00342 0.00000 0.00000 33 5XX -0.00075 0.00000 0.00000 0.00451 -0.00454 34 5YY 0.00596 0.00000 0.00000 -0.00454 -0.00088 35 5ZZ -0.00310 0.00000 0.00000 -0.00016 0.00433 36 5XY 0.00000 0.00293 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00258 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S -0.00065 -0.00521 0.00000 -0.00073 0.00302 40 2S 0.00213 0.01920 0.00000 0.00293 -0.01329 41 2PX -0.03238 0.00688 0.00000 -0.02392 0.03369 42 2PY 0.01505 -0.02059 0.00000 0.00200 0.00884 43 2PZ 0.00000 0.00000 -0.02471 0.00000 0.00000 44 3S -0.00548 -0.01688 0.00000 -0.00540 0.02453 45 3PX 0.12219 -0.02802 0.00000 0.06333 -0.07727 46 3PY -0.05433 0.06051 0.00000 0.00122 -0.00841 47 3PZ 0.00000 0.00000 0.08298 0.00000 0.00000 48 4S -0.00622 -0.00940 0.00000 0.00032 0.00712 49 4PX 0.05942 -0.01693 0.00000 0.03002 -0.03671 50 4PY -0.02607 0.02839 0.00000 -0.00349 0.00075 51 4PZ 0.00000 0.00000 0.04144 0.00000 0.00000 52 5XX -0.00323 0.00155 0.00000 -0.00115 0.00095 53 5YY 0.00378 -0.00213 0.00000 0.00011 0.00010 54 5ZZ 0.00020 0.00068 0.00000 0.00067 -0.00121 55 5XY -0.00221 -0.00061 0.00000 -0.00213 0.00250 56 5XZ 0.00000 0.00000 -0.00124 0.00000 0.00000 57 5YZ 0.00000 0.00000 -0.00253 0.00000 0.00000 58 4 Cl 1S -0.00065 0.00521 0.00000 -0.00073 0.00302 59 2S 0.00213 -0.01920 0.00000 0.00293 -0.01329 60 2PX -0.03238 -0.00688 0.00000 -0.02392 0.03369 61 2PY -0.01505 -0.02059 0.00000 -0.00200 -0.00884 62 2PZ 0.00000 0.00000 -0.02471 0.00000 0.00000 63 3S -0.00548 0.01688 0.00000 -0.00540 0.02453 64 3PX 0.12219 0.02802 0.00000 0.06333 -0.07727 65 3PY 0.05433 0.06051 0.00000 -0.00122 0.00841 66 3PZ 0.00000 0.00000 0.08298 0.00000 0.00000 67 4S -0.00622 0.00940 0.00000 0.00032 0.00712 68 4PX 0.05942 0.01693 0.00000 0.03002 -0.03671 69 4PY 0.02607 0.02839 0.00000 0.00349 -0.00075 70 4PZ 0.00000 0.00000 0.04144 0.00000 0.00000 71 5XX -0.00323 -0.00155 0.00000 -0.00115 0.00095 72 5YY 0.00378 0.00213 0.00000 0.00011 0.00010 73 5ZZ 0.00020 -0.00068 0.00000 0.00067 -0.00121 74 5XY 0.00221 -0.00061 0.00000 0.00213 -0.00250 75 5XZ 0.00000 0.00000 -0.00124 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00253 0.00000 0.00000 77 5 Cl 1S -0.00097 0.00143 0.00000 -0.00010 -0.00020 78 2S 0.00421 -0.00497 0.00000 0.00035 0.00080 79 2PX -0.00459 -0.00087 0.00000 0.00286 0.00024 80 2PY -0.00420 0.00053 0.00000 -0.00180 -0.00093 81 2PZ 0.00000 0.00000 -0.00130 0.00000 0.00000 82 3S -0.00358 0.00261 0.00000 -0.00106 -0.00172 83 3PX 0.02948 0.00157 0.00000 -0.00802 -0.00086 84 3PY 0.01517 -0.00160 0.00000 0.00474 0.00226 85 3PZ 0.00000 0.00000 0.00209 0.00000 0.00000 86 4S 0.00040 -0.00299 0.00000 0.00148 -0.00163 87 4PX 0.01375 -0.00088 0.00000 -0.00444 0.00013 88 4PY 0.00600 0.00052 0.00000 0.00095 0.00201 89 4PZ 0.00000 0.00000 0.00064 0.00000 0.00000 90 5XX 0.00076 0.00048 0.00000 0.00010 0.00005 91 5YY -0.00117 0.00008 0.00000 -0.00017 -0.00006 92 5ZZ 0.00003 0.00003 0.00000 0.00002 0.00015 93 5XY -0.00018 -0.00038 0.00000 0.00005 -0.00011 94 5XZ 0.00000 0.00000 0.00002 0.00000 0.00000 95 5YZ 0.00000 0.00000 -0.00008 0.00000 0.00000 96 6 Cl 1S -0.00097 -0.00143 0.00000 -0.00010 -0.00020 97 2S 0.00421 0.00497 0.00000 0.00035 0.00080 98 2PX -0.00459 0.00087 0.00000 0.00286 0.00024 99 2PY 0.00420 0.00053 0.00000 0.00180 0.00093 100 2PZ 0.00000 0.00000 -0.00130 0.00000 0.00000 101 3S -0.00358 -0.00261 0.00000 -0.00106 -0.00172 102 3PX 0.02948 -0.00157 0.00000 -0.00802 -0.00086 103 3PY -0.01517 -0.00160 0.00000 -0.00474 -0.00226 104 3PZ 0.00000 0.00000 0.00209 0.00000 0.00000 105 4S 0.00040 0.00299 0.00000 0.00148 -0.00163 106 4PX 0.01375 0.00088 0.00000 -0.00444 0.00013 107 4PY -0.00600 0.00052 0.00000 -0.00095 -0.00201 108 4PZ 0.00000 0.00000 0.00064 0.00000 0.00000 109 5XX 0.00076 -0.00048 0.00000 0.00010 0.00005 110 5YY -0.00117 -0.00008 0.00000 -0.00017 -0.00006 111 5ZZ 0.00003 -0.00003 0.00000 0.00002 0.00015 112 5XY 0.00018 -0.00038 0.00000 -0.00005 0.00011 113 5XZ 0.00000 0.00000 0.00002 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00008 0.00000 0.00000 115 7 Br 1S 0.00787 0.00000 -0.00821 0.00051 0.00079 116 2S -0.03672 0.00000 0.03908 -0.00185 -0.00522 117 3S 0.02291 0.00000 -0.02603 0.00017 0.00624 118 4S 0.03202 0.00000 -0.03841 -0.00075 0.01130 119 5S 0.00266 0.00000 0.00078 0.00273 -0.00897 120 6S 0.03016 0.00000 -0.01809 0.00775 -0.00922 121 7PX 0.02446 0.00000 -0.00938 0.00007 -0.00708 122 7PY 0.00000 -0.00044 0.00000 0.00000 0.00000 123 7PZ -0.00684 0.00000 0.00385 -0.00591 0.00400 124 8PX -0.02809 0.00000 0.00775 0.00149 0.02052 125 8PY 0.00000 -0.01940 0.00000 0.00000 0.00000 126 8PZ 0.00740 0.00000 -0.01484 0.01766 -0.01498 127 9PX 0.03226 0.00000 -0.00550 -0.00330 -0.03690 128 9PY 0.00000 0.04398 0.00000 0.00000 0.00000 129 9PZ -0.00815 0.00000 0.02885 -0.03135 0.02813 130 10PX 0.03238 0.00000 -0.00824 -0.00029 -0.02980 131 10PY 0.00000 0.03336 0.00000 0.00000 0.00000 132 10PZ -0.01222 0.00000 0.02423 -0.02445 0.02160 133 11XX -0.01670 0.00000 0.01423 0.00141 -0.00279 134 11YY -0.01376 0.00000 0.01627 0.00032 -0.00407 135 11ZZ -0.01434 0.00000 0.01773 -0.00344 -0.00141 136 11XY 0.00000 -0.00491 0.00000 0.00000 0.00000 137 11XZ -0.00296 0.00000 0.00010 -0.00086 -0.00130 138 11YZ 0.00000 0.00308 0.00000 0.00000 0.00000 139 12XX -0.00797 0.00000 0.00739 -0.00218 0.00065 140 12YY -0.00848 0.00000 0.00704 -0.00213 0.00058 141 12ZZ -0.00609 0.00000 0.00465 0.00273 -0.00386 142 12XY 0.00000 0.00003 0.00000 0.00000 0.00000 143 12XZ -0.00234 0.00000 0.00016 0.00129 0.00203 144 12YZ 0.00000 -0.00307 0.00000 0.00000 0.00000 145 8 Br 1S 0.00787 0.00000 0.00821 0.00051 0.00079 146 2S -0.03672 0.00000 -0.03908 -0.00185 -0.00522 147 3S 0.02291 0.00000 0.02603 0.00017 0.00624 148 4S 0.03202 0.00000 0.03841 -0.00075 0.01130 149 5S 0.00266 0.00000 -0.00078 0.00273 -0.00897 150 6S 0.03016 0.00000 0.01809 0.00775 -0.00922 151 7PX 0.02446 0.00000 0.00938 0.00007 -0.00708 152 7PY 0.00000 -0.00044 0.00000 0.00000 0.00000 153 7PZ 0.00684 0.00000 0.00385 0.00591 -0.00400 154 8PX -0.02809 0.00000 -0.00775 0.00149 0.02052 155 8PY 0.00000 -0.01940 0.00000 0.00000 0.00000 156 8PZ -0.00740 0.00000 -0.01484 -0.01766 0.01498 157 9PX 0.03226 0.00000 0.00550 -0.00330 -0.03690 158 9PY 0.00000 0.04398 0.00000 0.00000 0.00000 159 9PZ 0.00815 0.00000 0.02885 0.03135 -0.02813 160 10PX 0.03238 0.00000 0.00824 -0.00029 -0.02980 161 10PY 0.00000 0.03336 0.00000 0.00000 0.00000 162 10PZ 0.01222 0.00000 0.02423 0.02445 -0.02160 163 11XX -0.01670 0.00000 -0.01423 0.00141 -0.00279 164 11YY -0.01376 0.00000 -0.01627 0.00032 -0.00407 165 11ZZ -0.01434 0.00000 -0.01773 -0.00344 -0.00141 166 11XY 0.00000 -0.00491 0.00000 0.00000 0.00000 167 11XZ 0.00296 0.00000 0.00010 0.00086 0.00130 168 11YZ 0.00000 -0.00308 0.00000 0.00000 0.00000 169 12XX -0.00797 0.00000 -0.00739 -0.00218 0.00065 170 12YY -0.00848 0.00000 -0.00704 -0.00213 0.00058 171 12ZZ -0.00609 0.00000 -0.00465 0.00273 -0.00386 172 12XY 0.00000 0.00003 0.00000 0.00000 0.00000 173 12XZ 0.00234 0.00000 0.00016 -0.00129 -0.00203 174 12YZ 0.00000 0.00307 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01144 17 5XY 0.00000 0.01982 18 5XZ 0.00000 0.00000 0.01395 19 5YZ 0.00000 0.00000 0.00000 0.01087 20 2 Al 1S -0.00134 0.00000 0.00000 0.00000 2.12839 21 2S 0.00555 0.00000 0.00000 0.00000 -0.53021 22 2PX 0.00585 0.00000 0.00000 0.00000 0.00166 23 2PY 0.00000 0.00137 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00142 0.00000 0.00000 25 3S -0.01047 0.00000 0.00000 0.00000 -0.03918 26 3PX -0.01097 0.00000 0.00000 0.00000 -0.00422 27 3PY 0.00000 -0.00366 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00318 0.00000 0.00000 29 4S -0.00128 0.00000 0.00000 0.00000 0.00743 30 4PX 0.00310 0.00000 0.00000 0.00000 -0.00009 31 4PY 0.00000 -0.00293 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00258 0.00000 0.00000 33 5XX -0.00016 0.00000 0.00000 0.00000 0.02520 34 5YY 0.00433 0.00000 0.00000 0.00000 0.02844 35 5ZZ -0.00357 0.00000 0.00000 0.00000 0.02388 36 5XY 0.00000 -0.00281 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00132 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00108 0.00000 39 3 Cl 1S -0.00191 0.00363 0.00000 0.00000 0.00003 40 2S 0.00809 -0.01576 0.00000 0.00000 -0.00011 41 2PX -0.01137 0.00150 0.00000 0.00000 -0.00001 42 2PY -0.01649 0.03820 0.00000 0.00000 0.00029 43 2PZ 0.00000 0.00000 -0.01657 -0.02678 0.00000 44 3S -0.01541 0.03019 0.00000 0.00000 0.00040 45 3PX 0.02903 0.00020 0.00000 0.00000 -0.00008 46 3PY 0.04485 -0.08842 0.00000 0.00000 -0.00077 47 3PZ 0.00000 0.00000 0.04173 0.06763 0.00000 48 4S 0.00032 0.00667 0.00000 0.00000 -0.00010 49 4PX 0.01138 0.00642 0.00000 0.00000 -0.00003 50 4PY 0.01532 -0.03708 0.00000 0.00000 -0.00021 51 4PZ 0.00000 0.00000 0.02220 0.03818 0.00000 52 5XX 0.00032 -0.00125 0.00000 0.00000 0.00006 53 5YY -0.00264 0.00296 0.00000 0.00000 0.00004 54 5ZZ 0.00143 -0.00159 0.00000 0.00000 0.00003 55 5XY -0.00223 0.00243 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 -0.00008 -0.00130 0.00000 57 5YZ 0.00000 0.00000 -0.00077 -0.00176 0.00000 58 4 Cl 1S -0.00191 -0.00363 0.00000 0.00000 0.00003 59 2S 0.00809 0.01576 0.00000 0.00000 -0.00011 60 2PX -0.01137 -0.00150 0.00000 0.00000 -0.00001 61 2PY 0.01649 0.03820 0.00000 0.00000 -0.00029 62 2PZ 0.00000 0.00000 -0.01657 0.02678 0.00000 63 3S -0.01541 -0.03019 0.00000 0.00000 0.00040 64 3PX 0.02903 -0.00020 0.00000 0.00000 -0.00008 65 3PY -0.04485 -0.08842 0.00000 0.00000 0.00077 66 3PZ 0.00000 0.00000 0.04173 -0.06763 0.00000 67 4S 0.00032 -0.00667 0.00000 0.00000 -0.00010 68 4PX 0.01138 -0.00642 0.00000 0.00000 -0.00003 69 4PY -0.01532 -0.03708 0.00000 0.00000 0.00021 70 4PZ 0.00000 0.00000 0.02220 -0.03818 0.00000 71 5XX 0.00032 0.00125 0.00000 0.00000 0.00006 72 5YY -0.00264 -0.00296 0.00000 0.00000 0.00004 73 5ZZ 0.00143 0.00159 0.00000 0.00000 0.00003 74 5XY 0.00223 0.00243 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 -0.00008 0.00130 0.00000 76 5YZ 0.00000 0.00000 0.00077 -0.00176 0.00000 77 5 Cl 1S 0.00014 0.00022 0.00000 0.00000 0.00046 78 2S -0.00066 -0.00096 0.00000 0.00000 -0.00215 79 2PX -0.00328 -0.00130 0.00000 0.00000 -0.00576 80 2PY 0.00235 0.00044 0.00000 0.00000 0.00987 81 2PZ 0.00000 0.00000 0.00130 0.00118 0.00000 82 3S 0.00184 0.00176 0.00000 0.00000 0.00325 83 3PX 0.00941 0.00382 0.00000 0.00000 0.01431 84 3PY -0.00579 -0.00118 0.00000 0.00000 -0.02468 85 3PZ 0.00000 0.00000 -0.00299 -0.00331 0.00000 86 4S 0.00062 0.00241 0.00000 0.00000 0.00079 87 4PX 0.00486 0.00278 0.00000 0.00000 0.00658 88 4PY -0.00250 -0.00078 0.00000 0.00000 -0.01122 89 4PZ 0.00000 0.00000 -0.00226 -0.00179 0.00000 90 5XX -0.00008 -0.00024 0.00000 0.00000 -0.00042 91 5YY 0.00016 0.00010 0.00000 0.00000 0.00078 92 5ZZ -0.00020 -0.00008 0.00000 0.00000 -0.00108 93 5XY -0.00005 0.00002 0.00000 0.00000 -0.00125 94 5XZ 0.00000 0.00000 0.00012 0.00011 0.00000 95 5YZ 0.00000 0.00000 -0.00014 0.00000 0.00000 96 6 Cl 1S 0.00014 -0.00022 0.00000 0.00000 0.00046 97 2S -0.00066 0.00096 0.00000 0.00000 -0.00215 98 2PX -0.00328 0.00130 0.00000 0.00000 -0.00576 99 2PY -0.00235 0.00044 0.00000 0.00000 -0.00987 100 2PZ 0.00000 0.00000 0.00130 -0.00118 0.00000 101 3S 0.00184 -0.00176 0.00000 0.00000 0.00325 102 3PX 0.00941 -0.00382 0.00000 0.00000 0.01431 103 3PY 0.00579 -0.00118 0.00000 0.00000 0.02468 104 3PZ 0.00000 0.00000 -0.00299 0.00331 0.00000 105 4S 0.00062 -0.00241 0.00000 0.00000 0.00079 106 4PX 0.00486 -0.00278 0.00000 0.00000 0.00658 107 4PY 0.00250 -0.00078 0.00000 0.00000 0.01122 108 4PZ 0.00000 0.00000 -0.00226 0.00179 0.00000 109 5XX -0.00008 0.00024 0.00000 0.00000 -0.00042 110 5YY 0.00016 -0.00010 0.00000 0.00000 0.00078 111 5ZZ -0.00020 0.00008 0.00000 0.00000 -0.00108 112 5XY 0.00005 0.00002 0.00000 0.00000 0.00125 113 5XZ 0.00000 0.00000 0.00012 -0.00011 0.00000 114 5YZ 0.00000 0.00000 0.00014 0.00000 0.00000 115 7 Br 1S 0.00040 0.00000 0.00055 0.00000 -0.00011 116 2S -0.00001 0.00000 -0.00538 0.00000 0.00047 117 3S -0.00358 0.00000 0.00873 0.00000 -0.00016 118 4S -0.00796 0.00000 0.01611 0.00000 -0.00099 119 5S 0.01527 0.00000 -0.01772 0.00000 -0.00399 120 6S 0.00579 0.00000 -0.01187 0.00000 0.01090 121 7PX 0.00478 0.00000 -0.00713 0.00000 -0.00218 122 7PY 0.00000 -0.00526 0.00000 0.00374 0.00000 123 7PZ -0.00117 0.00000 0.00800 0.00000 -0.00170 124 8PX -0.01655 0.00000 0.02287 0.00000 0.00660 125 8PY 0.00000 0.01691 0.00000 -0.01328 0.00000 126 8PZ -0.00117 0.00000 -0.02576 0.00000 0.00548 127 9PX 0.03079 0.00000 -0.04178 0.00000 -0.01176 128 9PY 0.00000 -0.03128 0.00000 0.02444 0.00000 129 9PZ 0.00377 0.00000 0.04746 0.00000 -0.00945 130 10PX 0.02285 0.00000 -0.03153 0.00000 -0.00968 131 10PY 0.00000 -0.02472 0.00000 0.02151 0.00000 132 10PZ 0.00312 0.00000 0.03634 0.00000 -0.01003 133 11XX 0.00065 0.00000 -0.00326 0.00000 -0.00006 134 11YY 0.00042 0.00000 -0.00481 0.00000 0.00045 135 11ZZ 0.00131 0.00000 -0.00217 0.00000 -0.00036 136 11XY 0.00000 -0.00020 0.00000 -0.00105 0.00000 137 11XZ 0.00117 0.00000 -0.00213 0.00000 -0.00073 138 11YZ 0.00000 -0.00102 0.00000 0.00097 0.00000 139 12XX 0.00058 0.00000 -0.00153 0.00000 -0.00165 140 12YY 0.00141 0.00000 -0.00046 0.00000 -0.00322 141 12ZZ 0.00049 0.00000 -0.00441 0.00000 -0.00054 142 12XY 0.00000 0.00024 0.00000 0.00108 0.00000 143 12XZ -0.00127 0.00000 0.00256 0.00000 0.00233 144 12YZ 0.00000 0.00199 0.00000 -0.00140 0.00000 145 8 Br 1S 0.00040 0.00000 -0.00055 0.00000 -0.00011 146 2S -0.00001 0.00000 0.00538 0.00000 0.00047 147 3S -0.00358 0.00000 -0.00873 0.00000 -0.00016 148 4S -0.00796 0.00000 -0.01611 0.00000 -0.00099 149 5S 0.01527 0.00000 0.01772 0.00000 -0.00399 150 6S 0.00579 0.00000 0.01187 0.00000 0.01090 151 7PX 0.00478 0.00000 0.00713 0.00000 -0.00218 152 7PY 0.00000 -0.00526 0.00000 -0.00374 0.00000 153 7PZ 0.00117 0.00000 0.00800 0.00000 0.00170 154 8PX -0.01655 0.00000 -0.02287 0.00000 0.00660 155 8PY 0.00000 0.01691 0.00000 0.01328 0.00000 156 8PZ 0.00117 0.00000 -0.02576 0.00000 -0.00548 157 9PX 0.03079 0.00000 0.04178 0.00000 -0.01176 158 9PY 0.00000 -0.03128 0.00000 -0.02444 0.00000 159 9PZ -0.00377 0.00000 0.04746 0.00000 0.00945 160 10PX 0.02285 0.00000 0.03153 0.00000 -0.00968 161 10PY 0.00000 -0.02472 0.00000 -0.02151 0.00000 162 10PZ -0.00312 0.00000 0.03634 0.00000 0.01003 163 11XX 0.00065 0.00000 0.00326 0.00000 -0.00006 164 11YY 0.00042 0.00000 0.00481 0.00000 0.00045 165 11ZZ 0.00131 0.00000 0.00217 0.00000 -0.00036 166 11XY 0.00000 -0.00020 0.00000 0.00105 0.00000 167 11XZ -0.00117 0.00000 -0.00213 0.00000 0.00073 168 11YZ 0.00000 0.00102 0.00000 0.00097 0.00000 169 12XX 0.00058 0.00000 0.00153 0.00000 -0.00165 170 12YY 0.00141 0.00000 0.00046 0.00000 -0.00322 171 12ZZ 0.00049 0.00000 0.00441 0.00000 -0.00054 172 12XY 0.00000 0.00024 0.00000 -0.00108 0.00000 173 12XZ 0.00127 0.00000 0.00256 0.00000 -0.00233 174 12YZ 0.00000 -0.00199 0.00000 -0.00140 0.00000 21 22 23 24 25 21 2S 2.18816 22 2PX -0.00635 1.99893 23 2PY 0.00000 0.00000 2.00945 24 2PZ 0.00000 0.00000 0.00000 1.99310 25 3S -0.09494 0.02770 0.00000 0.00000 0.63261 26 3PX 0.01503 -0.00497 0.00000 0.00000 -0.05624 27 3PY 0.00000 0.00000 -0.03231 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00797 0.00000 29 4S -0.00673 -0.01205 0.00000 0.00000 -0.04348 30 4PX 0.00056 -0.01984 0.00000 0.00000 -0.01909 31 4PY 0.00000 0.00000 -0.00472 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.01956 0.00000 33 5XX -0.02518 -0.00264 0.00000 0.00000 -0.02321 34 5YY -0.03982 0.00361 0.00000 0.00000 0.00889 35 5ZZ -0.01798 -0.01091 0.00000 0.00000 -0.04976 36 5XY 0.00000 0.00000 0.01480 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 -0.00250 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S -0.00025 -0.00014 0.00006 0.00000 0.00004 40 2S 0.00092 0.00058 -0.00034 0.00000 0.00026 41 2PX -0.00034 0.00117 0.00087 0.00000 -0.00179 42 2PY -0.00184 -0.00033 0.00021 0.00000 0.00132 43 2PZ 0.00000 0.00000 0.00000 0.00268 0.00000 44 3S -0.00222 -0.00134 0.00051 0.00000 0.00353 45 3PX 0.00002 -0.00288 -0.00226 0.00000 -0.00233 46 3PY 0.00504 0.00095 -0.00054 0.00000 -0.00181 47 3PZ 0.00000 0.00000 0.00000 -0.00694 0.00000 48 4S 0.00046 -0.00261 0.00130 0.00000 -0.00265 49 4PX -0.00056 -0.00186 -0.00182 0.00000 0.00245 50 4PY 0.00205 0.00163 -0.00048 0.00000 -0.00176 51 4PZ 0.00000 0.00000 0.00000 -0.00395 0.00000 52 5XX -0.00006 -0.00010 -0.00008 0.00000 0.00017 53 5YY -0.00028 -0.00004 0.00001 0.00000 0.00014 54 5ZZ 0.00007 0.00008 -0.00011 0.00000 0.00002 55 5XY 0.00004 0.00015 0.00006 0.00000 -0.00060 56 5XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 57 5YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 58 4 Cl 1S -0.00025 -0.00014 -0.00006 0.00000 0.00004 59 2S 0.00092 0.00058 0.00034 0.00000 0.00026 60 2PX -0.00034 0.00117 -0.00087 0.00000 -0.00179 61 2PY 0.00184 0.00033 0.00021 0.00000 -0.00132 62 2PZ 0.00000 0.00000 0.00000 0.00268 0.00000 63 3S -0.00222 -0.00134 -0.00051 0.00000 0.00353 64 3PX 0.00002 -0.00288 0.00226 0.00000 -0.00233 65 3PY -0.00504 -0.00095 -0.00054 0.00000 0.00181 66 3PZ 0.00000 0.00000 0.00000 -0.00694 0.00000 67 4S 0.00046 -0.00261 -0.00130 0.00000 -0.00265 68 4PX -0.00056 -0.00186 0.00182 0.00000 0.00245 69 4PY -0.00205 -0.00163 -0.00048 0.00000 0.00176 70 4PZ 0.00000 0.00000 0.00000 -0.00395 0.00000 71 5XX -0.00006 -0.00010 0.00008 0.00000 0.00017 72 5YY -0.00028 -0.00004 -0.00001 0.00000 0.00014 73 5ZZ 0.00007 0.00008 0.00011 0.00000 0.00002 74 5XY -0.00004 -0.00015 0.00006 0.00000 0.00060 75 5XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00009 0.00000 77 5 Cl 1S -0.00224 0.00245 -0.00418 0.00000 0.00129 78 2S 0.01030 -0.01085 0.01861 0.00000 -0.00498 79 2PX 0.02800 0.00059 0.03122 0.00000 -0.06540 80 2PY -0.04570 0.02979 -0.03722 0.00000 0.12442 81 2PZ 0.00000 0.00000 0.00000 0.02018 0.00000 82 3S -0.01455 0.02197 -0.03752 0.00000 -0.00778 83 3PX -0.07082 -0.00164 -0.07901 0.00000 0.16373 84 3PY 0.11272 -0.07563 0.09425 0.00000 -0.33373 85 3PZ 0.00000 0.00000 0.00000 -0.05134 0.00000 86 4S 0.00501 0.00307 -0.00483 0.00000 -0.05340 87 4PX -0.02808 -0.00117 -0.03644 0.00000 0.05488 88 4PY 0.04279 -0.03454 0.03977 0.00000 -0.11260 89 4PZ 0.00000 0.00000 0.00000 -0.02579 0.00000 90 5XX 0.00042 -0.00231 -0.00062 0.00000 0.00005 91 5YY -0.00606 0.00398 -0.00140 0.00000 0.02169 92 5ZZ 0.00415 -0.00144 0.00237 0.00000 -0.00945 93 5XY 0.00707 -0.00075 0.00450 0.00000 -0.01969 94 5XZ 0.00000 0.00000 0.00000 -0.00184 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00269 0.00000 96 6 Cl 1S -0.00224 0.00245 0.00418 0.00000 0.00129 97 2S 0.01030 -0.01085 -0.01861 0.00000 -0.00498 98 2PX 0.02800 0.00059 -0.03122 0.00000 -0.06540 99 2PY 0.04570 -0.02979 -0.03722 0.00000 -0.12442 100 2PZ 0.00000 0.00000 0.00000 0.02018 0.00000 101 3S -0.01455 0.02197 0.03752 0.00000 -0.00778 102 3PX -0.07082 -0.00164 0.07901 0.00000 0.16373 103 3PY -0.11272 0.07563 0.09425 0.00000 0.33373 104 3PZ 0.00000 0.00000 0.00000 -0.05134 0.00000 105 4S 0.00501 0.00307 0.00483 0.00000 -0.05340 106 4PX -0.02808 -0.00117 0.03644 0.00000 0.05488 107 4PY -0.04279 0.03454 0.03977 0.00000 0.11260 108 4PZ 0.00000 0.00000 0.00000 -0.02579 0.00000 109 5XX 0.00042 -0.00231 0.00062 0.00000 0.00005 110 5YY -0.00606 0.00398 0.00140 0.00000 0.02169 111 5ZZ 0.00415 -0.00144 -0.00237 0.00000 -0.00945 112 5XY -0.00707 0.00075 0.00450 0.00000 0.01969 113 5XZ 0.00000 0.00000 0.00000 -0.00184 0.00000 114 5YZ 0.00000 0.00000 0.00000 -0.00269 0.00000 115 7 Br 1S 0.00054 0.00094 0.00000 0.00103 -0.00075 116 2S -0.00302 -0.00610 0.00000 -0.00731 0.00165 117 3S 0.00274 0.00698 0.00000 0.00941 0.00236 118 4S 0.00517 0.01348 0.00000 0.01648 0.00880 119 5S 0.00838 -0.00972 0.00000 -0.01625 -0.02827 120 6S -0.01978 -0.00869 0.00000 -0.00317 -0.01350 121 7PX 0.00902 0.00797 0.00000 0.00992 -0.03036 122 7PY 0.00000 0.00000 -0.00279 0.00000 0.00000 123 7PZ 0.00858 0.00886 0.00000 0.00750 -0.01387 124 8PX -0.03062 -0.02404 0.00000 -0.03054 0.07900 125 8PY 0.00000 0.00000 0.00898 0.00000 0.00000 126 8PZ -0.02654 -0.02752 0.00000 -0.02313 0.05908 127 9PX 0.05519 0.04470 0.00000 0.05582 -0.13268 128 9PY 0.00000 0.00000 -0.01584 0.00000 0.00000 129 9PZ 0.04591 0.04960 0.00000 0.04244 -0.10956 130 10PX 0.04255 0.03193 0.00000 0.04267 -0.10145 131 10PY 0.00000 0.00000 -0.01344 0.00000 0.00000 132 10PZ 0.03834 0.04025 0.00000 0.03619 -0.07518 133 11XX -0.00103 -0.00418 0.00000 -0.00368 -0.00278 134 11YY -0.00302 -0.00372 0.00000 -0.00445 0.00774 135 11ZZ 0.00031 -0.00104 0.00000 -0.00411 -0.00502 136 11XY 0.00000 0.00000 -0.00086 0.00000 0.00000 137 11XZ 0.00360 0.00040 0.00000 0.00102 -0.01131 138 11YZ 0.00000 0.00000 -0.00114 0.00000 0.00000 139 12XX 0.00207 0.00268 0.00000 -0.00543 0.00133 140 12YY 0.00806 0.00256 0.00000 -0.00056 -0.00957 141 12ZZ -0.00303 -0.00749 0.00000 -0.00449 0.01188 142 12XY 0.00000 0.00000 0.00268 0.00000 0.00000 143 12XZ -0.01050 -0.00393 0.00000 -0.00558 0.02456 144 12YZ 0.00000 0.00000 0.00356 0.00000 0.00000 145 8 Br 1S 0.00054 0.00094 0.00000 -0.00103 -0.00075 146 2S -0.00302 -0.00610 0.00000 0.00731 0.00165 147 3S 0.00274 0.00698 0.00000 -0.00941 0.00236 148 4S 0.00517 0.01348 0.00000 -0.01648 0.00880 149 5S 0.00838 -0.00972 0.00000 0.01625 -0.02827 150 6S -0.01978 -0.00869 0.00000 0.00317 -0.01350 151 7PX 0.00902 0.00797 0.00000 -0.00992 -0.03036 152 7PY 0.00000 0.00000 -0.00279 0.00000 0.00000 153 7PZ -0.00858 -0.00886 0.00000 0.00750 0.01387 154 8PX -0.03062 -0.02404 0.00000 0.03054 0.07900 155 8PY 0.00000 0.00000 0.00898 0.00000 0.00000 156 8PZ 0.02654 0.02752 0.00000 -0.02313 -0.05908 157 9PX 0.05519 0.04470 0.00000 -0.05582 -0.13268 158 9PY 0.00000 0.00000 -0.01584 0.00000 0.00000 159 9PZ -0.04591 -0.04960 0.00000 0.04244 0.10956 160 10PX 0.04255 0.03193 0.00000 -0.04267 -0.10145 161 10PY 0.00000 0.00000 -0.01344 0.00000 0.00000 162 10PZ -0.03834 -0.04025 0.00000 0.03619 0.07518 163 11XX -0.00103 -0.00418 0.00000 0.00368 -0.00278 164 11YY -0.00302 -0.00372 0.00000 0.00445 0.00774 165 11ZZ 0.00031 -0.00104 0.00000 0.00411 -0.00502 166 11XY 0.00000 0.00000 -0.00086 0.00000 0.00000 167 11XZ -0.00360 -0.00040 0.00000 0.00102 0.01131 168 11YZ 0.00000 0.00000 0.00114 0.00000 0.00000 169 12XX 0.00207 0.00268 0.00000 0.00543 0.00133 170 12YY 0.00806 0.00256 0.00000 0.00056 -0.00957 171 12ZZ -0.00303 -0.00749 0.00000 0.00449 0.01188 172 12XY 0.00000 0.00000 0.00268 0.00000 0.00000 173 12XZ 0.01050 0.00393 0.00000 -0.00558 -0.02456 174 12YZ 0.00000 0.00000 -0.00356 0.00000 0.00000 26 27 28 29 30 26 3PX 0.18161 27 3PY 0.00000 0.25512 28 3PZ 0.00000 0.00000 0.13408 29 4S 0.02418 0.00000 0.00000 0.03382 30 4PX 0.01512 0.00000 0.00000 0.03075 0.04216 31 4PY 0.00000 -0.01302 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.01677 0.00000 0.00000 33 5XX 0.01209 0.00000 0.00000 -0.00722 -0.01456 34 5YY -0.02753 0.00000 0.00000 0.00883 0.02055 35 5ZZ 0.02855 0.00000 0.00000 0.00340 -0.00377 36 5XY 0.00000 -0.04602 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.01933 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00031 -0.00017 0.00000 0.00191 0.00097 40 2S -0.00135 0.00104 0.00000 -0.00794 -0.00421 41 2PX -0.00422 -0.00277 0.00000 -0.00058 -0.00459 42 2PY 0.00019 -0.00055 0.00000 0.01234 0.00420 43 2PZ 0.00000 0.00000 -0.00774 0.00000 0.00000 44 3S 0.00299 -0.00118 0.00000 0.00645 0.00358 45 3PX 0.01068 0.00741 0.00000 0.03307 0.02948 46 3PY -0.00008 0.00161 0.00000 -0.03840 -0.01517 47 3PZ 0.00000 0.00000 0.01943 0.00000 0.00000 48 4S 0.00685 -0.00648 0.00000 -0.00249 -0.00040 49 4PX 0.00479 0.00473 0.00000 0.01667 0.01375 50 4PY -0.00392 0.00096 0.00000 -0.01533 -0.00600 51 4PZ 0.00000 0.00000 0.01196 0.00000 0.00000 52 5XX -0.00002 0.00031 0.00000 -0.00128 -0.00076 53 5YY -0.00013 0.00011 0.00000 0.00261 0.00117 54 5ZZ -0.00038 0.00032 0.00000 -0.00042 -0.00003 55 5XY -0.00063 -0.00013 0.00000 0.00020 -0.00018 56 5XZ 0.00000 0.00000 0.00028 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00006 0.00000 0.00000 58 4 Cl 1S 0.00031 0.00017 0.00000 0.00191 0.00097 59 2S -0.00135 -0.00104 0.00000 -0.00794 -0.00421 60 2PX -0.00422 0.00277 0.00000 -0.00058 -0.00459 61 2PY -0.00019 -0.00055 0.00000 -0.01234 -0.00420 62 2PZ 0.00000 0.00000 -0.00774 0.00000 0.00000 63 3S 0.00299 0.00118 0.00000 0.00645 0.00358 64 3PX 0.01068 -0.00741 0.00000 0.03307 0.02948 65 3PY 0.00008 0.00161 0.00000 0.03840 0.01517 66 3PZ 0.00000 0.00000 0.01943 0.00000 0.00000 67 4S 0.00685 0.00648 0.00000 -0.00249 -0.00040 68 4PX 0.00479 -0.00473 0.00000 0.01667 0.01375 69 4PY 0.00392 0.00096 0.00000 0.01533 0.00600 70 4PZ 0.00000 0.00000 0.01196 0.00000 0.00000 71 5XX -0.00002 -0.00031 0.00000 -0.00128 -0.00076 72 5YY -0.00013 -0.00011 0.00000 0.00261 0.00117 73 5ZZ -0.00038 -0.00032 0.00000 -0.00042 -0.00003 74 5XY 0.00063 -0.00013 0.00000 -0.00020 0.00018 75 5XZ 0.00000 0.00000 0.00028 0.00000 0.00000 76 5YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 77 5 Cl 1S -0.00385 0.00676 0.00000 -0.00904 0.00065 78 2S 0.01659 -0.02893 0.00000 0.03437 -0.00213 79 2PX -0.00058 -0.08369 0.00000 -0.01001 -0.03238 80 2PY -0.07771 0.10021 0.00000 -0.01965 -0.01505 81 2PZ 0.00000 0.00000 -0.05232 0.00000 0.00000 82 3S -0.03298 0.05708 0.00000 -0.02993 0.00548 83 3PX 0.00230 0.20870 0.00000 0.06767 0.12219 84 3PY 0.19304 -0.24627 0.00000 0.05535 0.05433 85 3PZ 0.00000 0.00000 0.13235 0.00000 0.00000 86 4S 0.01535 -0.03226 0.00000 -0.00964 0.00622 87 4PX 0.00707 0.07861 0.00000 0.03333 0.05942 88 4PY 0.07253 -0.08150 0.00000 0.02326 0.02607 89 4PZ 0.00000 0.00000 0.06270 0.00000 0.00000 90 5XX 0.00458 0.00297 0.00000 0.00227 0.00323 91 5YY -0.01115 0.00864 0.00000 -0.00388 -0.00378 92 5ZZ 0.00356 -0.00566 0.00000 0.00079 -0.00020 93 5XY 0.00339 -0.01394 0.00000 -0.00003 -0.00221 94 5XZ 0.00000 0.00000 0.00404 0.00000 0.00000 95 5YZ 0.00000 0.00000 -0.00600 0.00000 0.00000 96 6 Cl 1S -0.00385 -0.00676 0.00000 -0.00904 0.00065 97 2S 0.01659 0.02893 0.00000 0.03437 -0.00213 98 2PX -0.00058 0.08369 0.00000 -0.01001 -0.03238 99 2PY 0.07771 0.10021 0.00000 0.01965 0.01505 100 2PZ 0.00000 0.00000 -0.05232 0.00000 0.00000 101 3S -0.03298 -0.05708 0.00000 -0.02993 0.00548 102 3PX 0.00230 -0.20870 0.00000 0.06767 0.12219 103 3PY -0.19304 -0.24627 0.00000 -0.05535 -0.05433 104 3PZ 0.00000 0.00000 0.13235 0.00000 0.00000 105 4S 0.01535 0.03226 0.00000 -0.00964 0.00622 106 4PX 0.00707 -0.07861 0.00000 0.03333 0.05942 107 4PY -0.07253 -0.08150 0.00000 -0.02326 -0.02607 108 4PZ 0.00000 0.00000 0.06270 0.00000 0.00000 109 5XX 0.00458 -0.00297 0.00000 0.00227 0.00323 110 5YY -0.01115 -0.00864 0.00000 -0.00388 -0.00378 111 5ZZ 0.00356 0.00566 0.00000 0.00079 -0.00020 112 5XY -0.00339 -0.01394 0.00000 0.00003 0.00221 113 5XZ 0.00000 0.00000 0.00404 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00600 0.00000 0.00000 115 7 Br 1S -0.00361 0.00000 -0.00221 -0.02206 -0.00787 116 2S 0.01994 0.00000 0.01430 0.10604 0.03672 117 3S -0.01848 0.00000 -0.01668 -0.07201 -0.02291 118 4S -0.02952 0.00000 -0.02747 -0.10685 -0.03202 119 5S 0.03045 0.00000 0.03119 0.00452 -0.00266 120 6S -0.04298 0.00000 -0.02156 -0.02959 -0.03016 121 7PX -0.01914 0.00000 -0.02135 0.04570 0.02446 122 7PY 0.00000 0.00661 0.00000 0.00000 0.00000 123 7PZ -0.01806 0.00000 -0.01476 0.01010 0.00684 124 8PX 0.05870 0.00000 0.07211 -0.03107 -0.02809 125 8PY 0.00000 -0.02331 0.00000 0.00000 0.00000 126 8PZ 0.06731 0.00000 0.05490 -0.00913 -0.00740 127 9PX -0.10680 0.00000 -0.13336 0.01265 0.03226 128 9PY 0.00000 0.04293 0.00000 0.00000 0.00000 129 9PZ -0.12607 0.00000 -0.10383 0.00844 0.00815 130 10PX -0.07356 0.00000 -0.08753 0.01818 0.03238 131 10PY 0.00000 0.02770 0.00000 0.00000 0.00000 132 10PZ -0.07787 0.00000 -0.07414 0.01208 0.01222 133 11XX 0.01218 0.00000 0.00515 0.04378 0.01670 134 11YY 0.01405 0.00000 0.01162 0.04461 0.01376 135 11ZZ 0.00211 0.00000 0.00617 0.04453 0.01434 136 11XY 0.00000 0.00280 0.00000 0.00000 0.00000 137 11XZ -0.00519 0.00000 -0.00720 -0.00713 -0.00296 138 11YZ 0.00000 0.00375 0.00000 0.00000 0.00000 139 12XX 0.00414 0.00000 0.00979 0.01770 0.00797 140 12YY 0.00726 0.00000 0.00559 0.01747 0.00848 141 12ZZ 0.02211 0.00000 0.01218 0.01608 0.00609 142 12XY 0.00000 -0.00361 0.00000 0.00000 0.00000 143 12XZ 0.00675 0.00000 0.00881 -0.00219 -0.00234 144 12YZ 0.00000 -0.00472 0.00000 0.00000 0.00000 145 8 Br 1S -0.00361 0.00000 0.00221 -0.02206 -0.00787 146 2S 0.01994 0.00000 -0.01430 0.10604 0.03672 147 3S -0.01848 0.00000 0.01668 -0.07201 -0.02291 148 4S -0.02952 0.00000 0.02747 -0.10685 -0.03202 149 5S 0.03045 0.00000 -0.03119 0.00452 -0.00266 150 6S -0.04298 0.00000 0.02156 -0.02959 -0.03016 151 7PX -0.01914 0.00000 0.02135 0.04570 0.02446 152 7PY 0.00000 0.00661 0.00000 0.00000 0.00000 153 7PZ 0.01806 0.00000 -0.01476 -0.01010 -0.00684 154 8PX 0.05870 0.00000 -0.07211 -0.03107 -0.02809 155 8PY 0.00000 -0.02331 0.00000 0.00000 0.00000 156 8PZ -0.06731 0.00000 0.05490 0.00913 0.00740 157 9PX -0.10680 0.00000 0.13336 0.01265 0.03226 158 9PY 0.00000 0.04293 0.00000 0.00000 0.00000 159 9PZ 0.12607 0.00000 -0.10383 -0.00844 -0.00815 160 10PX -0.07356 0.00000 0.08753 0.01818 0.03238 161 10PY 0.00000 0.02770 0.00000 0.00000 0.00000 162 10PZ 0.07787 0.00000 -0.07414 -0.01208 -0.01222 163 11XX 0.01218 0.00000 -0.00515 0.04378 0.01670 164 11YY 0.01405 0.00000 -0.01162 0.04461 0.01376 165 11ZZ 0.00211 0.00000 -0.00617 0.04453 0.01434 166 11XY 0.00000 0.00280 0.00000 0.00000 0.00000 167 11XZ 0.00519 0.00000 -0.00720 0.00713 0.00296 168 11YZ 0.00000 -0.00375 0.00000 0.00000 0.00000 169 12XX 0.00414 0.00000 -0.00979 0.01770 0.00797 170 12YY 0.00726 0.00000 -0.00559 0.01747 0.00848 171 12ZZ 0.02211 0.00000 -0.01218 0.01608 0.00609 172 12XY 0.00000 -0.00361 0.00000 0.00000 0.00000 173 12XZ -0.00675 0.00000 0.00881 0.00219 0.00234 174 12YZ 0.00000 0.00472 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.01473 32 4PZ 0.00000 0.01683 33 5XX 0.00000 0.00000 0.01234 34 5YY 0.00000 0.00000 -0.01134 0.01960 35 5ZZ 0.00000 0.00000 0.00406 -0.00821 0.01144 36 5XY 0.01477 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00957 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00143 0.00000 -0.00010 -0.00020 0.00014 40 2S -0.00497 0.00000 0.00035 0.00080 -0.00066 41 2PX 0.00087 0.00000 -0.00286 -0.00024 0.00328 42 2PY 0.00053 0.00000 -0.00180 -0.00093 0.00235 43 2PZ 0.00000 -0.00130 0.00000 0.00000 0.00000 44 3S 0.00261 0.00000 -0.00106 -0.00172 0.00184 45 3PX -0.00157 0.00000 0.00802 0.00086 -0.00941 46 3PY -0.00160 0.00000 0.00474 0.00226 -0.00579 47 3PZ 0.00000 0.00209 0.00000 0.00000 0.00000 48 4S -0.00299 0.00000 0.00148 -0.00163 0.00062 49 4PX 0.00088 0.00000 0.00444 -0.00013 -0.00486 50 4PY 0.00052 0.00000 0.00095 0.00201 -0.00250 51 4PZ 0.00000 0.00064 0.00000 0.00000 0.00000 52 5XX 0.00048 0.00000 0.00010 0.00005 -0.00008 53 5YY 0.00008 0.00000 -0.00017 -0.00006 0.00016 54 5ZZ 0.00003 0.00000 0.00002 0.00015 -0.00020 55 5XY 0.00038 0.00000 -0.00005 0.00011 0.00005 56 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 57 5YZ 0.00000 -0.00008 0.00000 0.00000 0.00000 58 4 Cl 1S -0.00143 0.00000 -0.00010 -0.00020 0.00014 59 2S 0.00497 0.00000 0.00035 0.00080 -0.00066 60 2PX -0.00087 0.00000 -0.00286 -0.00024 0.00328 61 2PY 0.00053 0.00000 0.00180 0.00093 -0.00235 62 2PZ 0.00000 -0.00130 0.00000 0.00000 0.00000 63 3S -0.00261 0.00000 -0.00106 -0.00172 0.00184 64 3PX 0.00157 0.00000 0.00802 0.00086 -0.00941 65 3PY -0.00160 0.00000 -0.00474 -0.00226 0.00579 66 3PZ 0.00000 0.00209 0.00000 0.00000 0.00000 67 4S 0.00299 0.00000 0.00148 -0.00163 0.00062 68 4PX -0.00088 0.00000 0.00444 -0.00013 -0.00486 69 4PY 0.00052 0.00000 -0.00095 -0.00201 0.00250 70 4PZ 0.00000 0.00064 0.00000 0.00000 0.00000 71 5XX -0.00048 0.00000 0.00010 0.00005 -0.00008 72 5YY -0.00008 0.00000 -0.00017 -0.00006 0.00016 73 5ZZ -0.00003 0.00000 0.00002 0.00015 -0.00020 74 5XY 0.00038 0.00000 0.00005 -0.00011 -0.00005 75 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00008 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00521 0.00000 -0.00073 0.00302 -0.00191 78 2S 0.01920 0.00000 0.00293 -0.01329 0.00809 79 2PX -0.00688 0.00000 0.02392 -0.03369 0.01137 80 2PY -0.02059 0.00000 0.00200 0.00884 -0.01649 81 2PZ 0.00000 -0.02471 0.00000 0.00000 0.00000 82 3S -0.01688 0.00000 -0.00540 0.02453 -0.01541 83 3PX 0.02802 0.00000 -0.06333 0.07727 -0.02903 84 3PY 0.06051 0.00000 0.00122 -0.00841 0.04485 85 3PZ 0.00000 0.08298 0.00000 0.00000 0.00000 86 4S -0.00940 0.00000 0.00032 0.00712 0.00032 87 4PX 0.01693 0.00000 -0.03002 0.03671 -0.01138 88 4PY 0.02839 0.00000 -0.00349 0.00075 0.01532 89 4PZ 0.00000 0.04144 0.00000 0.00000 0.00000 90 5XX 0.00155 0.00000 -0.00115 0.00095 0.00032 91 5YY -0.00213 0.00000 0.00011 0.00010 -0.00264 92 5ZZ 0.00068 0.00000 0.00067 -0.00121 0.00143 93 5XY 0.00061 0.00000 0.00213 -0.00250 0.00223 94 5XZ 0.00000 0.00124 0.00000 0.00000 0.00000 95 5YZ 0.00000 -0.00253 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00521 0.00000 -0.00073 0.00302 -0.00191 97 2S -0.01920 0.00000 0.00293 -0.01329 0.00809 98 2PX 0.00688 0.00000 0.02392 -0.03369 0.01137 99 2PY -0.02059 0.00000 -0.00200 -0.00884 0.01649 100 2PZ 0.00000 -0.02471 0.00000 0.00000 0.00000 101 3S 0.01688 0.00000 -0.00540 0.02453 -0.01541 102 3PX -0.02802 0.00000 -0.06333 0.07727 -0.02903 103 3PY 0.06051 0.00000 -0.00122 0.00841 -0.04485 104 3PZ 0.00000 0.08298 0.00000 0.00000 0.00000 105 4S 0.00940 0.00000 0.00032 0.00712 0.00032 106 4PX -0.01693 0.00000 -0.03002 0.03671 -0.01138 107 4PY 0.02839 0.00000 0.00349 -0.00075 -0.01532 108 4PZ 0.00000 0.04144 0.00000 0.00000 0.00000 109 5XX -0.00155 0.00000 -0.00115 0.00095 0.00032 110 5YY 0.00213 0.00000 0.00011 0.00010 -0.00264 111 5ZZ -0.00068 0.00000 0.00067 -0.00121 0.00143 112 5XY 0.00061 0.00000 -0.00213 0.00250 -0.00223 113 5XZ 0.00000 0.00124 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00253 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 -0.00821 0.00051 0.00079 0.00040 116 2S 0.00000 0.03908 -0.00185 -0.00522 -0.00001 117 3S 0.00000 -0.02603 0.00017 0.00624 -0.00358 118 4S 0.00000 -0.03841 -0.00075 0.01130 -0.00796 119 5S 0.00000 0.00078 0.00273 -0.00897 0.01527 120 6S 0.00000 -0.01809 0.00775 -0.00922 0.00579 121 7PX 0.00000 0.00938 -0.00007 0.00708 -0.00478 122 7PY -0.00044 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00385 -0.00591 0.00400 -0.00117 124 8PX 0.00000 -0.00775 -0.00149 -0.02052 0.01655 125 8PY -0.01940 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 -0.01484 0.01766 -0.01498 -0.00117 127 9PX 0.00000 0.00550 0.00330 0.03690 -0.03079 128 9PY 0.04398 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.02885 -0.03135 0.02813 0.00377 130 10PX 0.00000 0.00824 0.00029 0.02980 -0.02285 131 10PY 0.03336 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.02423 -0.02445 0.02160 0.00312 133 11XX 0.00000 0.01423 0.00141 -0.00279 0.00065 134 11YY 0.00000 0.01627 0.00032 -0.00407 0.00042 135 11ZZ 0.00000 0.01773 -0.00344 -0.00141 0.00131 136 11XY 0.00491 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 -0.00010 0.00086 0.00130 -0.00117 138 11YZ 0.00308 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00739 -0.00218 0.00065 0.00058 140 12YY 0.00000 0.00704 -0.00213 0.00058 0.00141 141 12ZZ 0.00000 0.00465 0.00273 -0.00386 0.00049 142 12XY -0.00003 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 -0.00016 -0.00129 -0.00203 0.00127 144 12YZ -0.00307 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00821 0.00051 0.00079 0.00040 146 2S 0.00000 -0.03908 -0.00185 -0.00522 -0.00001 147 3S 0.00000 0.02603 0.00017 0.00624 -0.00358 148 4S 0.00000 0.03841 -0.00075 0.01130 -0.00796 149 5S 0.00000 -0.00078 0.00273 -0.00897 0.01527 150 6S 0.00000 0.01809 0.00775 -0.00922 0.00579 151 7PX 0.00000 -0.00938 -0.00007 0.00708 -0.00478 152 7PY -0.00044 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00385 0.00591 -0.00400 0.00117 154 8PX 0.00000 0.00775 -0.00149 -0.02052 0.01655 155 8PY -0.01940 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 -0.01484 -0.01766 0.01498 0.00117 157 9PX 0.00000 -0.00550 0.00330 0.03690 -0.03079 158 9PY 0.04398 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.02885 0.03135 -0.02813 -0.00377 160 10PX 0.00000 -0.00824 0.00029 0.02980 -0.02285 161 10PY 0.03336 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.02423 0.02445 -0.02160 -0.00312 163 11XX 0.00000 -0.01423 0.00141 -0.00279 0.00065 164 11YY 0.00000 -0.01627 0.00032 -0.00407 0.00042 165 11ZZ 0.00000 -0.01773 -0.00344 -0.00141 0.00131 166 11XY 0.00491 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 -0.00010 -0.00086 -0.00130 0.00117 168 11YZ -0.00308 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 -0.00739 -0.00218 0.00065 0.00058 170 12YY 0.00000 -0.00704 -0.00213 0.00058 0.00141 171 12ZZ 0.00000 -0.00465 0.00273 -0.00386 0.00049 172 12XY -0.00003 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 -0.00016 0.00129 0.00203 -0.00127 174 12YZ 0.00307 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5XY 0.01982 37 5XZ 0.00000 0.01395 38 5YZ 0.00000 0.00000 0.01087 39 3 Cl 1S -0.00022 0.00000 0.00000 2.16061 40 2S 0.00096 0.00000 0.00000 -0.61776 2.38948 41 2PX -0.00130 0.00000 0.00000 -0.00206 0.00939 42 2PY -0.00044 0.00000 0.00000 -0.00341 0.01570 43 2PZ 0.00000 -0.00130 0.00118 0.00000 0.00000 44 3S -0.00176 0.00000 0.00000 0.04679 -0.44176 45 3PX 0.00382 0.00000 0.00000 0.00568 -0.02632 46 3PY 0.00118 0.00000 0.00000 0.00934 -0.04277 47 3PZ 0.00000 0.00299 -0.00331 0.00000 0.00000 48 4S -0.00241 0.00000 0.00000 0.07171 -0.29712 49 4PX 0.00278 0.00000 0.00000 0.00212 -0.01164 50 4PY 0.00078 0.00000 0.00000 0.00470 -0.02360 51 4PZ 0.00000 0.00226 -0.00179 0.00000 0.00000 52 5XX 0.00024 0.00000 0.00000 0.02263 -0.02587 53 5YY -0.00010 0.00000 0.00000 0.02347 -0.02987 54 5ZZ 0.00008 0.00000 0.00000 0.02226 -0.02416 55 5XY 0.00002 0.00000 0.00000 0.00092 -0.00426 56 5XZ 0.00000 0.00012 -0.00011 0.00000 0.00000 57 5YZ 0.00000 0.00014 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00022 0.00000 0.00000 -0.00001 0.00001 59 2S -0.00096 0.00000 0.00000 0.00001 0.00007 60 2PX 0.00130 0.00000 0.00000 0.00034 -0.00191 61 2PY -0.00044 0.00000 0.00000 0.00141 -0.00602 62 2PZ 0.00000 -0.00130 -0.00118 0.00000 0.00000 63 3S 0.00176 0.00000 0.00000 -0.00005 0.00001 64 3PX -0.00382 0.00000 0.00000 -0.00097 0.00550 65 3PY 0.00118 0.00000 0.00000 -0.00350 0.01542 66 3PZ 0.00000 0.00299 0.00331 0.00000 0.00000 67 4S 0.00241 0.00000 0.00000 0.00113 -0.00514 68 4PX -0.00278 0.00000 0.00000 -0.00085 0.00483 69 4PY 0.00078 0.00000 0.00000 -0.00055 0.00303 70 4PZ 0.00000 0.00226 0.00179 0.00000 0.00000 71 5XX -0.00024 0.00000 0.00000 0.00007 -0.00031 72 5YY 0.00010 0.00000 0.00000 -0.00008 0.00051 73 5ZZ -0.00008 0.00000 0.00000 0.00008 -0.00023 74 5XY 0.00002 0.00000 0.00000 0.00006 -0.00025 75 5XZ 0.00000 0.00012 0.00011 0.00000 0.00000 76 5YZ 0.00000 -0.00014 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00363 0.00000 0.00000 0.00001 0.00003 78 2S 0.01576 0.00000 0.00000 0.00003 -0.00032 79 2PX 0.00150 0.00000 0.00000 0.00002 -0.00026 80 2PY -0.03820 0.00000 0.00000 -0.00004 0.00025 81 2PZ 0.00000 0.01657 -0.02678 0.00000 0.00000 82 3S -0.03019 0.00000 0.00000 0.00017 -0.00056 83 3PX 0.00020 0.00000 0.00000 -0.00004 0.00050 84 3PY 0.08842 0.00000 0.00000 0.00010 -0.00064 85 3PZ 0.00000 -0.04173 0.06763 0.00000 0.00000 86 4S -0.00667 0.00000 0.00000 -0.00109 0.00386 87 4PX 0.00642 0.00000 0.00000 -0.00028 0.00131 88 4PY 0.03708 0.00000 0.00000 0.00014 -0.00051 89 4PZ 0.00000 -0.02220 0.03818 0.00000 0.00000 90 5XX 0.00125 0.00000 0.00000 0.00008 -0.00025 91 5YY -0.00296 0.00000 0.00000 0.00009 -0.00032 92 5ZZ 0.00159 0.00000 0.00000 0.00008 -0.00028 93 5XY 0.00243 0.00000 0.00000 0.00001 -0.00006 94 5XZ 0.00000 -0.00008 0.00130 0.00000 0.00000 95 5YZ 0.00000 0.00077 -0.00176 0.00000 0.00000 96 6 Cl 1S 0.00363 0.00000 0.00000 -0.00002 0.00004 97 2S -0.01576 0.00000 0.00000 0.00004 -0.00007 98 2PX -0.00150 0.00000 0.00000 0.00019 -0.00081 99 2PY -0.03820 0.00000 0.00000 0.00011 -0.00057 100 2PZ 0.00000 0.01657 0.02678 0.00000 0.00000 101 3S 0.03019 0.00000 0.00000 -0.00025 0.00093 102 3PX -0.00020 0.00000 0.00000 -0.00049 0.00187 103 3PY 0.08842 0.00000 0.00000 -0.00030 0.00148 104 3PZ 0.00000 -0.04173 -0.06763 0.00000 0.00000 105 4S 0.00667 0.00000 0.00000 0.00063 -0.00200 106 4PX -0.00642 0.00000 0.00000 -0.00038 0.00170 107 4PY 0.03708 0.00000 0.00000 -0.00006 0.00043 108 4PZ 0.00000 -0.02220 -0.03818 0.00000 0.00000 109 5XX -0.00125 0.00000 0.00000 -0.00004 0.00010 110 5YY 0.00296 0.00000 0.00000 -0.00006 0.00021 111 5ZZ -0.00159 0.00000 0.00000 -0.00004 0.00011 112 5XY 0.00243 0.00000 0.00000 0.00001 -0.00001 113 5XZ 0.00000 -0.00008 -0.00130 0.00000 0.00000 114 5YZ 0.00000 -0.00077 -0.00176 0.00000 0.00000 115 7 Br 1S 0.00000 -0.00055 0.00000 -0.00001 -0.00029 116 2S 0.00000 0.00538 0.00000 -0.00005 0.00160 117 3S 0.00000 -0.00873 0.00000 0.00017 -0.00145 118 4S 0.00000 -0.01611 0.00000 0.00021 -0.00214 119 5S 0.00000 0.01772 0.00000 -0.00110 0.00435 120 6S 0.00000 0.01187 0.00000 0.00290 -0.01077 121 7PX 0.00000 -0.00713 0.00000 -0.00039 0.00114 122 7PY 0.00526 0.00000 0.00374 -0.00031 0.00115 123 7PZ 0.00000 -0.00800 0.00000 0.00017 -0.00067 124 8PX 0.00000 0.02287 0.00000 0.00116 -0.00459 125 8PY -0.01691 0.00000 -0.01328 0.00092 -0.00414 126 8PZ 0.00000 0.02576 0.00000 -0.00054 0.00216 127 9PX 0.00000 -0.04178 0.00000 -0.00221 0.00921 128 9PY 0.03128 0.00000 0.02444 -0.00170 0.00790 129 9PZ 0.00000 -0.04746 0.00000 0.00094 -0.00385 130 10PX 0.00000 -0.03153 0.00000 -0.00020 0.00103 131 10PY 0.02472 0.00000 0.02151 -0.00111 0.00557 132 10PZ 0.00000 -0.03634 0.00000 0.00012 -0.00041 133 11XX 0.00000 0.00326 0.00000 -0.00012 0.00075 134 11YY 0.00000 0.00481 0.00000 -0.00016 0.00105 135 11ZZ 0.00000 0.00217 0.00000 -0.00008 0.00072 136 11XY -0.00020 0.00000 0.00105 -0.00003 -0.00009 137 11XZ 0.00000 -0.00213 0.00000 -0.00009 0.00045 138 11YZ 0.00102 0.00000 0.00097 -0.00003 0.00026 139 12XX 0.00000 0.00153 0.00000 -0.00042 0.00172 140 12YY 0.00000 0.00046 0.00000 -0.00042 0.00161 141 12ZZ 0.00000 0.00441 0.00000 -0.00039 0.00154 142 12XY 0.00024 0.00000 -0.00108 0.00000 0.00008 143 12XZ 0.00000 0.00256 0.00000 0.00007 -0.00032 144 12YZ -0.00199 0.00000 -0.00140 0.00019 -0.00095 145 8 Br 1S 0.00000 0.00055 0.00000 -0.00001 -0.00029 146 2S 0.00000 -0.00538 0.00000 -0.00005 0.00160 147 3S 0.00000 0.00873 0.00000 0.00017 -0.00145 148 4S 0.00000 0.01611 0.00000 0.00021 -0.00214 149 5S 0.00000 -0.01772 0.00000 -0.00110 0.00435 150 6S 0.00000 -0.01187 0.00000 0.00290 -0.01077 151 7PX 0.00000 0.00713 0.00000 -0.00039 0.00114 152 7PY 0.00526 0.00000 -0.00374 -0.00031 0.00115 153 7PZ 0.00000 -0.00800 0.00000 -0.00017 0.00067 154 8PX 0.00000 -0.02287 0.00000 0.00116 -0.00459 155 8PY -0.01691 0.00000 0.01328 0.00092 -0.00414 156 8PZ 0.00000 0.02576 0.00000 0.00054 -0.00216 157 9PX 0.00000 0.04178 0.00000 -0.00221 0.00921 158 9PY 0.03128 0.00000 -0.02444 -0.00170 0.00790 159 9PZ 0.00000 -0.04746 0.00000 -0.00094 0.00385 160 10PX 0.00000 0.03153 0.00000 -0.00020 0.00103 161 10PY 0.02472 0.00000 -0.02151 -0.00111 0.00557 162 10PZ 0.00000 -0.03634 0.00000 -0.00012 0.00041 163 11XX 0.00000 -0.00326 0.00000 -0.00012 0.00075 164 11YY 0.00000 -0.00481 0.00000 -0.00016 0.00105 165 11ZZ 0.00000 -0.00217 0.00000 -0.00008 0.00072 166 11XY -0.00020 0.00000 -0.00105 -0.00003 -0.00009 167 11XZ 0.00000 -0.00213 0.00000 0.00009 -0.00045 168 11YZ -0.00102 0.00000 0.00097 0.00003 -0.00026 169 12XX 0.00000 -0.00153 0.00000 -0.00042 0.00172 170 12YY 0.00000 -0.00046 0.00000 -0.00042 0.00161 171 12ZZ 0.00000 -0.00441 0.00000 -0.00039 0.00154 172 12XY 0.00024 0.00000 0.00108 0.00000 0.00008 173 12XZ 0.00000 0.00256 0.00000 -0.00007 0.00032 174 12YZ 0.00199 0.00000 -0.00140 -0.00019 0.00095 41 42 43 44 45 41 2PX 2.11309 42 2PY -0.01030 2.10198 43 2PZ 0.00000 0.00000 2.11791 44 3S -0.02140 -0.03580 0.00000 1.20476 45 3PX -0.32300 0.02843 0.00000 0.05536 0.97422 46 3PY 0.02833 -0.29234 0.00000 0.09487 -0.07674 47 3PZ 0.00000 0.00000 -0.33552 0.00000 0.00000 48 4S -0.03196 -0.05259 0.00000 0.50872 0.09019 49 4PX -0.20380 0.03692 0.00000 0.03474 0.46754 50 4PY 0.03832 -0.16060 0.00000 0.06289 -0.09856 51 4PZ 0.00000 0.00000 -0.22767 0.00000 0.00000 52 5XX 0.00825 -0.00436 0.00000 -0.01561 -0.02282 53 5YY -0.00232 0.01438 0.00000 -0.00760 0.00383 54 5ZZ -0.00300 -0.00440 0.00000 -0.01882 0.00716 55 5XY 0.01071 0.00705 0.00000 0.00822 -0.02893 56 5XZ 0.00000 0.00000 0.00616 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.01064 0.00000 0.00000 58 4 Cl 1S 0.00034 -0.00141 0.00000 -0.00005 -0.00097 59 2S -0.00191 0.00602 0.00000 0.00001 0.00550 60 2PX -0.00271 0.00053 0.00000 0.00282 0.00651 61 2PY -0.00053 0.01853 0.00000 0.01520 0.00154 62 2PZ 0.00000 0.00000 -0.00565 0.00000 0.00000 63 3S 0.00282 -0.01520 0.00000 0.00054 -0.00685 64 3PX 0.00651 -0.00154 0.00000 -0.00685 -0.01346 65 3PY 0.00151 -0.04852 0.00000 -0.03618 -0.00406 66 3PZ 0.00000 0.00000 0.01385 0.00000 0.00000 67 4S 0.01946 -0.00678 0.00000 0.01117 -0.05564 68 4PX 0.00263 -0.00870 0.00000 -0.00987 -0.01330 69 4PY 0.00848 -0.02755 0.00000 -0.01123 -0.02325 70 4PZ 0.00000 0.00000 0.01565 0.00000 0.00000 71 5XX -0.00035 -0.00102 0.00000 0.00090 0.00118 72 5YY -0.00127 0.00268 0.00000 -0.00191 0.00354 73 5ZZ -0.00022 -0.00036 0.00000 0.00064 0.00091 74 5XY -0.00035 0.00094 0.00000 0.00092 0.00085 75 5XZ 0.00000 0.00000 -0.00017 0.00000 0.00000 76 5YZ 0.00000 0.00000 -0.00117 0.00000 0.00000 77 5 Cl 1S -0.00002 -0.00004 0.00000 0.00017 0.00004 78 2S 0.00026 0.00025 0.00000 -0.00056 -0.00050 79 2PX 0.00005 0.00007 0.00000 -0.00020 -0.00018 80 2PY -0.00007 -0.00093 0.00000 -0.00028 0.00014 81 2PZ 0.00000 0.00000 -0.00112 0.00000 0.00000 82 3S 0.00020 -0.00028 0.00000 0.00081 -0.00041 83 3PX -0.00018 -0.00014 0.00000 0.00041 0.00100 84 3PY 0.00009 0.00242 0.00000 0.00078 -0.00006 85 3PZ 0.00000 0.00000 0.00282 0.00000 0.00000 86 4S -0.00316 -0.00199 0.00000 -0.00176 0.00565 87 4PX -0.00003 -0.00060 0.00000 -0.00057 -0.00213 88 4PY 0.00109 0.00163 0.00000 0.00033 -0.00273 89 4PZ 0.00000 0.00000 0.00255 0.00000 0.00000 90 5XX 0.00002 0.00000 0.00000 0.00004 0.00005 91 5YY 0.00027 0.00002 0.00000 0.00015 -0.00048 92 5ZZ 0.00019 0.00019 0.00000 0.00011 -0.00049 93 5XY 0.00013 -0.00010 0.00000 -0.00005 -0.00026 94 5XZ 0.00000 0.00000 -0.00011 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00013 0.00000 0.00000 96 6 Cl 1S -0.00019 -0.00011 0.00000 -0.00025 0.00049 97 2S 0.00081 0.00057 0.00000 0.00093 -0.00187 98 2PX 0.00095 0.00086 0.00000 0.00223 -0.00273 99 2PY 0.00086 0.00095 0.00000 0.00107 -0.00213 100 2PZ 0.00000 0.00000 -0.00188 0.00000 0.00000 101 3S -0.00223 -0.00107 0.00000 -0.00177 0.00603 102 3PX -0.00273 -0.00213 0.00000 -0.00603 0.00859 103 3PY -0.00228 -0.00246 0.00000 -0.00274 0.00545 104 3PZ 0.00000 0.00000 0.00506 0.00000 0.00000 105 4S -0.00199 -0.00229 0.00000 0.00020 0.00230 106 4PX -0.00142 -0.00239 0.00000 -0.00445 0.00090 107 4PY -0.00207 -0.00184 0.00000 -0.00107 0.00522 108 4PZ 0.00000 0.00000 0.00295 0.00000 0.00000 109 5XX 0.00014 0.00015 0.00000 0.00007 -0.00020 110 5YY -0.00009 -0.00004 0.00000 -0.00012 0.00049 111 5ZZ 0.00013 0.00018 0.00000 0.00011 -0.00018 112 5XY 0.00004 0.00008 0.00000 -0.00004 -0.00023 113 5XZ 0.00000 0.00000 -0.00027 0.00000 0.00000 114 5YZ 0.00000 0.00000 -0.00021 0.00000 0.00000 115 7 Br 1S 0.00070 0.00049 -0.00064 -0.00078 -0.00170 116 2S -0.00452 -0.00289 0.00436 0.00361 0.01106 117 3S 0.00512 0.00298 -0.00526 -0.00229 -0.01261 118 4S 0.01013 0.00578 -0.00990 -0.00269 -0.02539 119 5S -0.00497 -0.01238 0.00358 -0.00269 0.00603 120 6S -0.02437 0.01602 0.02751 0.00466 0.08237 121 7PX -0.00347 -0.00294 0.00293 -0.00502 0.00943 122 7PY -0.00270 -0.00059 0.00141 -0.00348 0.00715 123 7PZ 0.00260 0.00154 -0.00107 0.00215 -0.00675 124 8PX 0.01055 0.00924 -0.00896 0.01299 -0.02781 125 8PY 0.00845 0.00204 -0.00465 0.00925 -0.02249 126 8PZ -0.00806 -0.00497 0.00352 -0.00618 0.02087 127 9PX -0.02005 -0.01781 0.01693 -0.02243 0.05172 128 9PY -0.01584 -0.00381 0.00939 -0.01601 0.04241 129 9PZ 0.01511 0.00974 -0.00684 0.01078 -0.03888 130 10PX -0.01917 -0.00974 0.01999 -0.01141 0.05776 131 10PY -0.01683 -0.00440 0.00618 -0.01447 0.04423 132 10PZ 0.01765 0.00235 -0.00989 0.00482 -0.04939 133 11XX -0.00262 -0.00218 0.00335 0.00155 0.00637 134 11YY -0.00247 -0.00082 0.00217 0.00109 0.00607 135 11ZZ -0.00177 -0.00091 0.00167 0.00200 0.00418 136 11XY -0.00114 -0.00032 0.00092 -0.00049 0.00295 137 11XZ 0.00084 0.00033 -0.00015 -0.00106 -0.00205 138 11YZ 0.00076 0.00013 -0.00022 -0.00015 -0.00195 139 12XX 0.00277 -0.00047 -0.00350 -0.00010 -0.01010 140 12YY 0.00261 -0.00440 -0.00189 0.00107 -0.00934 141 12ZZ -0.00053 -0.00291 0.00023 0.00021 -0.00014 142 12XY 0.00236 0.00025 -0.00282 -0.00109 -0.00627 143 12XZ -0.00153 -0.00147 -0.00061 0.00209 0.00277 144 12YZ -0.00093 0.00043 0.00023 0.00248 0.00236 145 8 Br 1S 0.00070 0.00049 0.00064 -0.00078 -0.00170 146 2S -0.00452 -0.00289 -0.00436 0.00361 0.01106 147 3S 0.00512 0.00298 0.00526 -0.00229 -0.01261 148 4S 0.01013 0.00578 0.00990 -0.00269 -0.02539 149 5S -0.00497 -0.01238 -0.00358 -0.00269 0.00603 150 6S -0.02437 0.01602 -0.02751 0.00466 0.08237 151 7PX -0.00347 -0.00294 -0.00293 -0.00502 0.00943 152 7PY -0.00270 -0.00059 -0.00141 -0.00348 0.00715 153 7PZ -0.00260 -0.00154 -0.00107 -0.00215 0.00675 154 8PX 0.01055 0.00924 0.00896 0.01299 -0.02781 155 8PY 0.00845 0.00204 0.00465 0.00925 -0.02249 156 8PZ 0.00806 0.00497 0.00352 0.00618 -0.02087 157 9PX -0.02005 -0.01781 -0.01693 -0.02243 0.05172 158 9PY -0.01584 -0.00381 -0.00939 -0.01601 0.04241 159 9PZ -0.01511 -0.00974 -0.00684 -0.01078 0.03888 160 10PX -0.01917 -0.00974 -0.01999 -0.01141 0.05776 161 10PY -0.01683 -0.00440 -0.00618 -0.01447 0.04423 162 10PZ -0.01765 -0.00235 -0.00989 -0.00482 0.04939 163 11XX -0.00262 -0.00218 -0.00335 0.00155 0.00637 164 11YY -0.00247 -0.00082 -0.00217 0.00109 0.00607 165 11ZZ -0.00177 -0.00091 -0.00167 0.00200 0.00418 166 11XY -0.00114 -0.00032 -0.00092 -0.00049 0.00295 167 11XZ -0.00084 -0.00033 -0.00015 0.00106 0.00205 168 11YZ -0.00076 -0.00013 -0.00022 0.00015 0.00195 169 12XX 0.00277 -0.00047 0.00350 -0.00010 -0.01010 170 12YY 0.00261 -0.00440 0.00189 0.00107 -0.00934 171 12ZZ -0.00053 -0.00291 -0.00023 0.00021 -0.00014 172 12XY 0.00236 0.00025 0.00282 -0.00109 -0.00627 173 12XZ 0.00153 0.00147 -0.00061 -0.00209 -0.00277 174 12YZ 0.00093 -0.00043 0.00023 -0.00248 -0.00236 46 47 48 49 50 46 3PY 0.88997 47 3PZ 0.00000 1.00396 48 4S 0.13349 0.00000 0.24311 49 4PX -0.09217 0.00000 0.03975 0.23007 50 4PY 0.36367 0.00000 0.05667 -0.06952 0.15614 51 4PZ 0.00000 0.53412 0.00000 0.00000 0.00000 52 5XX 0.01070 0.00000 -0.00548 -0.01156 0.00554 53 5YY -0.04034 0.00000 -0.00613 0.00414 -0.01624 54 5ZZ 0.01176 0.00000 -0.00420 0.00241 0.00368 55 5XY -0.02044 0.00000 -0.00125 -0.01217 -0.00580 56 5XZ 0.00000 -0.01625 0.00000 0.00000 0.00000 57 5YZ 0.00000 -0.02800 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00350 0.00000 0.00113 -0.00085 0.00055 59 2S -0.01542 0.00000 -0.00514 0.00483 -0.00303 60 2PX -0.00151 0.00000 0.01946 0.00263 -0.00848 61 2PY -0.04852 0.00000 0.00678 0.00870 -0.02755 62 2PZ 0.00000 0.01385 0.00000 0.00000 0.00000 63 3S 0.03618 0.00000 0.01117 -0.00987 0.01123 64 3PX 0.00406 0.00000 -0.05564 -0.01330 0.02325 65 3PY 0.12816 0.00000 -0.02817 -0.02244 0.07290 66 3PZ 0.00000 -0.03189 0.00000 0.00000 0.00000 67 4S 0.02817 0.00000 0.00368 -0.02814 0.01332 68 4PX 0.02244 0.00000 -0.02814 -0.01166 0.02074 69 4PY 0.07290 0.00000 -0.01332 -0.02074 0.04096 70 4PZ 0.00000 -0.04549 0.00000 0.00000 0.00000 71 5XX 0.00166 0.00000 0.00233 0.00076 -0.00014 72 5YY -0.00660 0.00000 -0.00259 0.00159 -0.00189 73 5ZZ 0.00045 0.00000 0.00019 0.00059 0.00000 74 5XY -0.00263 0.00000 -0.00110 0.00070 -0.00100 75 5XZ 0.00000 0.00064 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00268 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00010 0.00000 -0.00109 0.00028 0.00014 78 2S -0.00064 0.00000 0.00386 -0.00131 -0.00051 79 2PX -0.00009 0.00000 0.00316 -0.00003 -0.00109 80 2PY 0.00242 0.00000 -0.00199 0.00060 0.00163 81 2PZ 0.00000 0.00282 0.00000 0.00000 0.00000 82 3S 0.00078 0.00000 -0.00176 0.00057 0.00033 83 3PX 0.00006 0.00000 -0.00565 -0.00213 0.00273 84 3PY -0.00626 0.00000 0.00511 -0.00173 -0.00423 85 3PZ 0.00000 -0.00705 0.00000 0.00000 0.00000 86 4S 0.00511 0.00000 0.00344 0.00163 0.00051 87 4PX 0.00173 0.00000 -0.00163 -0.00272 0.00175 88 4PY -0.00423 0.00000 0.00051 -0.00175 -0.00197 89 4PZ 0.00000 -0.00650 0.00000 0.00000 0.00000 90 5XX -0.00002 0.00000 -0.00027 0.00004 0.00006 91 5YY -0.00006 0.00000 -0.00035 -0.00004 0.00010 92 5ZZ -0.00042 0.00000 0.00004 -0.00024 -0.00016 93 5XY 0.00023 0.00000 0.00045 -0.00019 0.00001 94 5XZ 0.00000 0.00026 0.00000 0.00000 0.00000 95 5YZ 0.00000 -0.00035 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00030 0.00000 0.00063 0.00038 0.00006 97 2S -0.00148 0.00000 -0.00200 -0.00170 -0.00043 98 2PX -0.00228 0.00000 0.00199 -0.00142 -0.00207 99 2PY -0.00246 0.00000 0.00229 -0.00239 -0.00184 100 2PZ 0.00000 0.00506 0.00000 0.00000 0.00000 101 3S 0.00274 0.00000 0.00020 0.00445 0.00107 102 3PX 0.00545 0.00000 -0.00230 0.00090 0.00522 103 3PY 0.00649 0.00000 -0.00599 0.00695 0.00458 104 3PZ 0.00000 -0.01367 0.00000 0.00000 0.00000 105 4S 0.00599 0.00000 -0.00055 0.00191 0.00253 106 4PX 0.00695 0.00000 -0.00191 -0.00136 0.00445 107 4PY 0.00458 0.00000 -0.00253 0.00445 0.00242 108 4PZ 0.00000 -0.00759 0.00000 0.00000 0.00000 109 5XX -0.00036 0.00000 0.00038 -0.00029 -0.00020 110 5YY 0.00012 0.00000 -0.00033 0.00050 0.00012 111 5ZZ -0.00046 0.00000 0.00013 -0.00016 -0.00025 112 5XY -0.00017 0.00000 -0.00004 -0.00010 0.00002 113 5XZ 0.00000 0.00069 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00054 0.00000 0.00000 0.00000 115 7 Br 1S -0.00135 0.00152 0.00538 -0.00318 -0.00078 116 2S 0.00817 -0.01029 -0.02550 0.01632 0.00424 117 3S -0.00872 0.01232 0.01661 -0.01293 -0.00383 118 4S -0.01468 0.02468 0.02444 -0.02192 -0.00600 119 5S 0.03416 -0.00480 0.00410 -0.00035 0.01246 120 6S -0.05345 -0.08599 0.00206 0.03770 -0.02426 121 7PX 0.00756 -0.00790 0.00767 0.00032 0.00216 122 7PY 0.00148 -0.00372 0.00001 0.00430 0.00160 123 7PZ -0.00379 0.00271 -0.00211 -0.00262 -0.00140 124 8PX -0.02392 0.02363 -0.00224 -0.01154 -0.01003 125 8PY -0.00563 0.01288 0.01371 -0.01554 -0.00445 126 8PZ 0.01276 -0.00951 0.00362 0.01153 0.00303 127 9PX 0.04651 -0.04391 -0.00390 0.02561 0.02050 128 9PY 0.01130 -0.02682 -0.03024 0.02976 0.00808 129 9PZ -0.02571 0.01918 -0.00606 -0.02245 -0.00574 130 10PX 0.02395 -0.05590 -0.00108 0.02816 0.01041 131 10PY 0.00891 -0.01509 -0.02247 0.02846 0.00529 132 10PZ -0.00431 0.02473 -0.00492 -0.02648 0.00224 133 11XX 0.00640 -0.00780 -0.00891 0.00797 0.00218 134 11YY 0.00298 -0.00474 -0.01124 0.00747 0.00170 135 11ZZ 0.00316 -0.00345 -0.01124 0.00593 0.00216 136 11XY 0.00081 -0.00238 0.00392 0.00073 -0.00003 137 11XZ -0.00072 0.00032 -0.00180 0.00000 0.00002 138 11YZ -0.00032 0.00058 -0.00301 -0.00017 0.00036 139 12XX 0.00471 0.01124 -0.00417 -0.00338 0.00259 140 12YY 0.01372 0.00748 -0.00218 -0.00363 0.00590 141 12ZZ 0.01040 0.00236 -0.00211 0.00172 0.00398 142 12XY -0.00130 0.00792 -0.00123 -0.00295 0.00000 143 12XZ 0.00324 0.00154 0.00137 0.00086 0.00058 144 12YZ -0.00085 -0.00086 0.00313 0.00058 -0.00098 145 8 Br 1S -0.00135 -0.00152 0.00538 -0.00318 -0.00078 146 2S 0.00817 0.01029 -0.02550 0.01632 0.00424 147 3S -0.00872 -0.01232 0.01661 -0.01293 -0.00383 148 4S -0.01468 -0.02468 0.02444 -0.02192 -0.00600 149 5S 0.03416 0.00480 0.00410 -0.00035 0.01246 150 6S -0.05345 0.08599 0.00206 0.03770 -0.02426 151 7PX 0.00756 0.00790 0.00767 0.00032 0.00216 152 7PY 0.00148 0.00372 0.00001 0.00430 0.00160 153 7PZ 0.00379 0.00271 0.00211 0.00262 0.00140 154 8PX -0.02392 -0.02363 -0.00224 -0.01154 -0.01003 155 8PY -0.00563 -0.01288 0.01371 -0.01554 -0.00445 156 8PZ -0.01276 -0.00951 -0.00362 -0.01153 -0.00303 157 9PX 0.04651 0.04391 -0.00390 0.02561 0.02050 158 9PY 0.01130 0.02682 -0.03024 0.02976 0.00808 159 9PZ 0.02571 0.01918 0.00606 0.02245 0.00574 160 10PX 0.02395 0.05590 -0.00108 0.02816 0.01041 161 10PY 0.00891 0.01509 -0.02247 0.02846 0.00529 162 10PZ 0.00431 0.02473 0.00492 0.02648 -0.00224 163 11XX 0.00640 0.00780 -0.00891 0.00797 0.00218 164 11YY 0.00298 0.00474 -0.01124 0.00747 0.00170 165 11ZZ 0.00316 0.00345 -0.01124 0.00593 0.00216 166 11XY 0.00081 0.00238 0.00392 0.00073 -0.00003 167 11XZ 0.00072 0.00032 0.00180 0.00000 -0.00002 168 11YZ 0.00032 0.00058 0.00301 0.00017 -0.00036 169 12XX 0.00471 -0.01124 -0.00417 -0.00338 0.00259 170 12YY 0.01372 -0.00748 -0.00218 -0.00363 0.00590 171 12ZZ 0.01040 -0.00236 -0.00211 0.00172 0.00398 172 12XY -0.00130 -0.00792 -0.00123 -0.00295 0.00000 173 12XZ -0.00324 0.00154 -0.00137 -0.00086 -0.00058 174 12YZ 0.00085 -0.00086 -0.00313 -0.00058 0.00098 51 52 53 54 55 51 4PZ 0.28646 52 5XX 0.00000 0.00144 53 5YY 0.00000 0.00009 0.00264 54 5ZZ 0.00000 0.00077 0.00005 0.00114 55 5XY 0.00000 0.00037 0.00095 -0.00075 0.00169 56 5XZ -0.00861 0.00000 0.00000 0.00000 0.00000 57 5YZ -0.01476 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00007 -0.00008 0.00008 -0.00006 59 2S 0.00000 -0.00031 0.00051 -0.00023 0.00025 60 2PX 0.00000 -0.00035 -0.00127 -0.00022 0.00035 61 2PY 0.00000 0.00102 -0.00268 0.00036 0.00094 62 2PZ 0.01565 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00090 -0.00191 0.00064 -0.00092 64 3PX 0.00000 0.00118 0.00354 0.00091 -0.00085 65 3PY 0.00000 -0.00166 0.00660 -0.00045 -0.00263 66 3PZ -0.04549 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00233 -0.00259 0.00019 0.00110 68 4PX 0.00000 0.00076 0.00159 0.00059 -0.00070 69 4PY 0.00000 0.00014 0.00189 0.00000 -0.00100 70 4PZ -0.03907 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 -0.00001 -0.00028 0.00002 -0.00004 72 5YY 0.00000 -0.00028 0.00091 -0.00018 0.00012 73 5ZZ 0.00000 0.00002 -0.00018 0.00007 -0.00009 74 5XY 0.00000 0.00004 -0.00012 0.00009 -0.00009 75 5XZ 0.00091 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00055 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00008 0.00009 0.00008 -0.00001 78 2S 0.00000 -0.00025 -0.00032 -0.00028 0.00006 79 2PX 0.00000 -0.00002 -0.00027 -0.00019 0.00013 80 2PY 0.00000 0.00000 0.00002 0.00019 0.00010 81 2PZ 0.00255 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00004 0.00015 0.00011 0.00005 83 3PX 0.00000 -0.00005 0.00048 0.00049 -0.00026 84 3PY 0.00000 -0.00002 -0.00006 -0.00042 -0.00023 85 3PZ -0.00650 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 -0.00027 -0.00035 0.00004 -0.00045 87 4PX 0.00000 -0.00004 0.00004 0.00024 -0.00019 88 4PY 0.00000 0.00006 0.00010 -0.00016 -0.00001 89 4PZ -0.00498 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00004 0.00001 0.00001 0.00000 91 5YY 0.00000 0.00001 0.00003 0.00002 0.00003 92 5ZZ 0.00000 0.00001 0.00002 -0.00001 0.00002 93 5XY 0.00000 0.00000 -0.00003 -0.00002 0.00001 94 5XZ 0.00015 0.00000 0.00000 0.00000 0.00000 95 5YZ -0.00016 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 -0.00004 -0.00006 -0.00004 0.00001 97 2S 0.00000 0.00010 0.00021 0.00011 -0.00001 98 2PX 0.00000 -0.00014 0.00009 -0.00013 -0.00004 99 2PY 0.00000 -0.00015 0.00004 -0.00018 -0.00008 100 2PZ 0.00295 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00007 -0.00012 0.00011 -0.00004 102 3PX 0.00000 0.00020 -0.00049 0.00018 0.00023 103 3PY 0.00000 0.00036 -0.00012 0.00046 0.00017 104 3PZ -0.00759 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00038 -0.00033 0.00013 -0.00004 106 4PX 0.00000 0.00029 -0.00050 0.00016 0.00010 107 4PY 0.00000 0.00020 -0.00012 0.00025 -0.00002 108 4PZ -0.00419 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 -0.00003 0.00000 -0.00003 0.00000 110 5YY 0.00000 0.00000 0.00001 0.00002 0.00001 111 5ZZ 0.00000 -0.00003 0.00002 -0.00002 0.00000 112 5XY 0.00000 0.00000 0.00001 0.00000 0.00001 113 5XZ 0.00039 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00031 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00271 -0.00004 -0.00022 -0.00039 0.00024 116 2S -0.01477 0.00013 0.00101 0.00197 -0.00128 117 3S 0.01325 -0.00003 -0.00057 -0.00146 0.00110 118 4S 0.02329 0.00006 -0.00080 -0.00232 0.00193 119 5S -0.00448 0.00042 -0.00183 0.00088 -0.00113 120 6S -0.04255 -0.00283 0.00334 -0.00022 -0.00144 121 7PX -0.00333 -0.00032 -0.00096 -0.00052 0.00045 122 7PY -0.00268 0.00020 -0.00058 -0.00020 0.00011 123 7PZ 0.00251 -0.00043 0.00017 0.00007 -0.00024 124 8PX 0.01509 -0.00045 0.00096 -0.00027 -0.00072 125 8PY 0.00605 -0.00132 0.00063 -0.00040 -0.00025 126 8PZ -0.00589 0.00079 -0.00033 -0.00015 0.00040 127 9PX -0.02997 0.00123 -0.00135 0.00114 0.00091 128 9PY -0.01165 0.00260 -0.00082 0.00104 0.00040 129 9PZ 0.01064 -0.00123 0.00070 0.00020 -0.00046 130 10PX -0.03364 0.00030 -0.00028 0.00077 0.00040 131 10PY -0.00569 0.00180 -0.00068 0.00094 -0.00006 132 10PZ 0.01303 -0.00012 -0.00035 0.00024 0.00004 133 11XX -0.00739 -0.00002 0.00019 0.00081 -0.00065 134 11YY -0.00674 0.00011 0.00056 0.00085 -0.00049 135 11ZZ -0.00621 0.00005 0.00042 0.00088 -0.00061 136 11XY -0.00171 -0.00023 -0.00026 -0.00018 -0.00006 137 11XZ 0.00000 0.00013 0.00026 0.00002 0.00022 138 11YZ 0.00046 0.00019 0.00019 0.00015 0.00006 139 12XX 0.00414 0.00029 -0.00009 0.00026 0.00008 140 12YY 0.00235 0.00038 -0.00068 0.00042 -0.00024 141 12ZZ -0.00039 0.00038 -0.00032 0.00030 -0.00007 142 12XY 0.00445 0.00015 0.00005 -0.00005 0.00023 143 12XZ 0.00127 -0.00016 -0.00032 0.00014 -0.00059 144 12YZ -0.00063 -0.00030 0.00004 -0.00005 -0.00016 145 8 Br 1S -0.00271 -0.00004 -0.00022 -0.00039 0.00024 146 2S 0.01477 0.00013 0.00101 0.00197 -0.00128 147 3S -0.01325 -0.00003 -0.00057 -0.00146 0.00110 148 4S -0.02329 0.00006 -0.00080 -0.00232 0.00193 149 5S 0.00448 0.00042 -0.00183 0.00088 -0.00113 150 6S 0.04255 -0.00283 0.00334 -0.00022 -0.00144 151 7PX 0.00333 -0.00032 -0.00096 -0.00052 0.00045 152 7PY 0.00268 0.00020 -0.00058 -0.00020 0.00011 153 7PZ 0.00251 0.00043 -0.00017 -0.00007 0.00024 154 8PX -0.01509 -0.00045 0.00096 -0.00027 -0.00072 155 8PY -0.00605 -0.00132 0.00063 -0.00040 -0.00025 156 8PZ -0.00589 -0.00079 0.00033 0.00015 -0.00040 157 9PX 0.02997 0.00123 -0.00135 0.00114 0.00091 158 9PY 0.01165 0.00260 -0.00082 0.00104 0.00040 159 9PZ 0.01064 0.00123 -0.00070 -0.00020 0.00046 160 10PX 0.03364 0.00030 -0.00028 0.00077 0.00040 161 10PY 0.00569 0.00180 -0.00068 0.00094 -0.00006 162 10PZ 0.01303 0.00012 0.00035 -0.00024 -0.00004 163 11XX 0.00739 -0.00002 0.00019 0.00081 -0.00065 164 11YY 0.00674 0.00011 0.00056 0.00085 -0.00049 165 11ZZ 0.00621 0.00005 0.00042 0.00088 -0.00061 166 11XY 0.00171 -0.00023 -0.00026 -0.00018 -0.00006 167 11XZ 0.00000 -0.00013 -0.00026 -0.00002 -0.00022 168 11YZ 0.00046 -0.00019 -0.00019 -0.00015 -0.00006 169 12XX -0.00414 0.00029 -0.00009 0.00026 0.00008 170 12YY -0.00235 0.00038 -0.00068 0.00042 -0.00024 171 12ZZ 0.00039 0.00038 -0.00032 0.00030 -0.00007 172 12XY -0.00445 0.00015 0.00005 -0.00005 0.00023 173 12XZ 0.00127 0.00016 0.00032 -0.00014 0.00059 174 12YZ -0.00063 0.00030 -0.00004 0.00005 0.00016 56 57 58 59 60 56 5XZ 0.00032 57 5YZ 0.00050 0.00084 58 4 Cl 1S 0.00000 0.00000 2.16061 59 2S 0.00000 0.00000 -0.61776 2.38948 60 2PX 0.00000 0.00000 -0.00206 0.00939 2.11309 61 2PY 0.00000 0.00000 0.00341 -0.01570 0.01030 62 2PZ -0.00017 0.00117 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.04679 -0.44176 -0.02140 64 3PX 0.00000 0.00000 0.00568 -0.02632 -0.32300 65 3PY 0.00000 0.00000 -0.00934 0.04277 -0.02833 66 3PZ 0.00064 -0.00268 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.07171 -0.29712 -0.03196 68 4PX 0.00000 0.00000 0.00212 -0.01164 -0.20380 69 4PY 0.00000 0.00000 -0.00470 0.02360 -0.03832 70 4PZ 0.00091 -0.00055 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.02263 -0.02587 0.00825 72 5YY 0.00000 0.00000 0.02347 -0.02987 -0.00232 73 5ZZ 0.00000 0.00000 0.02226 -0.02416 -0.00300 74 5XY 0.00000 0.00000 -0.00092 0.00426 -0.01071 75 5XZ 0.00001 0.00007 0.00000 0.00000 0.00000 76 5YZ -0.00007 -0.00021 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00002 0.00004 -0.00019 78 2S 0.00000 0.00000 0.00004 -0.00007 0.00081 79 2PX 0.00000 0.00000 0.00019 -0.00081 0.00095 80 2PY 0.00000 0.00000 -0.00011 0.00057 -0.00086 81 2PZ 0.00011 0.00013 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 -0.00025 0.00093 -0.00223 83 3PX 0.00000 0.00000 -0.00049 0.00187 -0.00273 84 3PY 0.00000 0.00000 0.00030 -0.00148 0.00228 85 3PZ -0.00026 -0.00035 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00063 -0.00200 -0.00199 87 4PX 0.00000 0.00000 -0.00038 0.00170 -0.00142 88 4PY 0.00000 0.00000 0.00006 -0.00043 0.00207 89 4PZ -0.00015 -0.00016 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 -0.00004 0.00010 0.00014 91 5YY 0.00000 0.00000 -0.00006 0.00021 -0.00009 92 5ZZ 0.00000 0.00000 -0.00004 0.00011 0.00013 93 5XY 0.00000 0.00000 -0.00001 0.00001 -0.00004 94 5XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 95 5YZ 0.00001 0.00001 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00001 0.00003 -0.00002 97 2S 0.00000 0.00000 0.00003 -0.00032 0.00026 98 2PX 0.00000 0.00000 0.00002 -0.00026 0.00005 99 2PY 0.00000 0.00000 0.00004 -0.00025 0.00007 100 2PZ 0.00027 0.00021 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00017 -0.00056 0.00020 102 3PX 0.00000 0.00000 -0.00004 0.00050 -0.00018 103 3PY 0.00000 0.00000 -0.00010 0.00064 -0.00009 104 3PZ -0.00069 -0.00054 0.00000 0.00000 0.00000 105 4S 0.00000 0.00000 -0.00109 0.00386 -0.00316 106 4PX 0.00000 0.00000 -0.00028 0.00131 -0.00003 107 4PY 0.00000 0.00000 -0.00014 0.00051 -0.00109 108 4PZ -0.00039 -0.00031 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00008 -0.00025 0.00002 110 5YY 0.00000 0.00000 0.00009 -0.00032 0.00027 111 5ZZ 0.00000 0.00000 0.00008 -0.00028 0.00019 112 5XY 0.00000 0.00000 -0.00001 0.00006 -0.00013 113 5XZ 0.00001 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 115 7 Br 1S 0.00008 -0.00018 -0.00001 -0.00029 0.00070 116 2S -0.00035 0.00092 -0.00005 0.00160 -0.00452 117 3S 0.00016 -0.00073 0.00017 -0.00145 0.00512 118 4S 0.00015 -0.00128 0.00021 -0.00214 0.01013 119 5S -0.00009 -0.00008 -0.00110 0.00435 -0.00497 120 6S 0.00162 0.00277 0.00290 -0.01077 -0.02437 121 7PX -0.00045 -0.00054 -0.00039 0.00114 -0.00347 122 7PY -0.00036 -0.00016 0.00031 -0.00115 0.00270 123 7PZ 0.00024 0.00023 0.00017 -0.00067 0.00260 124 8PX 0.00136 0.00111 0.00116 -0.00459 0.01055 125 8PY 0.00125 0.00046 -0.00092 0.00414 -0.00845 126 8PZ -0.00086 -0.00057 -0.00054 0.00216 -0.00806 127 9PX -0.00245 -0.00179 -0.00221 0.00921 -0.02005 128 9PY -0.00228 -0.00075 0.00170 -0.00790 0.01584 129 9PZ 0.00161 0.00096 0.00094 -0.00385 0.01511 130 10PX -0.00135 -0.00051 -0.00020 0.00103 -0.01917 131 10PY -0.00204 -0.00082 0.00111 -0.00557 0.01683 132 10PZ 0.00103 0.00039 0.00012 -0.00041 0.01765 133 11XX -0.00012 0.00042 -0.00012 0.00075 -0.00262 134 11YY -0.00015 0.00040 -0.00016 0.00105 -0.00247 135 11ZZ -0.00013 0.00038 -0.00008 0.00072 -0.00177 136 11XY 0.00001 0.00002 0.00003 0.00009 0.00114 137 11XZ -0.00006 -0.00005 -0.00009 0.00045 0.00084 138 11YZ -0.00002 0.00000 0.00003 -0.00026 -0.00076 139 12XX -0.00031 -0.00033 -0.00042 0.00172 0.00277 140 12YY -0.00020 -0.00017 -0.00042 0.00161 0.00261 141 12ZZ -0.00024 -0.00011 -0.00039 0.00154 -0.00053 142 12XY -0.00013 -0.00020 0.00000 -0.00008 -0.00236 143 12XZ 0.00018 0.00016 0.00007 -0.00032 -0.00153 144 12YZ 0.00014 0.00009 -0.00019 0.00095 0.00093 145 8 Br 1S -0.00008 0.00018 -0.00001 -0.00029 0.00070 146 2S 0.00035 -0.00092 -0.00005 0.00160 -0.00452 147 3S -0.00016 0.00073 0.00017 -0.00145 0.00512 148 4S -0.00015 0.00128 0.00021 -0.00214 0.01013 149 5S 0.00009 0.00008 -0.00110 0.00435 -0.00497 150 6S -0.00162 -0.00277 0.00290 -0.01077 -0.02437 151 7PX 0.00045 0.00054 -0.00039 0.00114 -0.00347 152 7PY 0.00036 0.00016 0.00031 -0.00115 0.00270 153 7PZ 0.00024 0.00023 -0.00017 0.00067 -0.00260 154 8PX -0.00136 -0.00111 0.00116 -0.00459 0.01055 155 8PY -0.00125 -0.00046 -0.00092 0.00414 -0.00845 156 8PZ -0.00086 -0.00057 0.00054 -0.00216 0.00806 157 9PX 0.00245 0.00179 -0.00221 0.00921 -0.02005 158 9PY 0.00228 0.00075 0.00170 -0.00790 0.01584 159 9PZ 0.00161 0.00096 -0.00094 0.00385 -0.01511 160 10PX 0.00135 0.00051 -0.00020 0.00103 -0.01917 161 10PY 0.00204 0.00082 0.00111 -0.00557 0.01683 162 10PZ 0.00103 0.00039 -0.00012 0.00041 -0.01765 163 11XX 0.00012 -0.00042 -0.00012 0.00075 -0.00262 164 11YY 0.00015 -0.00040 -0.00016 0.00105 -0.00247 165 11ZZ 0.00013 -0.00038 -0.00008 0.00072 -0.00177 166 11XY -0.00001 -0.00002 0.00003 0.00009 0.00114 167 11XZ -0.00006 -0.00005 0.00009 -0.00045 -0.00084 168 11YZ -0.00002 0.00000 -0.00003 0.00026 0.00076 169 12XX 0.00031 0.00033 -0.00042 0.00172 0.00277 170 12YY 0.00020 0.00017 -0.00042 0.00161 0.00261 171 12ZZ 0.00024 0.00011 -0.00039 0.00154 -0.00053 172 12XY 0.00013 0.00020 0.00000 -0.00008 -0.00236 173 12XZ 0.00018 0.00016 -0.00007 0.00032 0.00153 174 12YZ 0.00014 0.00009 0.00019 -0.00095 -0.00093 61 62 63 64 65 61 2PY 2.10198 62 2PZ 0.00000 2.11791 63 3S 0.03580 0.00000 1.20476 64 3PX -0.02843 0.00000 0.05536 0.97422 65 3PY -0.29234 0.00000 -0.09487 0.07674 0.88997 66 3PZ 0.00000 -0.33552 0.00000 0.00000 0.00000 67 4S 0.05259 0.00000 0.50872 0.09019 -0.13349 68 4PX -0.03692 0.00000 0.03474 0.46754 0.09217 69 4PY -0.16060 0.00000 -0.06289 0.09856 0.36367 70 4PZ 0.00000 -0.22767 0.00000 0.00000 0.00000 71 5XX 0.00436 0.00000 -0.01561 -0.02282 -0.01070 72 5YY -0.01438 0.00000 -0.00760 0.00383 0.04034 73 5ZZ 0.00440 0.00000 -0.01882 0.00716 -0.01176 74 5XY 0.00705 0.00000 -0.00822 0.02893 -0.02044 75 5XZ 0.00000 0.00616 0.00000 0.00000 0.00000 76 5YZ 0.00000 -0.01064 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00011 0.00000 -0.00025 0.00049 -0.00030 78 2S -0.00057 0.00000 0.00093 -0.00187 0.00148 79 2PX -0.00086 0.00000 0.00223 -0.00273 0.00228 80 2PY 0.00095 0.00000 -0.00107 0.00213 -0.00246 81 2PZ 0.00000 -0.00188 0.00000 0.00000 0.00000 82 3S 0.00107 0.00000 -0.00177 0.00603 -0.00274 83 3PX 0.00213 0.00000 -0.00603 0.00859 -0.00545 84 3PY -0.00246 0.00000 0.00274 -0.00545 0.00649 85 3PZ 0.00000 0.00506 0.00000 0.00000 0.00000 86 4S 0.00229 0.00000 0.00020 0.00230 -0.00599 87 4PX 0.00239 0.00000 -0.00445 0.00090 -0.00695 88 4PY -0.00184 0.00000 0.00107 -0.00522 0.00458 89 4PZ 0.00000 0.00295 0.00000 0.00000 0.00000 90 5XX -0.00015 0.00000 0.00007 -0.00020 0.00036 91 5YY 0.00004 0.00000 -0.00012 0.00049 -0.00012 92 5ZZ -0.00018 0.00000 0.00011 -0.00018 0.00046 93 5XY 0.00008 0.00000 0.00004 0.00023 -0.00017 94 5XZ 0.00000 -0.00027 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00021 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00004 0.00000 0.00017 0.00004 -0.00010 97 2S -0.00025 0.00000 -0.00056 -0.00050 0.00064 98 2PX -0.00007 0.00000 -0.00020 -0.00018 0.00009 99 2PY -0.00093 0.00000 0.00028 -0.00014 0.00242 100 2PZ 0.00000 -0.00112 0.00000 0.00000 0.00000 101 3S 0.00028 0.00000 0.00081 -0.00041 -0.00078 102 3PX 0.00014 0.00000 0.00041 0.00100 -0.00006 103 3PY 0.00242 0.00000 -0.00078 0.00006 -0.00626 104 3PZ 0.00000 0.00282 0.00000 0.00000 0.00000 105 4S 0.00199 0.00000 -0.00176 0.00565 -0.00511 106 4PX 0.00060 0.00000 -0.00057 -0.00213 -0.00173 107 4PY 0.00163 0.00000 -0.00033 0.00273 -0.00423 108 4PZ 0.00000 0.00255 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00004 0.00005 0.00002 110 5YY -0.00002 0.00000 0.00015 -0.00048 0.00006 111 5ZZ -0.00019 0.00000 0.00011 -0.00049 0.00042 112 5XY -0.00010 0.00000 0.00005 0.00026 0.00023 113 5XZ 0.00000 -0.00011 0.00000 0.00000 0.00000 114 5YZ 0.00000 -0.00013 0.00000 0.00000 0.00000 115 7 Br 1S -0.00049 -0.00064 -0.00078 -0.00170 0.00135 116 2S 0.00289 0.00436 0.00361 0.01106 -0.00817 117 3S -0.00298 -0.00526 -0.00229 -0.01261 0.00872 118 4S -0.00578 -0.00990 -0.00269 -0.02539 0.01468 119 5S 0.01238 0.00358 -0.00269 0.00603 -0.03416 120 6S -0.01602 0.02751 0.00466 0.08237 0.05345 121 7PX 0.00294 0.00293 -0.00502 0.00943 -0.00756 122 7PY -0.00059 -0.00141 0.00348 -0.00715 0.00148 123 7PZ -0.00154 -0.00107 0.00215 -0.00675 0.00379 124 8PX -0.00924 -0.00896 0.01299 -0.02781 0.02392 125 8PY 0.00204 0.00465 -0.00925 0.02249 -0.00563 126 8PZ 0.00497 0.00352 -0.00618 0.02087 -0.01276 127 9PX 0.01781 0.01693 -0.02243 0.05172 -0.04651 128 9PY -0.00381 -0.00939 0.01601 -0.04241 0.01130 129 9PZ -0.00974 -0.00684 0.01078 -0.03888 0.02571 130 10PX 0.00974 0.01999 -0.01141 0.05776 -0.02395 131 10PY -0.00440 -0.00618 0.01447 -0.04423 0.00891 132 10PZ -0.00235 -0.00989 0.00482 -0.04939 0.00431 133 11XX 0.00218 0.00335 0.00155 0.00637 -0.00640 134 11YY 0.00082 0.00217 0.00109 0.00607 -0.00298 135 11ZZ 0.00091 0.00167 0.00200 0.00418 -0.00316 136 11XY -0.00032 -0.00092 0.00049 -0.00295 0.00081 137 11XZ -0.00033 -0.00015 -0.00106 -0.00205 0.00072 138 11YZ 0.00013 0.00022 0.00015 0.00195 -0.00032 139 12XX 0.00047 -0.00350 -0.00010 -0.01010 -0.00471 140 12YY 0.00440 -0.00189 0.00107 -0.00934 -0.01372 141 12ZZ 0.00291 0.00023 0.00021 -0.00014 -0.01040 142 12XY 0.00025 0.00282 0.00109 0.00627 -0.00130 143 12XZ 0.00147 -0.00061 0.00209 0.00277 -0.00324 144 12YZ 0.00043 -0.00023 -0.00248 -0.00236 -0.00085 145 8 Br 1S -0.00049 0.00064 -0.00078 -0.00170 0.00135 146 2S 0.00289 -0.00436 0.00361 0.01106 -0.00817 147 3S -0.00298 0.00526 -0.00229 -0.01261 0.00872 148 4S -0.00578 0.00990 -0.00269 -0.02539 0.01468 149 5S 0.01238 -0.00358 -0.00269 0.00603 -0.03416 150 6S -0.01602 -0.02751 0.00466 0.08237 0.05345 151 7PX 0.00294 -0.00293 -0.00502 0.00943 -0.00756 152 7PY -0.00059 0.00141 0.00348 -0.00715 0.00148 153 7PZ 0.00154 -0.00107 -0.00215 0.00675 -0.00379 154 8PX -0.00924 0.00896 0.01299 -0.02781 0.02392 155 8PY 0.00204 -0.00465 -0.00925 0.02249 -0.00563 156 8PZ -0.00497 0.00352 0.00618 -0.02087 0.01276 157 9PX 0.01781 -0.01693 -0.02243 0.05172 -0.04651 158 9PY -0.00381 0.00939 0.01601 -0.04241 0.01130 159 9PZ 0.00974 -0.00684 -0.01078 0.03888 -0.02571 160 10PX 0.00974 -0.01999 -0.01141 0.05776 -0.02395 161 10PY -0.00440 0.00618 0.01447 -0.04423 0.00891 162 10PZ 0.00235 -0.00989 -0.00482 0.04939 -0.00431 163 11XX 0.00218 -0.00335 0.00155 0.00637 -0.00640 164 11YY 0.00082 -0.00217 0.00109 0.00607 -0.00298 165 11ZZ 0.00091 -0.00167 0.00200 0.00418 -0.00316 166 11XY -0.00032 0.00092 0.00049 -0.00295 0.00081 167 11XZ 0.00033 -0.00015 0.00106 0.00205 -0.00072 168 11YZ -0.00013 0.00022 -0.00015 -0.00195 0.00032 169 12XX 0.00047 0.00350 -0.00010 -0.01010 -0.00471 170 12YY 0.00440 0.00189 0.00107 -0.00934 -0.01372 171 12ZZ 0.00291 -0.00023 0.00021 -0.00014 -0.01040 172 12XY 0.00025 -0.00282 0.00109 0.00627 -0.00130 173 12XZ -0.00147 -0.00061 -0.00209 -0.00277 0.00324 174 12YZ -0.00043 -0.00023 0.00248 0.00236 0.00085 66 67 68 69 70 66 3PZ 1.00396 67 4S 0.00000 0.24311 68 4PX 0.00000 0.03975 0.23007 69 4PY 0.00000 -0.05667 0.06952 0.15614 70 4PZ 0.53412 0.00000 0.00000 0.00000 0.28646 71 5XX 0.00000 -0.00548 -0.01156 -0.00554 0.00000 72 5YY 0.00000 -0.00613 0.00414 0.01624 0.00000 73 5ZZ 0.00000 -0.00420 0.00241 -0.00368 0.00000 74 5XY 0.00000 0.00125 0.01217 -0.00580 0.00000 75 5XZ -0.01625 0.00000 0.00000 0.00000 -0.00861 76 5YZ 0.02800 0.00000 0.00000 0.00000 0.01476 77 5 Cl 1S 0.00000 0.00063 0.00038 -0.00006 0.00000 78 2S 0.00000 -0.00200 -0.00170 0.00043 0.00000 79 2PX 0.00000 0.00199 -0.00142 0.00207 0.00000 80 2PY 0.00000 -0.00229 0.00239 -0.00184 0.00000 81 2PZ 0.00506 0.00000 0.00000 0.00000 0.00295 82 3S 0.00000 0.00020 0.00445 -0.00107 0.00000 83 3PX 0.00000 -0.00230 0.00090 -0.00522 0.00000 84 3PY 0.00000 0.00599 -0.00695 0.00458 0.00000 85 3PZ -0.01367 0.00000 0.00000 0.00000 -0.00759 86 4S 0.00000 -0.00055 0.00191 -0.00253 0.00000 87 4PX 0.00000 -0.00191 -0.00136 -0.00445 0.00000 88 4PY 0.00000 0.00253 -0.00445 0.00242 0.00000 89 4PZ -0.00759 0.00000 0.00000 0.00000 -0.00419 90 5XX 0.00000 0.00038 -0.00029 0.00020 0.00000 91 5YY 0.00000 -0.00033 0.00050 -0.00012 0.00000 92 5ZZ 0.00000 0.00013 -0.00016 0.00025 0.00000 93 5XY 0.00000 0.00004 0.00010 0.00002 0.00000 94 5XZ 0.00069 0.00000 0.00000 0.00000 0.00039 95 5YZ -0.00054 0.00000 0.00000 0.00000 -0.00031 96 6 Cl 1S 0.00000 -0.00109 0.00028 -0.00014 0.00000 97 2S 0.00000 0.00386 -0.00131 0.00051 0.00000 98 2PX 0.00000 0.00316 -0.00003 0.00109 0.00000 99 2PY 0.00000 0.00199 -0.00060 0.00163 0.00000 100 2PZ 0.00282 0.00000 0.00000 0.00000 0.00255 101 3S 0.00000 -0.00176 0.00057 -0.00033 0.00000 102 3PX 0.00000 -0.00565 -0.00213 -0.00273 0.00000 103 3PY 0.00000 -0.00511 0.00173 -0.00423 0.00000 104 3PZ -0.00705 0.00000 0.00000 0.00000 -0.00650 105 4S 0.00000 0.00344 0.00163 -0.00051 0.00000 106 4PX 0.00000 -0.00163 -0.00272 -0.00175 0.00000 107 4PY 0.00000 -0.00051 0.00175 -0.00197 0.00000 108 4PZ -0.00650 0.00000 0.00000 0.00000 -0.00498 109 5XX 0.00000 -0.00027 0.00004 -0.00006 0.00000 110 5YY 0.00000 -0.00035 -0.00004 -0.00010 0.00000 111 5ZZ 0.00000 0.00004 -0.00024 0.00016 0.00000 112 5XY 0.00000 -0.00045 0.00019 0.00001 0.00000 113 5XZ 0.00026 0.00000 0.00000 0.00000 0.00015 114 5YZ 0.00035 0.00000 0.00000 0.00000 0.00016 115 7 Br 1S 0.00152 0.00538 -0.00318 0.00078 0.00271 116 2S -0.01029 -0.02550 0.01632 -0.00424 -0.01477 117 3S 0.01232 0.01661 -0.01293 0.00383 0.01325 118 4S 0.02468 0.02444 -0.02192 0.00600 0.02329 119 5S -0.00480 0.00410 -0.00035 -0.01246 -0.00448 120 6S -0.08599 0.00206 0.03770 0.02426 -0.04255 121 7PX -0.00790 0.00767 0.00032 -0.00216 -0.00333 122 7PY 0.00372 -0.00001 -0.00430 0.00160 0.00268 123 7PZ 0.00271 -0.00211 -0.00262 0.00140 0.00251 124 8PX 0.02363 -0.00224 -0.01154 0.01003 0.01509 125 8PY -0.01288 -0.01371 0.01554 -0.00445 -0.00605 126 8PZ -0.00951 0.00362 0.01153 -0.00303 -0.00589 127 9PX -0.04391 -0.00390 0.02561 -0.02050 -0.02997 128 9PY 0.02682 0.03024 -0.02976 0.00808 0.01165 129 9PZ 0.01918 -0.00606 -0.02245 0.00574 0.01064 130 10PX -0.05590 -0.00108 0.02816 -0.01041 -0.03364 131 10PY 0.01509 0.02247 -0.02846 0.00529 0.00569 132 10PZ 0.02473 -0.00492 -0.02648 -0.00224 0.01303 133 11XX -0.00780 -0.00891 0.00797 -0.00218 -0.00739 134 11YY -0.00474 -0.01124 0.00747 -0.00170 -0.00674 135 11ZZ -0.00345 -0.01124 0.00593 -0.00216 -0.00621 136 11XY 0.00238 -0.00392 -0.00073 -0.00003 0.00171 137 11XZ 0.00032 -0.00180 0.00000 -0.00002 0.00000 138 11YZ -0.00058 0.00301 0.00017 0.00036 -0.00046 139 12XX 0.01124 -0.00417 -0.00338 -0.00259 0.00414 140 12YY 0.00748 -0.00218 -0.00363 -0.00590 0.00235 141 12ZZ 0.00236 -0.00211 0.00172 -0.00398 -0.00039 142 12XY -0.00792 0.00123 0.00295 0.00000 -0.00445 143 12XZ 0.00154 0.00137 0.00086 -0.00058 0.00127 144 12YZ 0.00086 -0.00313 -0.00058 -0.00098 0.00063 145 8 Br 1S -0.00152 0.00538 -0.00318 0.00078 -0.00271 146 2S 0.01029 -0.02550 0.01632 -0.00424 0.01477 147 3S -0.01232 0.01661 -0.01293 0.00383 -0.01325 148 4S -0.02468 0.02444 -0.02192 0.00600 -0.02329 149 5S 0.00480 0.00410 -0.00035 -0.01246 0.00448 150 6S 0.08599 0.00206 0.03770 0.02426 0.04255 151 7PX 0.00790 0.00767 0.00032 -0.00216 0.00333 152 7PY -0.00372 -0.00001 -0.00430 0.00160 -0.00268 153 7PZ 0.00271 0.00211 0.00262 -0.00140 0.00251 154 8PX -0.02363 -0.00224 -0.01154 0.01003 -0.01509 155 8PY 0.01288 -0.01371 0.01554 -0.00445 0.00605 156 8PZ -0.00951 -0.00362 -0.01153 0.00303 -0.00589 157 9PX 0.04391 -0.00390 0.02561 -0.02050 0.02997 158 9PY -0.02682 0.03024 -0.02976 0.00808 -0.01165 159 9PZ 0.01918 0.00606 0.02245 -0.00574 0.01064 160 10PX 0.05590 -0.00108 0.02816 -0.01041 0.03364 161 10PY -0.01509 0.02247 -0.02846 0.00529 -0.00569 162 10PZ 0.02473 0.00492 0.02648 0.00224 0.01303 163 11XX 0.00780 -0.00891 0.00797 -0.00218 0.00739 164 11YY 0.00474 -0.01124 0.00747 -0.00170 0.00674 165 11ZZ 0.00345 -0.01124 0.00593 -0.00216 0.00621 166 11XY -0.00238 -0.00392 -0.00073 -0.00003 -0.00171 167 11XZ 0.00032 0.00180 0.00000 0.00002 0.00000 168 11YZ -0.00058 -0.00301 -0.00017 -0.00036 -0.00046 169 12XX -0.01124 -0.00417 -0.00338 -0.00259 -0.00414 170 12YY -0.00748 -0.00218 -0.00363 -0.00590 -0.00235 171 12ZZ -0.00236 -0.00211 0.00172 -0.00398 0.00039 172 12XY 0.00792 0.00123 0.00295 0.00000 0.00445 173 12XZ 0.00154 -0.00137 -0.00086 0.00058 0.00127 174 12YZ 0.00086 0.00313 0.00058 0.00098 0.00063 71 72 73 74 75 71 5XX 0.00144 72 5YY 0.00009 0.00264 73 5ZZ 0.00077 0.00005 0.00114 74 5XY -0.00037 -0.00095 0.00075 0.00169 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00032 76 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00050 77 5 Cl 1S -0.00004 -0.00006 -0.00004 -0.00001 0.00000 78 2S 0.00010 0.00021 0.00011 0.00001 0.00000 79 2PX -0.00014 0.00009 -0.00013 0.00004 0.00000 80 2PY 0.00015 -0.00004 0.00018 -0.00008 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00027 82 3S 0.00007 -0.00012 0.00011 0.00004 0.00000 83 3PX 0.00020 -0.00049 0.00018 -0.00023 0.00000 84 3PY -0.00036 0.00012 -0.00046 0.00017 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00069 86 4S 0.00038 -0.00033 0.00013 0.00004 0.00000 87 4PX 0.00029 -0.00050 0.00016 -0.00010 0.00000 88 4PY -0.00020 0.00012 -0.00025 -0.00002 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00039 90 5XX -0.00003 0.00000 -0.00003 0.00000 0.00000 91 5YY 0.00000 0.00001 0.00002 -0.00001 0.00000 92 5ZZ -0.00003 0.00002 -0.00002 0.00000 0.00000 93 5XY 0.00000 -0.00001 0.00000 0.00001 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00008 0.00009 0.00008 0.00001 0.00000 97 2S -0.00025 -0.00032 -0.00028 -0.00006 0.00000 98 2PX -0.00002 -0.00027 -0.00019 -0.00013 0.00000 99 2PY 0.00000 -0.00002 -0.00019 0.00010 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00011 101 3S 0.00004 0.00015 0.00011 -0.00005 0.00000 102 3PX -0.00005 0.00048 0.00049 0.00026 0.00000 103 3PY 0.00002 0.00006 0.00042 -0.00023 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00026 105 4S -0.00027 -0.00035 0.00004 0.00045 0.00000 106 4PX -0.00004 0.00004 0.00024 0.00019 0.00000 107 4PY -0.00006 -0.00010 0.00016 -0.00001 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 109 5XX 0.00004 0.00001 0.00001 0.00000 0.00000 110 5YY 0.00001 0.00003 0.00002 -0.00003 0.00000 111 5ZZ 0.00001 0.00002 -0.00001 -0.00002 0.00000 112 5XY 0.00000 0.00003 0.00002 0.00001 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 114 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 115 7 Br 1S -0.00004 -0.00022 -0.00039 -0.00024 0.00008 116 2S 0.00013 0.00101 0.00197 0.00128 -0.00035 117 3S -0.00003 -0.00057 -0.00146 -0.00110 0.00016 118 4S 0.00006 -0.00080 -0.00232 -0.00193 0.00015 119 5S 0.00042 -0.00183 0.00088 0.00113 -0.00009 120 6S -0.00283 0.00334 -0.00022 0.00144 0.00162 121 7PX -0.00032 -0.00096 -0.00052 -0.00045 -0.00045 122 7PY -0.00020 0.00058 0.00020 0.00011 0.00036 123 7PZ -0.00043 0.00017 0.00007 0.00024 0.00024 124 8PX -0.00045 0.00096 -0.00027 0.00072 0.00136 125 8PY 0.00132 -0.00063 0.00040 -0.00025 -0.00125 126 8PZ 0.00079 -0.00033 -0.00015 -0.00040 -0.00086 127 9PX 0.00123 -0.00135 0.00114 -0.00091 -0.00245 128 9PY -0.00260 0.00082 -0.00104 0.00040 0.00228 129 9PZ -0.00123 0.00070 0.00020 0.00046 0.00161 130 10PX 0.00030 -0.00028 0.00077 -0.00040 -0.00135 131 10PY -0.00180 0.00068 -0.00094 -0.00006 0.00204 132 10PZ -0.00012 -0.00035 0.00024 -0.00004 0.00103 133 11XX -0.00002 0.00019 0.00081 0.00065 -0.00012 134 11YY 0.00011 0.00056 0.00085 0.00049 -0.00015 135 11ZZ 0.00005 0.00042 0.00088 0.00061 -0.00013 136 11XY 0.00023 0.00026 0.00018 -0.00006 -0.00001 137 11XZ 0.00013 0.00026 0.00002 -0.00022 -0.00006 138 11YZ -0.00019 -0.00019 -0.00015 0.00006 0.00002 139 12XX 0.00029 -0.00009 0.00026 -0.00008 -0.00031 140 12YY 0.00038 -0.00068 0.00042 0.00024 -0.00020 141 12ZZ 0.00038 -0.00032 0.00030 0.00007 -0.00024 142 12XY -0.00015 -0.00005 0.00005 0.00023 0.00013 143 12XZ -0.00016 -0.00032 0.00014 0.00059 0.00018 144 12YZ 0.00030 -0.00004 0.00005 -0.00016 -0.00014 145 8 Br 1S -0.00004 -0.00022 -0.00039 -0.00024 -0.00008 146 2S 0.00013 0.00101 0.00197 0.00128 0.00035 147 3S -0.00003 -0.00057 -0.00146 -0.00110 -0.00016 148 4S 0.00006 -0.00080 -0.00232 -0.00193 -0.00015 149 5S 0.00042 -0.00183 0.00088 0.00113 0.00009 150 6S -0.00283 0.00334 -0.00022 0.00144 -0.00162 151 7PX -0.00032 -0.00096 -0.00052 -0.00045 0.00045 152 7PY -0.00020 0.00058 0.00020 0.00011 -0.00036 153 7PZ 0.00043 -0.00017 -0.00007 -0.00024 0.00024 154 8PX -0.00045 0.00096 -0.00027 0.00072 -0.00136 155 8PY 0.00132 -0.00063 0.00040 -0.00025 0.00125 156 8PZ -0.00079 0.00033 0.00015 0.00040 -0.00086 157 9PX 0.00123 -0.00135 0.00114 -0.00091 0.00245 158 9PY -0.00260 0.00082 -0.00104 0.00040 -0.00228 159 9PZ 0.00123 -0.00070 -0.00020 -0.00046 0.00161 160 10PX 0.00030 -0.00028 0.00077 -0.00040 0.00135 161 10PY -0.00180 0.00068 -0.00094 -0.00006 -0.00204 162 10PZ 0.00012 0.00035 -0.00024 0.00004 0.00103 163 11XX -0.00002 0.00019 0.00081 0.00065 0.00012 164 11YY 0.00011 0.00056 0.00085 0.00049 0.00015 165 11ZZ 0.00005 0.00042 0.00088 0.00061 0.00013 166 11XY 0.00023 0.00026 0.00018 -0.00006 0.00001 167 11XZ -0.00013 -0.00026 -0.00002 0.00022 -0.00006 168 11YZ 0.00019 0.00019 0.00015 -0.00006 0.00002 169 12XX 0.00029 -0.00009 0.00026 -0.00008 0.00031 170 12YY 0.00038 -0.00068 0.00042 0.00024 0.00020 171 12ZZ 0.00038 -0.00032 0.00030 0.00007 0.00024 172 12XY -0.00015 -0.00005 0.00005 0.00023 -0.00013 173 12XZ 0.00016 0.00032 -0.00014 -0.00059 0.00018 174 12YZ -0.00030 0.00004 -0.00005 0.00016 -0.00014 76 77 78 79 80 76 5YZ 0.00084 77 5 Cl 1S 0.00000 2.16061 78 2S 0.00000 -0.61776 2.38948 79 2PX 0.00000 0.00206 -0.00939 2.11309 80 2PY 0.00000 -0.00341 0.01570 0.01030 2.10198 81 2PZ -0.00021 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.04679 -0.44176 0.02140 -0.03580 83 3PX 0.00000 -0.00568 0.02632 -0.32300 -0.02843 84 3PY 0.00000 0.00934 -0.04277 -0.02833 -0.29234 85 3PZ 0.00054 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.07171 -0.29712 0.03196 -0.05259 87 4PX 0.00000 -0.00212 0.01164 -0.20380 -0.03692 88 4PY 0.00000 0.00470 -0.02360 -0.03832 -0.16060 89 4PZ 0.00031 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.02263 -0.02587 -0.00825 -0.00436 91 5YY 0.00000 0.02347 -0.02987 0.00232 0.01438 92 5ZZ 0.00000 0.02226 -0.02416 0.00300 -0.00440 93 5XY 0.00000 -0.00092 0.00426 0.01071 -0.00705 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ -0.00002 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 -0.00001 0.00001 -0.00034 -0.00141 97 2S 0.00000 0.00001 0.00007 0.00191 0.00602 98 2PX 0.00000 -0.00034 0.00191 -0.00271 -0.00053 99 2PY 0.00000 0.00141 -0.00602 0.00053 0.01853 100 2PZ -0.00013 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 -0.00005 0.00001 -0.00282 -0.01520 102 3PX 0.00000 0.00097 -0.00550 0.00651 0.00154 103 3PY 0.00000 -0.00350 0.01542 -0.00151 -0.04852 104 3PZ 0.00035 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00113 -0.00514 -0.01946 -0.00678 106 4PX 0.00000 0.00085 -0.00483 0.00263 0.00870 107 4PY 0.00000 -0.00055 0.00303 -0.00848 -0.02755 108 4PZ 0.00016 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00007 -0.00031 0.00035 -0.00102 110 5YY 0.00000 -0.00008 0.00051 0.00127 0.00268 111 5ZZ 0.00000 0.00008 -0.00023 0.00022 -0.00036 112 5XY 0.00000 -0.00006 0.00025 -0.00035 -0.00094 113 5XZ 0.00001 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00001 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00018 -0.00001 -0.00029 -0.00070 0.00049 116 2S -0.00092 -0.00005 0.00160 0.00452 -0.00289 117 3S 0.00073 0.00017 -0.00145 -0.00512 0.00298 118 4S 0.00128 0.00021 -0.00214 -0.01013 0.00578 119 5S 0.00008 -0.00110 0.00435 0.00497 -0.01238 120 6S -0.00277 0.00290 -0.01077 0.02437 0.01602 121 7PX 0.00054 0.00039 -0.00114 -0.00347 0.00294 122 7PY -0.00016 -0.00031 0.00115 0.00270 -0.00059 123 7PZ -0.00023 0.00017 -0.00067 -0.00260 0.00154 124 8PX -0.00111 -0.00116 0.00459 0.01055 -0.00924 125 8PY 0.00046 0.00092 -0.00414 -0.00845 0.00204 126 8PZ 0.00057 -0.00054 0.00216 0.00806 -0.00497 127 9PX 0.00179 0.00221 -0.00921 -0.02005 0.01781 128 9PY -0.00075 -0.00170 0.00790 0.01584 -0.00381 129 9PZ -0.00096 0.00094 -0.00385 -0.01511 0.00974 130 10PX 0.00051 0.00020 -0.00103 -0.01917 0.00974 131 10PY -0.00082 -0.00111 0.00557 0.01683 -0.00440 132 10PZ -0.00039 0.00012 -0.00041 -0.01765 0.00235 133 11XX -0.00042 -0.00012 0.00075 0.00262 -0.00218 134 11YY -0.00040 -0.00016 0.00105 0.00247 -0.00082 135 11ZZ -0.00038 -0.00008 0.00072 0.00177 -0.00091 136 11XY 0.00002 0.00003 0.00009 -0.00114 0.00032 137 11XZ 0.00005 0.00009 -0.00045 0.00084 -0.00033 138 11YZ 0.00000 -0.00003 0.00026 -0.00076 0.00013 139 12XX 0.00033 -0.00042 0.00172 -0.00277 -0.00047 140 12YY 0.00017 -0.00042 0.00161 -0.00261 -0.00440 141 12ZZ 0.00011 -0.00039 0.00154 0.00053 -0.00291 142 12XY -0.00020 0.00000 -0.00008 0.00236 -0.00025 143 12XZ -0.00016 -0.00007 0.00032 -0.00153 0.00147 144 12YZ 0.00009 0.00019 -0.00095 0.00093 0.00043 145 8 Br 1S -0.00018 -0.00001 -0.00029 -0.00070 0.00049 146 2S 0.00092 -0.00005 0.00160 0.00452 -0.00289 147 3S -0.00073 0.00017 -0.00145 -0.00512 0.00298 148 4S -0.00128 0.00021 -0.00214 -0.01013 0.00578 149 5S -0.00008 -0.00110 0.00435 0.00497 -0.01238 150 6S 0.00277 0.00290 -0.01077 0.02437 0.01602 151 7PX -0.00054 0.00039 -0.00114 -0.00347 0.00294 152 7PY 0.00016 -0.00031 0.00115 0.00270 -0.00059 153 7PZ -0.00023 -0.00017 0.00067 0.00260 -0.00154 154 8PX 0.00111 -0.00116 0.00459 0.01055 -0.00924 155 8PY -0.00046 0.00092 -0.00414 -0.00845 0.00204 156 8PZ 0.00057 0.00054 -0.00216 -0.00806 0.00497 157 9PX -0.00179 0.00221 -0.00921 -0.02005 0.01781 158 9PY 0.00075 -0.00170 0.00790 0.01584 -0.00381 159 9PZ -0.00096 -0.00094 0.00385 0.01511 -0.00974 160 10PX -0.00051 0.00020 -0.00103 -0.01917 0.00974 161 10PY 0.00082 -0.00111 0.00557 0.01683 -0.00440 162 10PZ -0.00039 -0.00012 0.00041 0.01765 -0.00235 163 11XX 0.00042 -0.00012 0.00075 0.00262 -0.00218 164 11YY 0.00040 -0.00016 0.00105 0.00247 -0.00082 165 11ZZ 0.00038 -0.00008 0.00072 0.00177 -0.00091 166 11XY -0.00002 0.00003 0.00009 -0.00114 0.00032 167 11XZ 0.00005 -0.00009 0.00045 -0.00084 0.00033 168 11YZ 0.00000 0.00003 -0.00026 0.00076 -0.00013 169 12XX -0.00033 -0.00042 0.00172 -0.00277 -0.00047 170 12YY -0.00017 -0.00042 0.00161 -0.00261 -0.00440 171 12ZZ -0.00011 -0.00039 0.00154 0.00053 -0.00291 172 12XY 0.00020 0.00000 -0.00008 0.00236 -0.00025 173 12XZ -0.00016 0.00007 -0.00032 0.00153 -0.00147 174 12YZ 0.00009 -0.00019 0.00095 -0.00093 -0.00043 81 82 83 84 85 81 2PZ 2.11791 82 3S 0.00000 1.20476 83 3PX 0.00000 -0.05536 0.97422 84 3PY 0.00000 0.09487 0.07674 0.88997 85 3PZ -0.33552 0.00000 0.00000 0.00000 1.00396 86 4S 0.00000 0.50872 -0.09019 0.13349 0.00000 87 4PX 0.00000 -0.03474 0.46754 0.09217 0.00000 88 4PY 0.00000 0.06289 0.09856 0.36367 0.00000 89 4PZ -0.22767 0.00000 0.00000 0.00000 0.53412 90 5XX 0.00000 -0.01561 0.02282 0.01070 0.00000 91 5YY 0.00000 -0.00760 -0.00383 -0.04034 0.00000 92 5ZZ 0.00000 -0.01882 -0.00716 0.01176 0.00000 93 5XY 0.00000 -0.00822 -0.02893 0.02044 0.00000 94 5XZ -0.00616 0.00000 0.00000 0.00000 0.01625 95 5YZ 0.01064 0.00000 0.00000 0.00000 -0.02800 96 6 Cl 1S 0.00000 -0.00005 0.00097 0.00350 0.00000 97 2S 0.00000 0.00001 -0.00550 -0.01542 0.00000 98 2PX 0.00000 -0.00282 0.00651 0.00151 0.00000 99 2PY 0.00000 0.01520 -0.00154 -0.04852 0.00000 100 2PZ -0.00565 0.00000 0.00000 0.00000 0.01385 101 3S 0.00000 0.00054 0.00685 0.03618 0.00000 102 3PX 0.00000 0.00685 -0.01346 -0.00406 0.00000 103 3PY 0.00000 -0.03618 0.00406 0.12816 0.00000 104 3PZ 0.01385 0.00000 0.00000 0.00000 -0.03189 105 4S 0.00000 0.01117 0.05564 0.02817 0.00000 106 4PX 0.00000 0.00987 -0.01330 -0.02244 0.00000 107 4PY 0.00000 -0.01123 0.02325 0.07290 0.00000 108 4PZ 0.01565 0.00000 0.00000 0.00000 -0.04549 109 5XX 0.00000 0.00090 -0.00118 0.00166 0.00000 110 5YY 0.00000 -0.00191 -0.00354 -0.00660 0.00000 111 5ZZ 0.00000 0.00064 -0.00091 0.00045 0.00000 112 5XY 0.00000 -0.00092 0.00085 0.00263 0.00000 113 5XZ 0.00017 0.00000 0.00000 0.00000 -0.00064 114 5YZ -0.00117 0.00000 0.00000 0.00000 0.00268 115 7 Br 1S -0.00064 -0.00078 0.00170 -0.00135 0.00152 116 2S 0.00436 0.00361 -0.01106 0.00817 -0.01029 117 3S -0.00526 -0.00229 0.01261 -0.00872 0.01232 118 4S -0.00990 -0.00269 0.02539 -0.01468 0.02468 119 5S 0.00358 -0.00269 -0.00603 0.03416 -0.00480 120 6S 0.02751 0.00466 -0.08237 -0.05345 -0.08599 121 7PX -0.00293 0.00502 0.00943 -0.00756 0.00790 122 7PY 0.00141 -0.00348 -0.00715 0.00148 -0.00372 123 7PZ -0.00107 0.00215 0.00675 -0.00379 0.00271 124 8PX 0.00896 -0.01299 -0.02781 0.02392 -0.02363 125 8PY -0.00465 0.00925 0.02249 -0.00563 0.01288 126 8PZ 0.00352 -0.00618 -0.02087 0.01276 -0.00951 127 9PX -0.01693 0.02243 0.05172 -0.04651 0.04391 128 9PY 0.00939 -0.01601 -0.04241 0.01130 -0.02682 129 9PZ -0.00684 0.01078 0.03888 -0.02571 0.01918 130 10PX -0.01999 0.01141 0.05776 -0.02395 0.05590 131 10PY 0.00618 -0.01447 -0.04423 0.00891 -0.01509 132 10PZ -0.00989 0.00482 0.04939 -0.00431 0.02473 133 11XX 0.00335 0.00155 -0.00637 0.00640 -0.00780 134 11YY 0.00217 0.00109 -0.00607 0.00298 -0.00474 135 11ZZ 0.00167 0.00200 -0.00418 0.00316 -0.00345 136 11XY -0.00092 0.00049 0.00295 -0.00081 0.00238 137 11XZ 0.00015 0.00106 -0.00205 0.00072 -0.00032 138 11YZ -0.00022 -0.00015 0.00195 -0.00032 0.00058 139 12XX -0.00350 -0.00010 0.01010 0.00471 0.01124 140 12YY -0.00189 0.00107 0.00934 0.01372 0.00748 141 12ZZ 0.00023 0.00021 0.00014 0.01040 0.00236 142 12XY 0.00282 0.00109 -0.00627 0.00130 -0.00792 143 12XZ 0.00061 -0.00209 0.00277 -0.00324 -0.00154 144 12YZ 0.00023 0.00248 -0.00236 -0.00085 -0.00086 145 8 Br 1S 0.00064 -0.00078 0.00170 -0.00135 -0.00152 146 2S -0.00436 0.00361 -0.01106 0.00817 0.01029 147 3S 0.00526 -0.00229 0.01261 -0.00872 -0.01232 148 4S 0.00990 -0.00269 0.02539 -0.01468 -0.02468 149 5S -0.00358 -0.00269 -0.00603 0.03416 0.00480 150 6S -0.02751 0.00466 -0.08237 -0.05345 0.08599 151 7PX 0.00293 0.00502 0.00943 -0.00756 -0.00790 152 7PY -0.00141 -0.00348 -0.00715 0.00148 0.00372 153 7PZ -0.00107 -0.00215 -0.00675 0.00379 0.00271 154 8PX -0.00896 -0.01299 -0.02781 0.02392 0.02363 155 8PY 0.00465 0.00925 0.02249 -0.00563 -0.01288 156 8PZ 0.00352 0.00618 0.02087 -0.01276 -0.00951 157 9PX 0.01693 0.02243 0.05172 -0.04651 -0.04391 158 9PY -0.00939 -0.01601 -0.04241 0.01130 0.02682 159 9PZ -0.00684 -0.01078 -0.03888 0.02571 0.01918 160 10PX 0.01999 0.01141 0.05776 -0.02395 -0.05590 161 10PY -0.00618 -0.01447 -0.04423 0.00891 0.01509 162 10PZ -0.00989 -0.00482 -0.04939 0.00431 0.02473 163 11XX -0.00335 0.00155 -0.00637 0.00640 0.00780 164 11YY -0.00217 0.00109 -0.00607 0.00298 0.00474 165 11ZZ -0.00167 0.00200 -0.00418 0.00316 0.00345 166 11XY 0.00092 0.00049 0.00295 -0.00081 -0.00238 167 11XZ 0.00015 -0.00106 0.00205 -0.00072 -0.00032 168 11YZ -0.00022 0.00015 -0.00195 0.00032 0.00058 169 12XX 0.00350 -0.00010 0.01010 0.00471 -0.01124 170 12YY 0.00189 0.00107 0.00934 0.01372 -0.00748 171 12ZZ -0.00023 0.00021 0.00014 0.01040 -0.00236 172 12XY -0.00282 0.00109 -0.00627 0.00130 0.00792 173 12XZ 0.00061 0.00209 -0.00277 0.00324 -0.00154 174 12YZ 0.00023 -0.00248 0.00236 0.00085 -0.00086 86 87 88 89 90 86 4S 0.24311 87 4PX -0.03975 0.23007 88 4PY 0.05667 0.06952 0.15614 89 4PZ 0.00000 0.00000 0.00000 0.28646 90 5XX -0.00548 0.01156 0.00554 0.00000 0.00144 91 5YY -0.00613 -0.00414 -0.01624 0.00000 0.00009 92 5ZZ -0.00420 -0.00241 0.00368 0.00000 0.00077 93 5XY 0.00125 -0.01217 0.00580 0.00000 -0.00037 94 5XZ 0.00000 0.00000 0.00000 0.00861 0.00000 95 5YZ 0.00000 0.00000 0.00000 -0.01476 0.00000 96 6 Cl 1S 0.00113 0.00085 0.00055 0.00000 0.00007 97 2S -0.00514 -0.00483 -0.00303 0.00000 -0.00031 98 2PX -0.01946 0.00263 0.00848 0.00000 0.00035 99 2PY 0.00678 -0.00870 -0.02755 0.00000 0.00102 100 2PZ 0.00000 0.00000 0.00000 0.01565 0.00000 101 3S 0.01117 0.00987 0.01123 0.00000 0.00090 102 3PX 0.05564 -0.01330 -0.02325 0.00000 -0.00118 103 3PY -0.02817 0.02244 0.07290 0.00000 -0.00166 104 3PZ 0.00000 0.00000 0.00000 -0.04549 0.00000 105 4S 0.00368 0.02814 0.01332 0.00000 0.00233 106 4PX 0.02814 -0.01166 -0.02074 0.00000 -0.00076 107 4PY -0.01332 0.02074 0.04096 0.00000 0.00014 108 4PZ 0.00000 0.00000 0.00000 -0.03907 0.00000 109 5XX 0.00233 -0.00076 -0.00014 0.00000 -0.00001 110 5YY -0.00259 -0.00159 -0.00189 0.00000 -0.00028 111 5ZZ 0.00019 -0.00059 0.00000 0.00000 0.00002 112 5XY 0.00110 0.00070 0.00100 0.00000 -0.00004 113 5XZ 0.00000 0.00000 0.00000 -0.00091 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00055 0.00000 115 7 Br 1S 0.00538 0.00318 -0.00078 0.00271 -0.00004 116 2S -0.02550 -0.01632 0.00424 -0.01477 0.00013 117 3S 0.01661 0.01293 -0.00383 0.01325 -0.00003 118 4S 0.02444 0.02192 -0.00600 0.02329 0.00006 119 5S 0.00410 0.00035 0.01246 -0.00448 0.00042 120 6S 0.00206 -0.03770 -0.02426 -0.04255 -0.00283 121 7PX -0.00767 0.00032 -0.00216 0.00333 0.00032 122 7PY 0.00001 -0.00430 0.00160 -0.00268 0.00020 123 7PZ -0.00211 0.00262 -0.00140 0.00251 -0.00043 124 8PX 0.00224 -0.01154 0.01003 -0.01509 0.00045 125 8PY 0.01371 0.01554 -0.00445 0.00605 -0.00132 126 8PZ 0.00362 -0.01153 0.00303 -0.00589 0.00079 127 9PX 0.00390 0.02561 -0.02050 0.02997 -0.00123 128 9PY -0.03024 -0.02976 0.00808 -0.01165 0.00260 129 9PZ -0.00606 0.02245 -0.00574 0.01064 -0.00123 130 10PX 0.00108 0.02816 -0.01041 0.03364 -0.00030 131 10PY -0.02247 -0.02846 0.00529 -0.00569 0.00180 132 10PZ -0.00492 0.02648 0.00224 0.01303 -0.00012 133 11XX -0.00891 -0.00797 0.00218 -0.00739 -0.00002 134 11YY -0.01124 -0.00747 0.00170 -0.00674 0.00011 135 11ZZ -0.01124 -0.00593 0.00216 -0.00621 0.00005 136 11XY -0.00392 0.00073 0.00003 0.00171 0.00023 137 11XZ 0.00180 0.00000 -0.00002 0.00000 -0.00013 138 11YZ -0.00301 0.00017 0.00036 0.00046 0.00019 139 12XX -0.00417 0.00338 0.00259 0.00414 0.00029 140 12YY -0.00218 0.00363 0.00590 0.00235 0.00038 141 12ZZ -0.00211 -0.00172 0.00398 -0.00039 0.00038 142 12XY 0.00123 -0.00295 0.00000 -0.00445 -0.00015 143 12XZ -0.00137 0.00086 -0.00058 -0.00127 0.00016 144 12YZ 0.00313 -0.00058 -0.00098 -0.00063 -0.00030 145 8 Br 1S 0.00538 0.00318 -0.00078 -0.00271 -0.00004 146 2S -0.02550 -0.01632 0.00424 0.01477 0.00013 147 3S 0.01661 0.01293 -0.00383 -0.01325 -0.00003 148 4S 0.02444 0.02192 -0.00600 -0.02329 0.00006 149 5S 0.00410 0.00035 0.01246 0.00448 0.00042 150 6S 0.00206 -0.03770 -0.02426 0.04255 -0.00283 151 7PX -0.00767 0.00032 -0.00216 -0.00333 0.00032 152 7PY 0.00001 -0.00430 0.00160 0.00268 0.00020 153 7PZ 0.00211 -0.00262 0.00140 0.00251 0.00043 154 8PX 0.00224 -0.01154 0.01003 0.01509 0.00045 155 8PY 0.01371 0.01554 -0.00445 -0.00605 -0.00132 156 8PZ -0.00362 0.01153 -0.00303 -0.00589 -0.00079 157 9PX 0.00390 0.02561 -0.02050 -0.02997 -0.00123 158 9PY -0.03024 -0.02976 0.00808 0.01165 0.00260 159 9PZ 0.00606 -0.02245 0.00574 0.01064 0.00123 160 10PX 0.00108 0.02816 -0.01041 -0.03364 -0.00030 161 10PY -0.02247 -0.02846 0.00529 0.00569 0.00180 162 10PZ 0.00492 -0.02648 -0.00224 0.01303 0.00012 163 11XX -0.00891 -0.00797 0.00218 0.00739 -0.00002 164 11YY -0.01124 -0.00747 0.00170 0.00674 0.00011 165 11ZZ -0.01124 -0.00593 0.00216 0.00621 0.00005 166 11XY -0.00392 0.00073 0.00003 -0.00171 0.00023 167 11XZ -0.00180 0.00000 0.00002 0.00000 0.00013 168 11YZ 0.00301 -0.00017 -0.00036 0.00046 -0.00019 169 12XX -0.00417 0.00338 0.00259 -0.00414 0.00029 170 12YY -0.00218 0.00363 0.00590 -0.00235 0.00038 171 12ZZ -0.00211 -0.00172 0.00398 0.00039 0.00038 172 12XY 0.00123 -0.00295 0.00000 0.00445 -0.00015 173 12XZ 0.00137 -0.00086 0.00058 -0.00127 -0.00016 174 12YZ -0.00313 0.00058 0.00098 -0.00063 0.00030 91 92 93 94 95 91 5YY 0.00264 92 5ZZ 0.00005 0.00114 93 5XY -0.00095 0.00075 0.00169 94 5XZ 0.00000 0.00000 0.00000 0.00032 95 5YZ 0.00000 0.00000 0.00000 -0.00050 0.00084 96 6 Cl 1S -0.00008 0.00008 0.00006 0.00000 0.00000 97 2S 0.00051 -0.00023 -0.00025 0.00000 0.00000 98 2PX 0.00127 0.00022 0.00035 0.00000 0.00000 99 2PY -0.00268 0.00036 -0.00094 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00017 0.00117 101 3S -0.00191 0.00064 0.00092 0.00000 0.00000 102 3PX -0.00354 -0.00091 -0.00085 0.00000 0.00000 103 3PY 0.00660 -0.00045 0.00263 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 -0.00064 -0.00268 105 4S -0.00259 0.00019 -0.00110 0.00000 0.00000 106 4PX -0.00159 -0.00059 -0.00070 0.00000 0.00000 107 4PY 0.00189 0.00000 0.00100 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 -0.00091 -0.00055 109 5XX -0.00028 0.00002 0.00004 0.00000 0.00000 110 5YY 0.00091 -0.00018 -0.00012 0.00000 0.00000 111 5ZZ -0.00018 0.00007 0.00009 0.00000 0.00000 112 5XY 0.00012 -0.00009 -0.00009 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00001 -0.00007 114 5YZ 0.00000 0.00000 0.00000 0.00007 -0.00021 115 7 Br 1S -0.00022 -0.00039 -0.00024 -0.00008 -0.00018 116 2S 0.00101 0.00197 0.00128 0.00035 0.00092 117 3S -0.00057 -0.00146 -0.00110 -0.00016 -0.00073 118 4S -0.00080 -0.00232 -0.00193 -0.00015 -0.00128 119 5S -0.00183 0.00088 0.00113 0.00009 -0.00008 120 6S 0.00334 -0.00022 0.00144 -0.00162 0.00277 121 7PX 0.00096 0.00052 0.00045 -0.00045 0.00054 122 7PY -0.00058 -0.00020 -0.00011 0.00036 -0.00016 123 7PZ 0.00017 0.00007 0.00024 -0.00024 0.00023 124 8PX -0.00096 0.00027 -0.00072 0.00136 -0.00111 125 8PY 0.00063 -0.00040 0.00025 -0.00125 0.00046 126 8PZ -0.00033 -0.00015 -0.00040 0.00086 -0.00057 127 9PX 0.00135 -0.00114 0.00091 -0.00245 0.00179 128 9PY -0.00082 0.00104 -0.00040 0.00228 -0.00075 129 9PZ 0.00070 0.00020 0.00046 -0.00161 0.00096 130 10PX 0.00028 -0.00077 0.00040 -0.00135 0.00051 131 10PY -0.00068 0.00094 0.00006 0.00204 -0.00082 132 10PZ -0.00035 0.00024 -0.00004 -0.00103 0.00039 133 11XX 0.00019 0.00081 0.00065 0.00012 0.00042 134 11YY 0.00056 0.00085 0.00049 0.00015 0.00040 135 11ZZ 0.00042 0.00088 0.00061 0.00013 0.00038 136 11XY 0.00026 0.00018 -0.00006 0.00001 -0.00002 137 11XZ -0.00026 -0.00002 0.00022 -0.00006 0.00005 138 11YZ 0.00019 0.00015 -0.00006 0.00002 0.00000 139 12XX -0.00009 0.00026 -0.00008 0.00031 -0.00033 140 12YY -0.00068 0.00042 0.00024 0.00020 -0.00017 141 12ZZ -0.00032 0.00030 0.00007 0.00024 -0.00011 142 12XY -0.00005 0.00005 0.00023 -0.00013 0.00020 143 12XZ 0.00032 -0.00014 -0.00059 0.00018 -0.00016 144 12YZ 0.00004 -0.00005 0.00016 -0.00014 0.00009 145 8 Br 1S -0.00022 -0.00039 -0.00024 0.00008 0.00018 146 2S 0.00101 0.00197 0.00128 -0.00035 -0.00092 147 3S -0.00057 -0.00146 -0.00110 0.00016 0.00073 148 4S -0.00080 -0.00232 -0.00193 0.00015 0.00128 149 5S -0.00183 0.00088 0.00113 -0.00009 0.00008 150 6S 0.00334 -0.00022 0.00144 0.00162 -0.00277 151 7PX 0.00096 0.00052 0.00045 0.00045 -0.00054 152 7PY -0.00058 -0.00020 -0.00011 -0.00036 0.00016 153 7PZ -0.00017 -0.00007 -0.00024 -0.00024 0.00023 154 8PX -0.00096 0.00027 -0.00072 -0.00136 0.00111 155 8PY 0.00063 -0.00040 0.00025 0.00125 -0.00046 156 8PZ 0.00033 0.00015 0.00040 0.00086 -0.00057 157 9PX 0.00135 -0.00114 0.00091 0.00245 -0.00179 158 9PY -0.00082 0.00104 -0.00040 -0.00228 0.00075 159 9PZ -0.00070 -0.00020 -0.00046 -0.00161 0.00096 160 10PX 0.00028 -0.00077 0.00040 0.00135 -0.00051 161 10PY -0.00068 0.00094 0.00006 -0.00204 0.00082 162 10PZ 0.00035 -0.00024 0.00004 -0.00103 0.00039 163 11XX 0.00019 0.00081 0.00065 -0.00012 -0.00042 164 11YY 0.00056 0.00085 0.00049 -0.00015 -0.00040 165 11ZZ 0.00042 0.00088 0.00061 -0.00013 -0.00038 166 11XY 0.00026 0.00018 -0.00006 -0.00001 0.00002 167 11XZ 0.00026 0.00002 -0.00022 -0.00006 0.00005 168 11YZ -0.00019 -0.00015 0.00006 0.00002 0.00000 169 12XX -0.00009 0.00026 -0.00008 -0.00031 0.00033 170 12YY -0.00068 0.00042 0.00024 -0.00020 0.00017 171 12ZZ -0.00032 0.00030 0.00007 -0.00024 0.00011 172 12XY -0.00005 0.00005 0.00023 0.00013 -0.00020 173 12XZ -0.00032 0.00014 0.00059 0.00018 -0.00016 174 12YZ -0.00004 0.00005 -0.00016 -0.00014 0.00009 96 97 98 99 100 96 6 Cl 1S 2.16061 97 2S -0.61776 2.38948 98 2PX 0.00206 -0.00939 2.11309 99 2PY 0.00341 -0.01570 -0.01030 2.10198 100 2PZ 0.00000 0.00000 0.00000 0.00000 2.11791 101 3S 0.04679 -0.44176 0.02140 0.03580 0.00000 102 3PX -0.00568 0.02632 -0.32300 0.02843 0.00000 103 3PY -0.00934 0.04277 0.02833 -0.29234 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.33552 105 4S 0.07171 -0.29712 0.03196 0.05259 0.00000 106 4PX -0.00212 0.01164 -0.20380 0.03692 0.00000 107 4PY -0.00470 0.02360 0.03832 -0.16060 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 -0.22767 109 5XX 0.02263 -0.02587 -0.00825 0.00436 0.00000 110 5YY 0.02347 -0.02987 0.00232 -0.01438 0.00000 111 5ZZ 0.02226 -0.02416 0.00300 0.00440 0.00000 112 5XY 0.00092 -0.00426 -0.01071 -0.00705 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00616 114 5YZ 0.00000 0.00000 0.00000 0.00000 -0.01064 115 7 Br 1S -0.00001 -0.00029 -0.00070 -0.00049 -0.00064 116 2S -0.00005 0.00160 0.00452 0.00289 0.00436 117 3S 0.00017 -0.00145 -0.00512 -0.00298 -0.00526 118 4S 0.00021 -0.00214 -0.01013 -0.00578 -0.00990 119 5S -0.00110 0.00435 0.00497 0.01238 0.00358 120 6S 0.00290 -0.01077 0.02437 -0.01602 0.02751 121 7PX 0.00039 -0.00114 -0.00347 -0.00294 -0.00293 122 7PY 0.00031 -0.00115 -0.00270 -0.00059 -0.00141 123 7PZ 0.00017 -0.00067 -0.00260 -0.00154 -0.00107 124 8PX -0.00116 0.00459 0.01055 0.00924 0.00896 125 8PY -0.00092 0.00414 0.00845 0.00204 0.00465 126 8PZ -0.00054 0.00216 0.00806 0.00497 0.00352 127 9PX 0.00221 -0.00921 -0.02005 -0.01781 -0.01693 128 9PY 0.00170 -0.00790 -0.01584 -0.00381 -0.00939 129 9PZ 0.00094 -0.00385 -0.01511 -0.00974 -0.00684 130 10PX 0.00020 -0.00103 -0.01917 -0.00974 -0.01999 131 10PY 0.00111 -0.00557 -0.01683 -0.00440 -0.00618 132 10PZ 0.00012 -0.00041 -0.01765 -0.00235 -0.00989 133 11XX -0.00012 0.00075 0.00262 0.00218 0.00335 134 11YY -0.00016 0.00105 0.00247 0.00082 0.00217 135 11ZZ -0.00008 0.00072 0.00177 0.00091 0.00167 136 11XY -0.00003 -0.00009 0.00114 0.00032 0.00092 137 11XZ 0.00009 -0.00045 0.00084 0.00033 0.00015 138 11YZ 0.00003 -0.00026 0.00076 0.00013 0.00022 139 12XX -0.00042 0.00172 -0.00277 0.00047 -0.00350 140 12YY -0.00042 0.00161 -0.00261 0.00440 -0.00189 141 12ZZ -0.00039 0.00154 0.00053 0.00291 0.00023 142 12XY 0.00000 0.00008 -0.00236 -0.00025 -0.00282 143 12XZ -0.00007 0.00032 -0.00153 -0.00147 0.00061 144 12YZ -0.00019 0.00095 -0.00093 0.00043 -0.00023 145 8 Br 1S -0.00001 -0.00029 -0.00070 -0.00049 0.00064 146 2S -0.00005 0.00160 0.00452 0.00289 -0.00436 147 3S 0.00017 -0.00145 -0.00512 -0.00298 0.00526 148 4S 0.00021 -0.00214 -0.01013 -0.00578 0.00990 149 5S -0.00110 0.00435 0.00497 0.01238 -0.00358 150 6S 0.00290 -0.01077 0.02437 -0.01602 -0.02751 151 7PX 0.00039 -0.00114 -0.00347 -0.00294 0.00293 152 7PY 0.00031 -0.00115 -0.00270 -0.00059 0.00141 153 7PZ -0.00017 0.00067 0.00260 0.00154 -0.00107 154 8PX -0.00116 0.00459 0.01055 0.00924 -0.00896 155 8PY -0.00092 0.00414 0.00845 0.00204 -0.00465 156 8PZ 0.00054 -0.00216 -0.00806 -0.00497 0.00352 157 9PX 0.00221 -0.00921 -0.02005 -0.01781 0.01693 158 9PY 0.00170 -0.00790 -0.01584 -0.00381 0.00939 159 9PZ -0.00094 0.00385 0.01511 0.00974 -0.00684 160 10PX 0.00020 -0.00103 -0.01917 -0.00974 0.01999 161 10PY 0.00111 -0.00557 -0.01683 -0.00440 0.00618 162 10PZ -0.00012 0.00041 0.01765 0.00235 -0.00989 163 11XX -0.00012 0.00075 0.00262 0.00218 -0.00335 164 11YY -0.00016 0.00105 0.00247 0.00082 -0.00217 165 11ZZ -0.00008 0.00072 0.00177 0.00091 -0.00167 166 11XY -0.00003 -0.00009 0.00114 0.00032 -0.00092 167 11XZ -0.00009 0.00045 -0.00084 -0.00033 0.00015 168 11YZ -0.00003 0.00026 -0.00076 -0.00013 0.00022 169 12XX -0.00042 0.00172 -0.00277 0.00047 0.00350 170 12YY -0.00042 0.00161 -0.00261 0.00440 0.00189 171 12ZZ -0.00039 0.00154 0.00053 0.00291 -0.00023 172 12XY 0.00000 0.00008 -0.00236 -0.00025 0.00282 173 12XZ 0.00007 -0.00032 0.00153 0.00147 0.00061 174 12YZ 0.00019 -0.00095 0.00093 -0.00043 -0.00023 101 102 103 104 105 101 3S 1.20476 102 3PX -0.05536 0.97422 103 3PY -0.09487 -0.07674 0.88997 104 3PZ 0.00000 0.00000 0.00000 1.00396 105 4S 0.50872 -0.09019 -0.13349 0.00000 0.24311 106 4PX -0.03474 0.46754 -0.09217 0.00000 -0.03975 107 4PY -0.06289 -0.09856 0.36367 0.00000 -0.05667 108 4PZ 0.00000 0.00000 0.00000 0.53412 0.00000 109 5XX -0.01561 0.02282 -0.01070 0.00000 -0.00548 110 5YY -0.00760 -0.00383 0.04034 0.00000 -0.00613 111 5ZZ -0.01882 -0.00716 -0.01176 0.00000 -0.00420 112 5XY 0.00822 0.02893 0.02044 0.00000 -0.00125 113 5XZ 0.00000 0.00000 0.00000 0.01625 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.02800 0.00000 115 7 Br 1S -0.00078 0.00170 0.00135 0.00152 0.00538 116 2S 0.00361 -0.01106 -0.00817 -0.01029 -0.02550 117 3S -0.00229 0.01261 0.00872 0.01232 0.01661 118 4S -0.00269 0.02539 0.01468 0.02468 0.02444 119 5S -0.00269 -0.00603 -0.03416 -0.00480 0.00410 120 6S 0.00466 -0.08237 0.05345 -0.08599 0.00206 121 7PX 0.00502 0.00943 0.00756 0.00790 -0.00767 122 7PY 0.00348 0.00715 0.00148 0.00372 -0.00001 123 7PZ 0.00215 0.00675 0.00379 0.00271 -0.00211 124 8PX -0.01299 -0.02781 -0.02392 -0.02363 0.00224 125 8PY -0.00925 -0.02249 -0.00563 -0.01288 -0.01371 126 8PZ -0.00618 -0.02087 -0.01276 -0.00951 0.00362 127 9PX 0.02243 0.05172 0.04651 0.04391 0.00390 128 9PY 0.01601 0.04241 0.01130 0.02682 0.03024 129 9PZ 0.01078 0.03888 0.02571 0.01918 -0.00606 130 10PX 0.01141 0.05776 0.02395 0.05590 0.00108 131 10PY 0.01447 0.04423 0.00891 0.01509 0.02247 132 10PZ 0.00482 0.04939 0.00431 0.02473 -0.00492 133 11XX 0.00155 -0.00637 -0.00640 -0.00780 -0.00891 134 11YY 0.00109 -0.00607 -0.00298 -0.00474 -0.01124 135 11ZZ 0.00200 -0.00418 -0.00316 -0.00345 -0.01124 136 11XY -0.00049 -0.00295 -0.00081 -0.00238 0.00392 137 11XZ 0.00106 -0.00205 -0.00072 -0.00032 0.00180 138 11YZ 0.00015 -0.00195 -0.00032 -0.00058 0.00301 139 12XX -0.00010 0.01010 -0.00471 0.01124 -0.00417 140 12YY 0.00107 0.00934 -0.01372 0.00748 -0.00218 141 12ZZ 0.00021 0.00014 -0.01040 0.00236 -0.00211 142 12XY -0.00109 0.00627 0.00130 0.00792 -0.00123 143 12XZ -0.00209 0.00277 0.00324 -0.00154 -0.00137 144 12YZ -0.00248 0.00236 -0.00085 0.00086 -0.00313 145 8 Br 1S -0.00078 0.00170 0.00135 -0.00152 0.00538 146 2S 0.00361 -0.01106 -0.00817 0.01029 -0.02550 147 3S -0.00229 0.01261 0.00872 -0.01232 0.01661 148 4S -0.00269 0.02539 0.01468 -0.02468 0.02444 149 5S -0.00269 -0.00603 -0.03416 0.00480 0.00410 150 6S 0.00466 -0.08237 0.05345 0.08599 0.00206 151 7PX 0.00502 0.00943 0.00756 -0.00790 -0.00767 152 7PY 0.00348 0.00715 0.00148 -0.00372 -0.00001 153 7PZ -0.00215 -0.00675 -0.00379 0.00271 0.00211 154 8PX -0.01299 -0.02781 -0.02392 0.02363 0.00224 155 8PY -0.00925 -0.02249 -0.00563 0.01288 -0.01371 156 8PZ 0.00618 0.02087 0.01276 -0.00951 -0.00362 157 9PX 0.02243 0.05172 0.04651 -0.04391 0.00390 158 9PY 0.01601 0.04241 0.01130 -0.02682 0.03024 159 9PZ -0.01078 -0.03888 -0.02571 0.01918 0.00606 160 10PX 0.01141 0.05776 0.02395 -0.05590 0.00108 161 10PY 0.01447 0.04423 0.00891 -0.01509 0.02247 162 10PZ -0.00482 -0.04939 -0.00431 0.02473 0.00492 163 11XX 0.00155 -0.00637 -0.00640 0.00780 -0.00891 164 11YY 0.00109 -0.00607 -0.00298 0.00474 -0.01124 165 11ZZ 0.00200 -0.00418 -0.00316 0.00345 -0.01124 166 11XY -0.00049 -0.00295 -0.00081 0.00238 0.00392 167 11XZ -0.00106 0.00205 0.00072 -0.00032 -0.00180 168 11YZ -0.00015 0.00195 0.00032 -0.00058 -0.00301 169 12XX -0.00010 0.01010 -0.00471 -0.01124 -0.00417 170 12YY 0.00107 0.00934 -0.01372 -0.00748 -0.00218 171 12ZZ 0.00021 0.00014 -0.01040 -0.00236 -0.00211 172 12XY -0.00109 0.00627 0.00130 -0.00792 -0.00123 173 12XZ 0.00209 -0.00277 -0.00324 -0.00154 0.00137 174 12YZ 0.00248 -0.00236 0.00085 0.00086 0.00313 106 107 108 109 110 106 4PX 0.23007 107 4PY -0.06952 0.15614 108 4PZ 0.00000 0.00000 0.28646 109 5XX 0.01156 -0.00554 0.00000 0.00144 110 5YY -0.00414 0.01624 0.00000 0.00009 0.00264 111 5ZZ -0.00241 -0.00368 0.00000 0.00077 0.00005 112 5XY 0.01217 0.00580 0.00000 0.00037 0.00095 113 5XZ 0.00000 0.00000 0.00861 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.01476 0.00000 0.00000 115 7 Br 1S 0.00318 0.00078 0.00271 -0.00004 -0.00022 116 2S -0.01632 -0.00424 -0.01477 0.00013 0.00101 117 3S 0.01293 0.00383 0.01325 -0.00003 -0.00057 118 4S 0.02192 0.00600 0.02329 0.00006 -0.00080 119 5S 0.00035 -0.01246 -0.00448 0.00042 -0.00183 120 6S -0.03770 0.02426 -0.04255 -0.00283 0.00334 121 7PX 0.00032 0.00216 0.00333 0.00032 0.00096 122 7PY 0.00430 0.00160 0.00268 -0.00020 0.00058 123 7PZ 0.00262 0.00140 0.00251 -0.00043 0.00017 124 8PX -0.01154 -0.01003 -0.01509 0.00045 -0.00096 125 8PY -0.01554 -0.00445 -0.00605 0.00132 -0.00063 126 8PZ -0.01153 -0.00303 -0.00589 0.00079 -0.00033 127 9PX 0.02561 0.02050 0.02997 -0.00123 0.00135 128 9PY 0.02976 0.00808 0.01165 -0.00260 0.00082 129 9PZ 0.02245 0.00574 0.01064 -0.00123 0.00070 130 10PX 0.02816 0.01041 0.03364 -0.00030 0.00028 131 10PY 0.02846 0.00529 0.00569 -0.00180 0.00068 132 10PZ 0.02648 -0.00224 0.01303 -0.00012 -0.00035 133 11XX -0.00797 -0.00218 -0.00739 -0.00002 0.00019 134 11YY -0.00747 -0.00170 -0.00674 0.00011 0.00056 135 11ZZ -0.00593 -0.00216 -0.00621 0.00005 0.00042 136 11XY -0.00073 0.00003 -0.00171 -0.00023 -0.00026 137 11XZ 0.00000 0.00002 0.00000 -0.00013 -0.00026 138 11YZ -0.00017 0.00036 -0.00046 -0.00019 -0.00019 139 12XX 0.00338 -0.00259 0.00414 0.00029 -0.00009 140 12YY 0.00363 -0.00590 0.00235 0.00038 -0.00068 141 12ZZ -0.00172 -0.00398 -0.00039 0.00038 -0.00032 142 12XY 0.00295 0.00000 0.00445 0.00015 0.00005 143 12XZ 0.00086 0.00058 -0.00127 0.00016 0.00032 144 12YZ 0.00058 -0.00098 0.00063 0.00030 -0.00004 145 8 Br 1S 0.00318 0.00078 -0.00271 -0.00004 -0.00022 146 2S -0.01632 -0.00424 0.01477 0.00013 0.00101 147 3S 0.01293 0.00383 -0.01325 -0.00003 -0.00057 148 4S 0.02192 0.00600 -0.02329 0.00006 -0.00080 149 5S 0.00035 -0.01246 0.00448 0.00042 -0.00183 150 6S -0.03770 0.02426 0.04255 -0.00283 0.00334 151 7PX 0.00032 0.00216 -0.00333 0.00032 0.00096 152 7PY 0.00430 0.00160 -0.00268 -0.00020 0.00058 153 7PZ -0.00262 -0.00140 0.00251 0.00043 -0.00017 154 8PX -0.01154 -0.01003 0.01509 0.00045 -0.00096 155 8PY -0.01554 -0.00445 0.00605 0.00132 -0.00063 156 8PZ 0.01153 0.00303 -0.00589 -0.00079 0.00033 157 9PX 0.02561 0.02050 -0.02997 -0.00123 0.00135 158 9PY 0.02976 0.00808 -0.01165 -0.00260 0.00082 159 9PZ -0.02245 -0.00574 0.01064 0.00123 -0.00070 160 10PX 0.02816 0.01041 -0.03364 -0.00030 0.00028 161 10PY 0.02846 0.00529 -0.00569 -0.00180 0.00068 162 10PZ -0.02648 0.00224 0.01303 0.00012 0.00035 163 11XX -0.00797 -0.00218 0.00739 -0.00002 0.00019 164 11YY -0.00747 -0.00170 0.00674 0.00011 0.00056 165 11ZZ -0.00593 -0.00216 0.00621 0.00005 0.00042 166 11XY -0.00073 0.00003 0.00171 -0.00023 -0.00026 167 11XZ 0.00000 -0.00002 0.00000 0.00013 0.00026 168 11YZ 0.00017 -0.00036 -0.00046 0.00019 0.00019 169 12XX 0.00338 -0.00259 -0.00414 0.00029 -0.00009 170 12YY 0.00363 -0.00590 -0.00235 0.00038 -0.00068 171 12ZZ -0.00172 -0.00398 0.00039 0.00038 -0.00032 172 12XY 0.00295 0.00000 -0.00445 0.00015 0.00005 173 12XZ -0.00086 -0.00058 -0.00127 -0.00016 -0.00032 174 12YZ -0.00058 0.00098 0.00063 -0.00030 0.00004 111 112 113 114 115 111 5ZZ 0.00114 112 5XY -0.00075 0.00169 113 5XZ 0.00000 0.00000 0.00032 114 5YZ 0.00000 0.00000 0.00050 0.00084 115 7 Br 1S -0.00039 0.00024 -0.00008 0.00018 2.39608 116 2S 0.00197 -0.00128 0.00035 -0.00092 -1.27304 117 3S -0.00146 0.00110 -0.00016 0.00073 0.49014 118 4S -0.00232 0.00193 -0.00015 0.00128 0.74738 119 5S 0.00088 -0.00113 0.00009 0.00008 0.13782 120 6S -0.00022 -0.00144 -0.00162 -0.00277 0.23762 121 7PX 0.00052 -0.00045 -0.00045 -0.00054 0.00000 122 7PY 0.00020 -0.00011 -0.00036 -0.00016 0.00000 123 7PZ 0.00007 -0.00024 -0.00024 -0.00023 -0.00019 124 8PX 0.00027 0.00072 0.00136 0.00111 0.00000 125 8PY 0.00040 0.00025 0.00125 0.00046 0.00000 126 8PZ -0.00015 0.00040 0.00086 0.00057 0.00181 127 9PX -0.00114 -0.00091 -0.00245 -0.00179 0.00000 128 9PY -0.00104 -0.00040 -0.00228 -0.00075 0.00000 129 9PZ 0.00020 -0.00046 -0.00161 -0.00096 -0.00021 130 10PX -0.00077 -0.00040 -0.00135 -0.00051 0.00000 131 10PY -0.00094 0.00006 -0.00204 -0.00082 0.00000 132 10PZ 0.00024 0.00004 -0.00103 -0.00039 -0.01923 133 11XX 0.00081 -0.00065 0.00012 -0.00042 -0.39372 134 11YY 0.00085 -0.00049 0.00015 -0.00040 -0.39399 135 11ZZ 0.00088 -0.00061 0.00013 -0.00038 -0.39384 136 11XY -0.00018 -0.00006 -0.00001 -0.00002 0.00000 137 11XZ -0.00002 -0.00022 -0.00006 -0.00005 0.00000 138 11YZ -0.00015 -0.00006 -0.00002 0.00000 0.00000 139 12XX 0.00026 0.00008 0.00031 0.00033 -0.12803 140 12YY 0.00042 -0.00024 0.00020 0.00017 -0.12733 141 12ZZ 0.00030 -0.00007 0.00024 0.00011 -0.12753 142 12XY -0.00005 0.00023 0.00013 0.00020 0.00000 143 12XZ -0.00014 0.00059 0.00018 0.00016 0.00000 144 12YZ 0.00005 0.00016 0.00014 0.00009 0.00000 145 8 Br 1S -0.00039 0.00024 0.00008 -0.00018 -0.00023 146 2S 0.00197 -0.00128 -0.00035 0.00092 -0.00013 147 3S -0.00146 0.00110 0.00016 -0.00073 0.00267 148 4S -0.00232 0.00193 0.00015 -0.00128 0.00023 149 5S 0.00088 -0.00113 -0.00009 -0.00008 -0.00951 150 6S -0.00022 -0.00144 0.00162 0.00277 0.03463 151 7PX 0.00052 -0.00045 0.00045 0.00054 0.00000 152 7PY 0.00020 -0.00011 0.00036 0.00016 0.00000 153 7PZ -0.00007 0.00024 -0.00024 -0.00023 0.00029 154 8PX 0.00027 0.00072 -0.00136 -0.00111 0.00000 155 8PY 0.00040 0.00025 -0.00125 -0.00046 0.00000 156 8PZ 0.00015 -0.00040 0.00086 0.00057 -0.00130 157 9PX -0.00114 -0.00091 0.00245 0.00179 0.00000 158 9PY -0.00104 -0.00040 0.00228 0.00075 0.00000 159 9PZ -0.00020 0.00046 -0.00161 -0.00096 0.00142 160 10PX -0.00077 -0.00040 0.00135 0.00051 0.00000 161 10PY -0.00094 0.00006 0.00204 0.00082 0.00000 162 10PZ -0.00024 -0.00004 -0.00103 -0.00039 0.00913 163 11XX 0.00081 -0.00065 -0.00012 0.00042 -0.00220 164 11YY 0.00085 -0.00049 -0.00015 0.00040 -0.00224 165 11ZZ 0.00088 -0.00061 -0.00013 0.00038 -0.00218 166 11XY -0.00018 -0.00006 0.00001 0.00002 0.00000 167 11XZ 0.00002 0.00022 -0.00006 -0.00005 0.00000 168 11YZ 0.00015 0.00006 -0.00002 0.00000 0.00000 169 12XX 0.00026 0.00008 -0.00031 -0.00033 -0.00726 170 12YY 0.00042 -0.00024 -0.00020 -0.00017 -0.00684 171 12ZZ 0.00030 -0.00007 -0.00024 -0.00011 -0.00705 172 12XY -0.00005 0.00023 -0.00013 -0.00020 0.00000 173 12XZ 0.00014 -0.00059 0.00018 0.00016 0.00000 174 12YZ -0.00005 -0.00016 0.00014 0.00009 0.00000 116 117 118 119 120 116 2S 4.75631 117 3S -2.60376 2.02136 118 4S -3.80047 2.99345 4.46627 119 5S -0.50920 0.06003 -0.09327 1.04821 120 6S -1.04538 0.53161 0.67559 0.62088 0.60508 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00768 -0.01656 -0.01729 0.02843 -0.05569 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ -0.01460 0.02162 0.03454 -0.04312 -0.01597 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00982 -0.02280 -0.05060 0.05860 0.09638 130 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.10063 -0.08351 -0.13789 0.06134 0.04070 133 11XX 1.82965 -1.13849 -1.67000 -0.15028 -0.39016 134 11YY 1.83171 -1.14106 -1.67522 -0.13640 -0.41001 135 11ZZ 1.83053 -1.13956 -1.67221 -0.15092 -0.38258 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.61149 -0.40797 -0.60578 -0.00423 -0.12252 140 12YY 0.60470 -0.39703 -0.58545 -0.02735 -0.13419 141 12ZZ 0.60791 -0.40337 -0.59725 -0.01274 -0.12899 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S -0.00013 0.00267 0.00023 -0.00951 0.03463 146 2S 0.00828 -0.01705 -0.00840 0.04324 -0.16707 147 3S -0.01705 0.01471 0.01124 -0.02852 0.11084 148 4S -0.00840 0.01124 0.00154 -0.04448 0.15907 149 5S 0.04324 -0.02852 -0.04448 0.00423 -0.00476 150 6S -0.16707 0.11084 0.15907 -0.00476 0.08951 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ -0.00400 0.00709 0.00896 -0.01195 0.01837 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00945 -0.01262 -0.02054 0.02406 0.00736 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ -0.01213 0.01840 0.03249 -0.03696 -0.03559 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ -0.04810 0.04057 0.06364 -0.03262 -0.00515 163 11XX 0.01506 -0.01170 -0.01002 0.01902 -0.08006 164 11YY 0.01503 -0.01118 -0.00998 0.01324 -0.06580 165 11ZZ 0.01512 -0.01211 -0.01078 0.01669 -0.06758 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.03616 -0.02519 -0.03545 0.00795 -0.02889 170 12YY 0.03402 -0.02350 -0.03276 0.00816 -0.03184 171 12ZZ 0.03380 -0.02105 -0.02755 -0.00073 -0.03905 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 7PX 2.30189 122 7PY 0.00000 2.30579 123 7PZ 0.00000 0.00000 2.30291 124 8PX -0.85645 0.00000 0.00000 2.44434 125 8PY 0.00000 -0.86796 0.00000 0.00000 2.47771 126 8PZ 0.00000 0.00000 -0.85936 0.00000 0.00000 127 9PX 0.04860 0.00000 0.00000 -0.29278 0.00000 128 9PY 0.00000 0.07320 0.00000 0.00000 -0.35589 129 9PZ 0.00000 0.00000 0.05543 0.00000 0.00000 130 10PX 0.12612 0.00000 0.00000 -0.28096 0.00000 131 10PY 0.00000 0.13456 0.00000 0.00000 -0.34967 132 10PZ 0.00000 0.00000 0.12198 0.00000 0.00000 133 11XX 0.00000 0.00000 0.01182 0.00000 0.00000 134 11YY 0.00000 0.00000 0.01000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.01447 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00395 0.00000 0.00000 -0.01105 0.00000 138 11YZ 0.00000 0.00194 0.00000 0.00000 -0.00547 139 12XX 0.00000 0.00000 0.01911 0.00000 0.00000 140 12YY 0.00000 0.00000 0.02284 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00687 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ -0.01199 0.00000 0.00000 0.02837 0.00000 144 12YZ 0.00000 -0.00857 0.00000 0.00000 0.02294 145 8 Br 1S 0.00000 0.00000 -0.00029 0.00000 0.00000 146 2S 0.00000 0.00000 0.00400 0.00000 0.00000 147 3S 0.00000 0.00000 -0.00709 0.00000 0.00000 148 4S 0.00000 0.00000 -0.00896 0.00000 0.00000 149 5S 0.00000 0.00000 0.01195 0.00000 0.00000 150 6S 0.00000 0.00000 -0.01837 0.00000 0.00000 151 7PX -0.00132 0.00000 0.00000 0.00393 0.00000 152 7PY 0.00000 -0.00108 0.00000 0.00000 0.00314 153 7PZ 0.00000 0.00000 0.00373 0.00000 0.00000 154 8PX 0.00393 0.00000 0.00000 -0.01155 0.00000 155 8PY 0.00000 0.00314 0.00000 0.00000 -0.00889 156 8PZ 0.00000 0.00000 -0.01165 0.00000 0.00000 157 9PX -0.00868 0.00000 0.00000 0.02309 0.00000 158 9PY 0.00000 -0.00639 0.00000 0.00000 0.01546 159 9PZ 0.00000 0.00000 0.02210 0.00000 0.00000 160 10PX 0.00302 0.00000 0.00000 0.00713 0.00000 161 10PY 0.00000 -0.00317 0.00000 0.00000 0.02156 162 10PZ 0.00000 0.00000 0.01914 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00409 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00466 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00575 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ -0.00049 0.00000 0.00000 0.00124 0.00000 168 11YZ 0.00000 -0.00051 0.00000 0.00000 0.00135 169 12XX 0.00000 0.00000 0.00730 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00553 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00523 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00189 0.00000 0.00000 -0.00352 0.00000 174 12YZ 0.00000 0.00145 0.00000 0.00000 -0.00275 126 127 128 129 130 126 8PZ 2.45227 127 9PX 0.00000 0.64076 128 9PY 0.00000 0.00000 0.75210 129 9PZ -0.30830 0.00000 0.00000 0.66786 130 10PX 0.00000 0.46436 0.00000 0.00000 0.34564 131 10PY 0.00000 0.00000 0.60887 0.00000 0.00000 132 10PZ -0.28801 0.00000 0.00000 0.48675 0.00000 133 11XX -0.00852 0.00000 0.00000 0.00619 0.00000 134 11YY -0.00375 0.00000 0.00000 -0.00336 0.00000 135 11ZZ -0.01587 0.00000 0.00000 0.01989 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.02116 0.00000 0.00000 0.00640 138 11YZ 0.00000 0.00000 0.01008 0.00000 0.00000 139 12XX -0.01191 0.00000 0.00000 0.00435 0.00000 140 12YY -0.01709 0.00000 0.00000 0.01186 0.00000 141 12ZZ 0.02021 0.00000 0.00000 -0.05206 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 -0.04871 0.00000 0.00000 -0.03575 144 12YZ 0.00000 0.00000 -0.04061 0.00000 0.00000 145 8 Br 1S 0.00130 0.00000 0.00000 -0.00142 0.00000 146 2S -0.00945 0.00000 0.00000 0.01213 0.00000 147 3S 0.01262 0.00000 0.00000 -0.01840 0.00000 148 4S 0.02054 0.00000 0.00000 -0.03249 0.00000 149 5S -0.02406 0.00000 0.00000 0.03696 0.00000 150 6S -0.00736 0.00000 0.00000 0.03559 0.00000 151 7PX 0.00000 -0.00868 0.00000 0.00000 0.00302 152 7PY 0.00000 0.00000 -0.00639 0.00000 0.00000 153 7PZ -0.01165 0.00000 0.00000 0.02210 0.00000 154 8PX 0.00000 0.02309 0.00000 0.00000 0.00713 155 8PY 0.00000 0.00000 0.01546 0.00000 0.00000 156 8PZ 0.03649 0.00000 0.00000 -0.07022 0.00000 157 9PX 0.00000 -0.04378 0.00000 0.00000 -0.02169 158 9PY 0.00000 0.00000 -0.02468 0.00000 0.00000 159 9PZ -0.07022 0.00000 0.00000 0.13566 0.00000 160 10PX 0.00000 -0.02169 0.00000 0.00000 -0.00804 161 10PY 0.00000 0.00000 -0.04238 0.00000 0.00000 162 10PZ -0.06305 0.00000 0.00000 0.12103 0.00000 163 11XX -0.00331 0.00000 0.00000 0.00308 0.00000 164 11YY -0.00489 0.00000 0.00000 0.00648 0.00000 165 11ZZ -0.00895 0.00000 0.00000 0.01309 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 -0.00223 0.00000 0.00000 -0.00008 168 11YZ 0.00000 0.00000 -0.00267 0.00000 0.00000 169 12XX -0.01018 0.00000 0.00000 0.01417 0.00000 170 12YY -0.00589 0.00000 0.00000 0.00654 0.00000 171 12ZZ -0.00094 0.00000 0.00000 -0.00341 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00501 0.00000 0.00000 0.00453 174 12YZ 0.00000 0.00000 0.00448 0.00000 0.00000 131 132 133 134 135 131 10PY 0.49740 132 10PZ 0.00000 0.36585 133 11XX 0.00000 0.04396 2.71829 134 11YY 0.00000 0.04317 -0.25348 2.72124 135 11ZZ 0.00000 0.04924 -0.25394 -0.25309 2.71945 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00635 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.02046 0.29505 0.23500 0.22799 140 12YY 0.00000 0.02576 0.22489 0.29634 0.22399 141 12ZZ 0.00000 -0.02092 0.22624 0.23371 0.29208 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ -0.03278 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 -0.00913 -0.00220 -0.00224 -0.00218 146 2S 0.00000 0.04810 0.01506 0.01503 0.01512 147 3S 0.00000 -0.04057 -0.01170 -0.01118 -0.01211 148 4S 0.00000 -0.06364 -0.01002 -0.00998 -0.01078 149 5S 0.00000 0.03262 0.01902 0.01324 0.01669 150 6S 0.00000 0.00515 -0.08006 -0.06580 -0.06758 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY -0.00317 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.01914 -0.00409 -0.00466 -0.00575 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.02156 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 -0.06305 0.00331 0.00489 0.00895 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY -0.04238 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.12103 -0.00308 -0.00648 -0.01309 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY -0.05181 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.09947 -0.02004 -0.02019 -0.02630 163 11XX 0.00000 0.02004 0.01000 0.00979 0.01002 164 11YY 0.00000 0.02019 0.00979 0.00963 0.00958 165 11ZZ 0.00000 0.02630 0.01002 0.00958 0.01051 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ -0.00012 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.01804 0.01746 0.01460 0.01667 170 12YY 0.00000 0.01240 0.01665 0.01340 0.01588 171 12ZZ 0.00000 0.00707 0.01613 0.01370 0.01415 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00223 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 11XY 1.98229 137 11XZ 0.00000 1.98160 138 11YZ 0.00000 0.00000 1.98243 139 12XX 0.00000 0.00000 0.00000 0.09188 140 12YY 0.00000 0.00000 0.00000 0.08764 0.08777 141 12ZZ 0.00000 0.00000 0.00000 0.08814 0.08538 142 12XY 0.04338 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.04576 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.04279 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 -0.00726 -0.00684 146 2S 0.00000 0.00000 0.00000 0.03616 0.03402 147 3S 0.00000 0.00000 0.00000 -0.02519 -0.02350 148 4S 0.00000 0.00000 0.00000 -0.03545 -0.03276 149 5S 0.00000 0.00000 0.00000 0.00795 0.00816 150 6S 0.00000 0.00000 0.00000 -0.02889 -0.03184 151 7PX 0.00000 0.00049 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00051 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 -0.00730 -0.00553 154 8PX 0.00000 -0.00124 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 -0.00135 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.01018 0.00589 157 9PX 0.00000 0.00223 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00267 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 -0.01417 -0.00654 160 10PX 0.00000 0.00008 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00012 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 -0.01804 -0.01240 163 11XX 0.00000 0.00000 0.00000 0.01746 0.01665 164 11YY 0.00000 0.00000 0.00000 0.01460 0.01340 165 11ZZ 0.00000 0.00000 0.00000 0.01667 0.01588 166 11XY -0.00009 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 -0.00025 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.01037 0.01020 170 12YY 0.00000 0.00000 0.00000 0.01020 0.01035 171 12ZZ 0.00000 0.00000 0.00000 0.00870 0.00899 172 12XY 0.00041 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00058 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 141 142 143 144 145 141 12ZZ 0.09401 142 12XY 0.00000 0.00138 143 12XZ 0.00000 0.00000 0.00564 144 12YZ 0.00000 0.00000 0.00000 0.00333 145 8 Br 1S -0.00705 0.00000 0.00000 0.00000 2.39608 146 2S 0.03380 0.00000 0.00000 0.00000 -1.27304 147 3S -0.02105 0.00000 0.00000 0.00000 0.49014 148 4S -0.02755 0.00000 0.00000 0.00000 0.74738 149 5S -0.00073 0.00000 0.00000 0.00000 0.13782 150 6S -0.03905 0.00000 0.00000 0.00000 0.23762 151 7PX 0.00000 0.00000 -0.00189 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 -0.00145 0.00000 153 7PZ -0.00523 0.00000 0.00000 0.00000 0.00019 154 8PX 0.00000 0.00000 0.00352 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00275 0.00000 156 8PZ 0.00094 0.00000 0.00000 0.00000 -0.00181 157 9PX 0.00000 0.00000 -0.00501 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 -0.00448 0.00000 159 9PZ 0.00341 0.00000 0.00000 0.00000 0.00021 160 10PX 0.00000 0.00000 -0.00453 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 -0.00223 0.00000 162 10PZ -0.00707 0.00000 0.00000 0.00000 0.01923 163 11XX 0.01613 0.00000 0.00000 0.00000 -0.39372 164 11YY 0.01370 0.00000 0.00000 0.00000 -0.39399 165 11ZZ 0.01415 0.00000 0.00000 0.00000 -0.39384 166 11XY 0.00000 0.00041 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00058 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 169 12XX 0.00870 0.00000 0.00000 0.00000 -0.12803 170 12YY 0.00899 0.00000 0.00000 0.00000 -0.12733 171 12ZZ 0.01113 0.00000 0.00000 0.00000 -0.12753 172 12XY 0.00000 -0.00005 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 -0.00166 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 -0.00067 0.00000 146 147 148 149 150 146 2S 4.75631 147 3S -2.60376 2.02136 148 4S -3.80047 2.99345 4.46627 149 5S -0.50920 0.06003 -0.09327 1.04821 150 6S -1.04538 0.53161 0.67559 0.62088 0.60508 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ -0.00768 0.01656 0.01729 -0.02843 0.05569 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.01460 -0.02162 -0.03454 0.04312 0.01597 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ -0.00982 0.02280 0.05060 -0.05860 -0.09638 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ -0.10063 0.08351 0.13789 -0.06134 -0.04070 163 11XX 1.82965 -1.13849 -1.67000 -0.15028 -0.39016 164 11YY 1.83171 -1.14106 -1.67522 -0.13640 -0.41001 165 11ZZ 1.83053 -1.13956 -1.67221 -0.15092 -0.38258 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.61149 -0.40797 -0.60578 -0.00423 -0.12252 170 12YY 0.60470 -0.39703 -0.58545 -0.02735 -0.13419 171 12ZZ 0.60791 -0.40337 -0.59725 -0.01274 -0.12899 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 7PX 2.30189 152 7PY 0.00000 2.30579 153 7PZ 0.00000 0.00000 2.30291 154 8PX -0.85645 0.00000 0.00000 2.44434 155 8PY 0.00000 -0.86796 0.00000 0.00000 2.47771 156 8PZ 0.00000 0.00000 -0.85936 0.00000 0.00000 157 9PX 0.04860 0.00000 0.00000 -0.29278 0.00000 158 9PY 0.00000 0.07320 0.00000 0.00000 -0.35589 159 9PZ 0.00000 0.00000 0.05543 0.00000 0.00000 160 10PX 0.12612 0.00000 0.00000 -0.28096 0.00000 161 10PY 0.00000 0.13456 0.00000 0.00000 -0.34967 162 10PZ 0.00000 0.00000 0.12198 0.00000 0.00000 163 11XX 0.00000 0.00000 -0.01182 0.00000 0.00000 164 11YY 0.00000 0.00000 -0.01000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 -0.01447 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ -0.00395 0.00000 0.00000 0.01105 0.00000 168 11YZ 0.00000 -0.00194 0.00000 0.00000 0.00547 169 12XX 0.00000 0.00000 -0.01911 0.00000 0.00000 170 12YY 0.00000 0.00000 -0.02284 0.00000 0.00000 171 12ZZ 0.00000 0.00000 -0.00687 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.01199 0.00000 0.00000 -0.02837 0.00000 174 12YZ 0.00000 0.00857 0.00000 0.00000 -0.02294 156 157 158 159 160 156 8PZ 2.45227 157 9PX 0.00000 0.64076 158 9PY 0.00000 0.00000 0.75210 159 9PZ -0.30830 0.00000 0.00000 0.66786 160 10PX 0.00000 0.46436 0.00000 0.00000 0.34564 161 10PY 0.00000 0.00000 0.60887 0.00000 0.00000 162 10PZ -0.28801 0.00000 0.00000 0.48675 0.00000 163 11XX 0.00852 0.00000 0.00000 -0.00619 0.00000 164 11YY 0.00375 0.00000 0.00000 0.00336 0.00000 165 11ZZ 0.01587 0.00000 0.00000 -0.01989 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 -0.02116 0.00000 0.00000 -0.00640 168 11YZ 0.00000 0.00000 -0.01008 0.00000 0.00000 169 12XX 0.01191 0.00000 0.00000 -0.00435 0.00000 170 12YY 0.01709 0.00000 0.00000 -0.01186 0.00000 171 12ZZ -0.02021 0.00000 0.00000 0.05206 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.04871 0.00000 0.00000 0.03575 174 12YZ 0.00000 0.00000 0.04061 0.00000 0.00000 161 162 163 164 165 161 10PY 0.49740 162 10PZ 0.00000 0.36585 163 11XX 0.00000 -0.04396 2.71829 164 11YY 0.00000 -0.04317 -0.25348 2.72124 165 11ZZ 0.00000 -0.04924 -0.25394 -0.25309 2.71945 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ -0.00635 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 -0.02046 0.29505 0.23500 0.22799 170 12YY 0.00000 -0.02576 0.22489 0.29634 0.22399 171 12ZZ 0.00000 0.02092 0.22624 0.23371 0.29208 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.03278 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 11XY 1.98229 167 11XZ 0.00000 1.98160 168 11YZ 0.00000 0.00000 1.98243 169 12XX 0.00000 0.00000 0.00000 0.09188 170 12YY 0.00000 0.00000 0.00000 0.08764 0.08777 171 12ZZ 0.00000 0.00000 0.00000 0.08814 0.08538 172 12XY 0.04338 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.04576 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.04279 0.00000 0.00000 171 172 173 174 171 12ZZ 0.09401 172 12XY 0.00000 0.00138 173 12XZ 0.00000 0.00000 0.00564 174 12YZ 0.00000 0.00000 0.00000 0.00333 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 2.12839 2 2S -0.13042 2.18816 3 2PX 0.00000 0.00000 1.99893 4 2PY 0.00000 0.00000 0.00000 2.00945 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.99310 6 3S -0.00020 -0.02491 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00127 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00823 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00203 10 4S 0.00019 -0.00150 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00127 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00030 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00125 14 5XX 0.00004 -0.00348 0.00000 0.00000 0.00000 15 5YY 0.00005 -0.00550 0.00000 0.00000 0.00000 16 5ZZ 0.00004 -0.00248 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 Al 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 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00001 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00001 -0.00004 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 -0.00002 0.00015 0.00000 0.00000 30 4PX -0.00001 -0.00003 0.00010 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00000 -0.00008 -0.00009 -0.00027 0.00000 45 3PX 0.00000 -0.00049 0.00001 -0.00076 0.00000 46 3PY 0.00001 -0.00136 -0.00072 -0.00136 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 48 4S 0.00000 0.00027 -0.00005 -0.00015 0.00000 49 4PX 0.00005 -0.00206 0.00000 -0.00149 0.00000 50 4PY 0.00016 -0.00545 -0.00141 -0.00190 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 52 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YY 0.00000 -0.00003 -0.00002 -0.00001 0.00000 54 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 5XY 0.00000 -0.00003 0.00000 -0.00003 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 -0.00008 -0.00009 -0.00027 0.00000 64 3PX 0.00000 -0.00049 0.00001 -0.00076 0.00000 65 3PY 0.00001 -0.00136 -0.00072 -0.00136 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 67 4S 0.00000 0.00027 -0.00005 -0.00015 0.00000 68 4PX 0.00005 -0.00206 0.00000 -0.00149 0.00000 69 4PY 0.00016 -0.00545 -0.00141 -0.00190 0.00000 70 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 71 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YY 0.00000 -0.00003 -0.00002 -0.00001 0.00000 73 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00000 -0.00003 0.00000 -0.00003 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00000 119 5S 0.00000 0.00001 -0.00001 0.00000 -0.00002 120 6S 0.00002 -0.00042 -0.00011 0.00000 -0.00004 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 -0.00010 -0.00009 0.00000 -0.00014 128 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 129 9PZ 0.00000 -0.00008 -0.00012 0.00000 -0.00009 130 10PX 0.00006 -0.00248 -0.00060 0.00000 -0.00134 131 10PY 0.00000 0.00000 0.00000 -0.00016 0.00000 132 10PZ 0.00006 -0.00232 -0.00127 0.00000 -0.00076 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00002 0.00002 0.00000 -0.00007 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 -0.00004 -0.00010 0.00000 -0.00004 142 12XY 0.00000 0.00000 0.00000 -0.00001 0.00000 143 12XZ 0.00000 -0.00020 -0.00007 0.00000 -0.00010 144 12YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00001 -0.00001 0.00000 -0.00002 150 6S 0.00002 -0.00042 -0.00011 0.00000 -0.00004 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 -0.00010 -0.00009 0.00000 -0.00014 158 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 159 9PZ 0.00000 -0.00008 -0.00012 0.00000 -0.00009 160 10PX 0.00006 -0.00248 -0.00060 0.00000 -0.00134 161 10PY 0.00000 0.00000 0.00000 -0.00016 0.00000 162 10PZ 0.00006 -0.00232 -0.00127 0.00000 -0.00076 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00002 0.00002 0.00000 -0.00007 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 -0.00004 -0.00010 0.00000 -0.00004 172 12XY 0.00000 0.00000 0.00000 -0.00001 0.00000 173 12XZ 0.00000 -0.00020 -0.00007 0.00000 -0.00010 174 12YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 6 7 8 9 10 6 3S 0.63261 7 3PX 0.00000 0.18161 8 3PY 0.00000 0.00000 0.25512 9 3PZ 0.00000 0.00000 0.00000 0.13408 10 4S -0.03642 0.00000 0.00000 0.00000 0.03382 11 4PX 0.00000 0.00998 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00860 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.01107 0.00000 14 5XX -0.01702 0.00000 0.00000 0.00000 -0.00423 15 5YY 0.00652 0.00000 0.00000 0.00000 0.00517 16 5ZZ -0.03649 0.00000 0.00000 0.00000 0.00199 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 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00001 0.00001 0.00000 0.00000 -0.00002 22 2PX 0.00000 -0.00004 0.00000 0.00000 0.00015 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00153 0.00004 0.00000 0.00000 0.00532 26 3PX 0.00004 0.00451 0.00000 0.00000 -0.00300 27 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 29 4S 0.00532 -0.00300 0.00000 0.00000 -0.00572 30 4PX 0.00708 -0.00102 0.00000 0.00000 -0.00936 31 4PY 0.00000 0.00000 0.00128 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00029 0.00000 33 5XX 0.00066 0.00200 0.00000 0.00000 0.00025 34 5YY 0.00004 -0.00007 0.00000 0.00000 -0.00039 35 5ZZ -0.00010 -0.00027 0.00000 0.00000 -0.00011 36 5XY 0.00000 0.00000 0.00008 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 -0.00007 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00002 0.00005 0.00000 -0.00006 40 2S -0.00014 -0.00053 -0.00160 0.00000 0.00192 41 2PX -0.00042 0.00000 -0.00111 0.00000 -0.00005 42 2PY -0.00139 -0.00103 -0.00170 0.00000 0.00016 43 2PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 44 3S -0.00120 0.00471 0.01417 0.00000 -0.00734 45 3PX 0.01427 0.00000 0.03254 0.00000 0.00409 46 3PY 0.05058 0.03010 0.04449 0.00000 -0.00582 47 3PZ 0.00000 0.00000 0.00000 0.01198 0.00000 48 4S -0.01702 -0.00319 -0.01165 0.00000 -0.00437 49 4PX 0.01339 0.00075 0.02347 0.00000 0.00634 50 4PY 0.04779 0.02166 0.01966 0.00000 -0.00769 51 4PZ 0.00000 0.00000 0.00000 0.01744 0.00000 52 5XX 0.00001 -0.00032 0.00057 0.00000 0.00040 53 5YY 0.00311 0.00177 0.00177 0.00000 -0.00073 54 5ZZ -0.00082 -0.00031 -0.00087 0.00000 0.00013 55 5XY 0.00111 0.00003 0.00121 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00014 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00037 0.00000 58 4 Cl 1S 0.00000 0.00002 0.00005 0.00000 -0.00006 59 2S -0.00014 -0.00053 -0.00160 0.00000 0.00192 60 2PX -0.00042 0.00000 -0.00111 0.00000 -0.00005 61 2PY -0.00139 -0.00103 -0.00170 0.00000 0.00016 62 2PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 63 3S -0.00120 0.00471 0.01417 0.00000 -0.00734 64 3PX 0.01427 0.00000 0.03254 0.00000 0.00409 65 3PY 0.05058 0.03010 0.04449 0.00000 -0.00582 66 3PZ 0.00000 0.00000 0.00000 0.01198 0.00000 67 4S -0.01702 -0.00319 -0.01165 0.00000 -0.00437 68 4PX 0.01339 0.00075 0.02347 0.00000 0.00634 69 4PY 0.04779 0.02166 0.01966 0.00000 -0.00769 70 4PZ 0.00000 0.00000 0.00000 0.01744 0.00000 71 5XX 0.00001 -0.00032 0.00057 0.00000 0.00040 72 5YY 0.00311 0.00177 0.00177 0.00000 -0.00073 73 5ZZ -0.00082 -0.00031 -0.00087 0.00000 0.00013 74 5XY 0.00111 0.00003 0.00121 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00014 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00037 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00006 83 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00032 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00015 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00001 0.00004 -0.00001 0.00000 -0.00008 87 4PX -0.00002 -0.00008 -0.00003 0.00000 -0.00095 88 4PY 0.00001 0.00003 0.00000 0.00000 0.00036 89 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 -0.00001 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00002 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00006 102 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00032 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00015 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S -0.00001 0.00004 -0.00001 0.00000 -0.00008 106 4PX -0.00002 -0.00008 -0.00003 0.00000 -0.00095 107 4PY 0.00001 0.00003 0.00000 0.00000 0.00036 108 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00002 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 116 2S 0.00001 0.00011 0.00000 0.00008 0.00121 117 3S 0.00002 -0.00029 0.00000 -0.00027 -0.00221 118 4S 0.00015 -0.00090 0.00000 -0.00087 -0.00609 119 5S -0.00222 0.00347 0.00000 0.00368 0.00082 120 6S -0.00261 -0.00899 0.00000 -0.00467 -0.01004 121 7PX 0.00001 0.00001 0.00000 0.00002 -0.00002 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00001 0.00001 0.00000 0.00001 -0.00001 124 8PX -0.00059 -0.00054 0.00000 -0.00102 0.00028 125 8PY 0.00000 0.00000 -0.00010 0.00000 0.00000 126 8PZ -0.00046 -0.00095 0.00000 -0.00056 0.00009 127 9PX 0.01049 0.00796 0.00000 0.01695 -0.00100 128 9PY 0.00000 0.00000 0.00207 0.00000 0.00000 129 9PZ 0.00897 0.01603 0.00000 0.00866 -0.00069 130 10PX 0.02698 0.00808 0.00000 0.02631 -0.00449 131 10PY 0.00000 0.00000 0.00500 0.00000 0.00000 132 10PZ 0.02071 0.02340 0.00000 0.00970 -0.00309 133 11XX -0.00005 0.00035 0.00000 0.00018 0.00235 134 11YY 0.00012 0.00037 0.00000 0.00032 0.00233 135 11ZZ -0.00009 0.00007 0.00000 0.00019 0.00240 136 11XY 0.00000 0.00000 -0.00001 0.00000 0.00000 137 11XZ -0.00007 -0.00004 0.00000 -0.00006 -0.00002 138 11YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 139 12XX 0.00021 0.00051 0.00000 0.00232 0.00430 140 12YY -0.00074 0.00075 0.00000 0.00060 0.00365 141 12ZZ 0.00191 0.00526 0.00000 0.00168 0.00394 142 12XY 0.00000 0.00000 0.00033 0.00000 0.00000 143 12XZ 0.00345 0.00088 0.00000 0.00125 -0.00013 144 12YZ 0.00000 0.00000 0.00044 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 146 2S 0.00001 0.00011 0.00000 0.00008 0.00121 147 3S 0.00002 -0.00029 0.00000 -0.00027 -0.00221 148 4S 0.00015 -0.00090 0.00000 -0.00087 -0.00609 149 5S -0.00222 0.00347 0.00000 0.00368 0.00082 150 6S -0.00261 -0.00899 0.00000 -0.00467 -0.01004 151 7PX 0.00001 0.00001 0.00000 0.00002 -0.00002 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00001 0.00001 0.00000 0.00001 -0.00001 154 8PX -0.00059 -0.00054 0.00000 -0.00102 0.00028 155 8PY 0.00000 0.00000 -0.00010 0.00000 0.00000 156 8PZ -0.00046 -0.00095 0.00000 -0.00056 0.00009 157 9PX 0.01049 0.00796 0.00000 0.01695 -0.00100 158 9PY 0.00000 0.00000 0.00207 0.00000 0.00000 159 9PZ 0.00897 0.01603 0.00000 0.00866 -0.00069 160 10PX 0.02698 0.00808 0.00000 0.02631 -0.00449 161 10PY 0.00000 0.00000 0.00500 0.00000 0.00000 162 10PZ 0.02071 0.02340 0.00000 0.00970 -0.00309 163 11XX -0.00005 0.00035 0.00000 0.00018 0.00235 164 11YY 0.00012 0.00037 0.00000 0.00032 0.00233 165 11ZZ -0.00009 0.00007 0.00000 0.00019 0.00240 166 11XY 0.00000 0.00000 -0.00001 0.00000 0.00000 167 11XZ -0.00007 -0.00004 0.00000 -0.00006 -0.00002 168 11YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 169 12XX 0.00021 0.00051 0.00000 0.00232 0.00430 170 12YY -0.00074 0.00075 0.00000 0.00060 0.00365 171 12ZZ 0.00191 0.00526 0.00000 0.00168 0.00394 172 12XY 0.00000 0.00000 0.00033 0.00000 0.00000 173 12XZ 0.00345 0.00088 0.00000 0.00125 -0.00013 174 12YZ 0.00000 0.00000 0.00044 0.00000 0.00000 11 12 13 14 15 11 4PX 0.04216 12 4PY 0.00000 0.01473 13 4PZ 0.00000 0.00000 0.01683 14 5XX 0.00000 0.00000 0.00000 0.01234 15 5YY 0.00000 0.00000 0.00000 -0.00378 0.01960 16 5ZZ 0.00000 0.00000 0.00000 0.00135 -0.00274 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 Al 1S -0.00001 0.00000 0.00000 0.00000 0.00000 21 2S -0.00003 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00010 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00708 0.00000 0.00000 0.00066 0.00004 26 3PX -0.00102 0.00000 0.00000 0.00200 -0.00007 27 3PY 0.00000 0.00128 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.00029 0.00000 0.00000 29 4S -0.00936 0.00000 0.00000 0.00025 -0.00039 30 4PX -0.00809 0.00000 0.00000 0.00022 -0.00128 31 4PY 0.00000 0.00161 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00109 0.00000 0.00000 33 5XX 0.00022 0.00000 0.00000 0.00030 -0.00003 34 5YY -0.00128 0.00000 0.00000 -0.00003 0.00000 35 5ZZ 0.00067 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00019 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00016 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 -0.00006 0.00000 0.00000 0.00001 40 2S 0.00011 0.00171 0.00000 0.00003 -0.00042 41 2PX -0.00018 -0.00005 0.00000 0.00002 -0.00048 42 2PY -0.00011 0.00006 0.00000 -0.00002 -0.00016 43 2PZ 0.00000 0.00000 -0.00025 0.00000 0.00000 44 3S -0.00110 -0.00591 0.00000 -0.00045 0.00470 45 3PX 0.00968 0.00245 0.00000 -0.00045 0.01363 46 3PY 0.00475 -0.00136 0.00000 -0.00016 0.00159 47 3PZ 0.00000 0.00000 0.01075 0.00000 0.00000 48 4S -0.00189 -0.00498 0.00000 0.00006 0.00215 49 4PX 0.01664 0.00376 0.00000 -0.00215 0.01152 50 4PY 0.00579 0.00061 0.00000 0.00126 -0.00023 51 4PZ 0.00000 0.00000 0.01689 0.00000 0.00000 52 5XX -0.00042 0.00041 0.00000 -0.00003 0.00016 53 5YY 0.00061 -0.00052 0.00000 0.00001 0.00002 54 5ZZ 0.00003 0.00018 0.00000 0.00002 -0.00011 55 5XY 0.00004 0.00000 0.00000 -0.00002 0.00035 56 5XZ 0.00000 0.00000 0.00002 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00008 0.00000 0.00000 58 4 Cl 1S 0.00000 -0.00006 0.00000 0.00000 0.00001 59 2S 0.00011 0.00171 0.00000 0.00003 -0.00042 60 2PX -0.00018 -0.00005 0.00000 0.00002 -0.00048 61 2PY -0.00011 0.00006 0.00000 -0.00002 -0.00016 62 2PZ 0.00000 0.00000 -0.00025 0.00000 0.00000 63 3S -0.00110 -0.00591 0.00000 -0.00045 0.00470 64 3PX 0.00968 0.00245 0.00000 -0.00045 0.01363 65 3PY 0.00475 -0.00136 0.00000 -0.00016 0.00159 66 3PZ 0.00000 0.00000 0.01075 0.00000 0.00000 67 4S -0.00189 -0.00498 0.00000 0.00006 0.00215 68 4PX 0.01664 0.00376 0.00000 -0.00215 0.01152 69 4PY 0.00579 0.00061 0.00000 0.00126 -0.00023 70 4PZ 0.00000 0.00000 0.01689 0.00000 0.00000 71 5XX -0.00042 0.00041 0.00000 -0.00003 0.00016 72 5YY 0.00061 -0.00052 0.00000 0.00001 0.00002 73 5ZZ 0.00003 0.00018 0.00000 0.00002 -0.00011 74 5XY 0.00004 0.00000 0.00000 -0.00002 0.00035 75 5XZ 0.00000 0.00000 0.00002 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00008 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00002 -0.00001 0.00000 0.00000 0.00000 79 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00012 0.00004 0.00000 0.00000 0.00000 83 3PX -0.00085 0.00002 0.00000 0.00000 0.00000 84 3PY 0.00021 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 86 4S -0.00004 -0.00011 0.00000 0.00000 0.00000 87 4PX -0.00182 -0.00006 0.00000 -0.00003 0.00000 88 4PY 0.00040 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 90 5XX -0.00002 0.00001 0.00000 0.00000 0.00000 91 5YY 0.00003 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00002 -0.00001 0.00000 0.00000 0.00000 98 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00012 0.00004 0.00000 0.00000 0.00000 102 3PX -0.00085 0.00002 0.00000 0.00000 0.00000 103 3PY 0.00021 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 105 4S -0.00004 -0.00011 0.00000 0.00000 0.00000 106 4PX -0.00182 -0.00006 0.00000 -0.00003 0.00000 107 4PY 0.00040 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 109 5XX -0.00002 0.00001 0.00000 0.00000 0.00000 110 5YY 0.00003 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S -0.00002 0.00000 -0.00002 0.00000 0.00000 116 2S 0.00063 0.00000 0.00069 0.00000 0.00000 117 3S -0.00105 0.00000 -0.00123 0.00000 0.00000 118 4S -0.00268 0.00000 -0.00333 -0.00001 0.00000 119 5S -0.00064 0.00000 0.00020 0.00016 -0.00009 120 6S -0.01149 0.00000 -0.00714 0.00116 -0.00066 121 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ -0.00001 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00004 0.00000 0.00011 0.00001 0.00000 125 8PY 0.00000 -0.00023 0.00000 0.00000 0.00000 126 8PZ 0.00010 0.00000 0.00003 -0.00013 0.00000 127 9PX -0.00006 0.00000 -0.00061 -0.00018 -0.00053 128 9PY 0.00000 0.00460 0.00000 0.00000 0.00000 129 9PZ -0.00090 0.00000 -0.00028 0.00308 -0.00042 130 10PX 0.00190 0.00000 -0.00229 -0.00004 -0.00433 131 10PY 0.00000 0.01091 0.00000 0.00000 0.00000 132 10PZ -0.00340 0.00000 0.00095 0.00695 -0.00325 133 11XX 0.00126 0.00000 0.00117 0.00001 0.00000 134 11YY 0.00106 0.00000 0.00130 0.00000 0.00000 135 11ZZ 0.00114 0.00000 0.00138 -0.00005 0.00000 136 11XY 0.00000 -0.00002 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00001 0.00000 138 11YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 139 12XX 0.00180 0.00000 0.00241 -0.00017 0.00003 140 12YY 0.00230 0.00000 0.00198 -0.00010 0.00002 141 12ZZ 0.00194 0.00000 0.00110 0.00055 -0.00017 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 -0.00018 -0.00012 144 12YZ 0.00000 0.00025 0.00000 0.00000 0.00000 145 8 Br 1S -0.00002 0.00000 -0.00002 0.00000 0.00000 146 2S 0.00063 0.00000 0.00069 0.00000 0.00000 147 3S -0.00105 0.00000 -0.00123 0.00000 0.00000 148 4S -0.00268 0.00000 -0.00333 -0.00001 0.00000 149 5S -0.00064 0.00000 0.00020 0.00016 -0.00009 150 6S -0.01149 0.00000 -0.00714 0.00116 -0.00066 151 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ -0.00001 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00004 0.00000 0.00011 0.00001 0.00000 155 8PY 0.00000 -0.00023 0.00000 0.00000 0.00000 156 8PZ 0.00010 0.00000 0.00003 -0.00013 0.00000 157 9PX -0.00006 0.00000 -0.00061 -0.00018 -0.00053 158 9PY 0.00000 0.00460 0.00000 0.00000 0.00000 159 9PZ -0.00090 0.00000 -0.00028 0.00308 -0.00042 160 10PX 0.00190 0.00000 -0.00229 -0.00004 -0.00433 161 10PY 0.00000 0.01091 0.00000 0.00000 0.00000 162 10PZ -0.00340 0.00000 0.00095 0.00695 -0.00325 163 11XX 0.00126 0.00000 0.00117 0.00001 0.00000 164 11YY 0.00106 0.00000 0.00130 0.00000 0.00000 165 11ZZ 0.00114 0.00000 0.00138 -0.00005 0.00000 166 11XY 0.00000 -0.00002 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00001 0.00000 168 11YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 169 12XX 0.00180 0.00000 0.00241 -0.00017 0.00003 170 12YY 0.00230 0.00000 0.00198 -0.00010 0.00002 171 12ZZ 0.00194 0.00000 0.00110 0.00055 -0.00017 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 -0.00018 -0.00012 174 12YZ 0.00000 0.00025 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01144 17 5XY 0.00000 0.01982 18 5XZ 0.00000 0.00000 0.01395 19 5YZ 0.00000 0.00000 0.00000 0.01087 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 2.12839 21 2S 0.00000 0.00000 0.00000 0.00000 -0.13042 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00010 0.00000 0.00000 0.00000 -0.00020 26 3PX -0.00027 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00008 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 29 4S -0.00011 0.00000 0.00000 0.00000 0.00019 30 4PX 0.00067 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00019 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.00016 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00004 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00005 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 5XY 0.00000 0.00004 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00002 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00001 0.00000 0.00000 0.00000 40 2S 0.00000 -0.00049 0.00000 0.00000 0.00000 41 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 42 2PY 0.00001 -0.00079 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 -0.00006 -0.00016 0.00000 44 3S -0.00046 0.00487 0.00000 0.00000 0.00000 45 3PX -0.00070 -0.00001 0.00000 0.00000 0.00000 46 3PY -0.00189 0.01816 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.00243 0.00686 0.00000 48 4S 0.00005 0.00102 0.00000 0.00000 0.00000 49 4PX -0.00176 0.00030 0.00000 0.00000 0.00000 50 4PY -0.00412 0.00586 0.00000 0.00000 0.00000 51 4PZ 0.00000 0.00000 0.00261 0.00781 0.00000 52 5XX 0.00000 -0.00010 0.00000 0.00000 0.00000 53 5YY -0.00006 0.00063 0.00000 0.00000 0.00000 54 5ZZ 0.00003 -0.00014 0.00000 0.00000 0.00000 55 5XY -0.00004 0.00017 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00008 0.00000 57 5YZ 0.00000 0.00000 0.00005 0.00016 0.00000 58 4 Cl 1S 0.00000 0.00001 0.00000 0.00000 0.00000 59 2S 0.00000 -0.00049 0.00000 0.00000 0.00000 60 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 61 2PY 0.00001 -0.00079 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 -0.00006 -0.00016 0.00000 63 3S -0.00046 0.00487 0.00000 0.00000 0.00000 64 3PX -0.00070 -0.00001 0.00000 0.00000 0.00000 65 3PY -0.00189 0.01816 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00243 0.00686 0.00000 67 4S 0.00005 0.00102 0.00000 0.00000 0.00000 68 4PX -0.00176 0.00030 0.00000 0.00000 0.00000 69 4PY -0.00412 0.00586 0.00000 0.00000 0.00000 70 4PZ 0.00000 0.00000 0.00261 0.00781 0.00000 71 5XX 0.00000 -0.00010 0.00000 0.00000 0.00000 72 5YY -0.00006 0.00063 0.00000 0.00000 0.00000 73 5ZZ 0.00003 -0.00014 0.00000 0.00000 0.00000 74 5XY -0.00004 0.00017 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00008 0.00000 76 5YZ 0.00000 0.00000 0.00005 0.00016 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 -0.00001 0.00000 0.00000 0.00005 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00016 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00000 -0.00001 0.00000 0.00000 0.00005 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00016 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00001 0.00000 0.00000 117 3S -0.00001 0.00000 -0.00006 0.00000 0.00000 118 4S -0.00007 0.00000 -0.00024 0.00000 0.00000 119 5S 0.00096 0.00000 0.00156 0.00000 0.00000 120 6S 0.00090 0.00000 0.00167 0.00000 0.00002 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX -0.00012 0.00000 -0.00023 0.00000 0.00000 125 8PY 0.00000 -0.00003 0.00000 -0.00003 0.00000 126 8PZ 0.00001 0.00000 -0.00027 0.00000 0.00000 127 9PX 0.00310 0.00000 0.00449 0.00000 0.00000 128 9PY 0.00000 0.00111 0.00000 0.00090 0.00000 129 9PZ -0.00023 0.00000 0.00540 0.00000 0.00000 130 10PX 0.00649 0.00000 0.00372 0.00000 0.00006 131 10PY 0.00000 0.00273 0.00000 0.00246 0.00000 132 10PZ -0.00051 0.00000 0.00473 0.00000 0.00006 133 11XX 0.00001 0.00000 0.00006 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00006 0.00000 0.00000 135 11ZZ 0.00001 0.00000 0.00004 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ -0.00001 0.00000 -0.00003 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00012 0.00000 0.00022 0.00000 0.00000 140 12YY 0.00007 0.00000 0.00003 0.00000 0.00000 141 12ZZ 0.00004 0.00000 0.00071 0.00000 0.00000 142 12XY 0.00000 -0.00002 0.00000 0.00011 0.00000 143 12XZ 0.00020 0.00000 0.00048 0.00000 0.00000 144 12YZ 0.00000 0.00021 0.00000 0.00011 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00001 0.00000 0.00000 147 3S -0.00001 0.00000 -0.00006 0.00000 0.00000 148 4S -0.00007 0.00000 -0.00024 0.00000 0.00000 149 5S 0.00096 0.00000 0.00156 0.00000 0.00000 150 6S 0.00090 0.00000 0.00167 0.00000 0.00002 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX -0.00012 0.00000 -0.00023 0.00000 0.00000 155 8PY 0.00000 -0.00003 0.00000 -0.00003 0.00000 156 8PZ 0.00001 0.00000 -0.00027 0.00000 0.00000 157 9PX 0.00310 0.00000 0.00449 0.00000 0.00000 158 9PY 0.00000 0.00111 0.00000 0.00090 0.00000 159 9PZ -0.00023 0.00000 0.00540 0.00000 0.00000 160 10PX 0.00649 0.00000 0.00372 0.00000 0.00006 161 10PY 0.00000 0.00273 0.00000 0.00246 0.00000 162 10PZ -0.00051 0.00000 0.00473 0.00000 0.00006 163 11XX 0.00001 0.00000 0.00006 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00006 0.00000 0.00000 165 11ZZ 0.00001 0.00000 0.00004 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ -0.00001 0.00000 -0.00003 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00012 0.00000 0.00022 0.00000 0.00000 170 12YY 0.00007 0.00000 0.00003 0.00000 0.00000 171 12ZZ 0.00004 0.00000 0.00071 0.00000 0.00000 172 12XY 0.00000 -0.00002 0.00000 0.00011 0.00000 173 12XZ 0.00020 0.00000 0.00048 0.00000 0.00000 174 12YZ 0.00000 0.00021 0.00000 0.00011 0.00000 21 22 23 24 25 21 2S 2.18816 22 2PX 0.00000 1.99893 23 2PY 0.00000 0.00000 2.00945 24 2PZ 0.00000 0.00000 0.00000 1.99310 25 3S -0.02491 0.00000 0.00000 0.00000 0.63261 26 3PX 0.00000 -0.00127 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00823 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00203 0.00000 29 4S -0.00150 0.00000 0.00000 0.00000 -0.03642 30 4PX 0.00000 -0.00127 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00030 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00125 0.00000 33 5XX -0.00348 0.00000 0.00000 0.00000 -0.01702 34 5YY -0.00550 0.00000 0.00000 0.00000 0.00652 35 5ZZ -0.00248 0.00000 0.00000 0.00000 -0.03649 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 0.00000 0.00000 0.00000 0.00000 -0.00001 49 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 54 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.00000 0.00000 -0.00001 68 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 69 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 73 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 79 2PX 0.00000 0.00000 0.00000 0.00000 -0.00042 80 2PY 0.00000 0.00000 0.00000 0.00000 -0.00139 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.00008 -0.00009 -0.00027 0.00000 -0.00120 83 3PX -0.00049 0.00001 -0.00076 0.00000 0.01427 84 3PY -0.00136 -0.00072 -0.00136 0.00000 0.05058 85 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00000 86 4S 0.00027 -0.00005 -0.00015 0.00000 -0.01702 87 4PX -0.00206 0.00000 -0.00149 0.00000 0.01339 88 4PY -0.00545 -0.00141 -0.00190 0.00000 0.04779 89 4PZ 0.00000 0.00000 0.00000 -0.00060 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00001 91 5YY -0.00003 -0.00002 -0.00001 0.00000 0.00311 92 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.00082 93 5XY -0.00003 0.00000 -0.00003 0.00000 0.00111 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 98 2PX 0.00000 0.00000 0.00000 0.00000 -0.00042 99 2PY 0.00000 0.00000 0.00000 0.00000 -0.00139 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S -0.00008 -0.00009 -0.00027 0.00000 -0.00120 102 3PX -0.00049 0.00001 -0.00076 0.00000 0.01427 103 3PY -0.00136 -0.00072 -0.00136 0.00000 0.05058 104 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00000 105 4S 0.00027 -0.00005 -0.00015 0.00000 -0.01702 106 4PX -0.00206 0.00000 -0.00149 0.00000 0.01339 107 4PY -0.00545 -0.00141 -0.00190 0.00000 0.04779 108 4PZ 0.00000 0.00000 0.00000 -0.00060 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00001 110 5YY -0.00003 -0.00002 -0.00001 0.00000 0.00311 111 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.00082 112 5XY -0.00003 0.00000 -0.00003 0.00000 0.00111 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00001 117 3S 0.00000 0.00000 0.00000 0.00000 0.00002 118 4S 0.00000 0.00000 0.00000 0.00000 0.00015 119 5S 0.00001 -0.00001 0.00000 -0.00002 -0.00222 120 6S -0.00042 -0.00011 0.00000 -0.00004 -0.00261 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00001 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001 124 8PX 0.00000 0.00000 0.00000 0.00000 -0.00059 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 127 9PX -0.00010 -0.00009 0.00000 -0.00014 0.01049 128 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 129 9PZ -0.00008 -0.00012 0.00000 -0.00009 0.00897 130 10PX -0.00248 -0.00060 0.00000 -0.00134 0.02698 131 10PY 0.00000 0.00000 -0.00016 0.00000 0.00000 132 10PZ -0.00232 -0.00127 0.00000 -0.00076 0.02071 133 11XX 0.00000 0.00000 0.00000 0.00000 -0.00005 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00012 135 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.00009 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00002 0.00002 0.00000 -0.00007 0.00021 140 12YY 0.00000 0.00000 0.00000 0.00000 -0.00074 141 12ZZ -0.00004 -0.00010 0.00000 -0.00004 0.00191 142 12XY 0.00000 0.00000 -0.00001 0.00000 0.00000 143 12XZ -0.00020 -0.00007 0.00000 -0.00010 0.00345 144 12YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00001 147 3S 0.00000 0.00000 0.00000 0.00000 0.00002 148 4S 0.00000 0.00000 0.00000 0.00000 0.00015 149 5S 0.00001 -0.00001 0.00000 -0.00002 -0.00222 150 6S -0.00042 -0.00011 0.00000 -0.00004 -0.00261 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00001 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001 154 8PX 0.00000 0.00000 0.00000 0.00000 -0.00059 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 157 9PX -0.00010 -0.00009 0.00000 -0.00014 0.01049 158 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 159 9PZ -0.00008 -0.00012 0.00000 -0.00009 0.00897 160 10PX -0.00248 -0.00060 0.00000 -0.00134 0.02698 161 10PY 0.00000 0.00000 -0.00016 0.00000 0.00000 162 10PZ -0.00232 -0.00127 0.00000 -0.00076 0.02071 163 11XX 0.00000 0.00000 0.00000 0.00000 -0.00005 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00012 165 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.00009 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00002 0.00002 0.00000 -0.00007 0.00021 170 12YY 0.00000 0.00000 0.00000 0.00000 -0.00074 171 12ZZ -0.00004 -0.00010 0.00000 -0.00004 0.00191 172 12XY 0.00000 0.00000 -0.00001 0.00000 0.00000 173 12XZ -0.00020 -0.00007 0.00000 -0.00010 0.00345 174 12YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 26 27 28 29 30 26 3PX 0.18161 27 3PY 0.00000 0.25512 28 3PZ 0.00000 0.00000 0.13408 29 4S 0.00000 0.00000 0.00000 0.03382 30 4PX 0.00998 0.00000 0.00000 0.00000 0.04216 31 4PY 0.00000 -0.00860 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.01107 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00423 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00517 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00199 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00000 0.00000 -0.00001 -0.00002 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 42 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00000 0.00000 0.00000 0.00006 0.00012 45 3PX -0.00001 0.00000 0.00000 -0.00032 -0.00085 46 3PY 0.00000 0.00000 0.00000 0.00015 0.00021 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 0.00004 -0.00001 0.00000 -0.00008 -0.00004 49 4PX -0.00008 -0.00003 0.00000 -0.00095 -0.00182 50 4PY 0.00003 0.00000 0.00000 0.00036 0.00040 51 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 52 5XX 0.00000 0.00000 0.00000 -0.00001 -0.00002 53 5YY 0.00000 0.00000 0.00000 0.00002 0.00003 54 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 -0.00001 -0.00002 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00000 0.00006 0.00012 64 3PX -0.00001 0.00000 0.00000 -0.00032 -0.00085 65 3PY 0.00000 0.00000 0.00000 0.00015 0.00021 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00004 -0.00001 0.00000 -0.00008 -0.00004 68 4PX -0.00008 -0.00003 0.00000 -0.00095 -0.00182 69 4PY 0.00003 0.00000 0.00000 0.00036 0.00040 70 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00000 -0.00001 -0.00002 72 5YY 0.00000 0.00000 0.00000 0.00002 0.00003 73 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00002 0.00005 0.00000 -0.00006 0.00000 78 2S -0.00053 -0.00160 0.00000 0.00192 0.00011 79 2PX 0.00000 -0.00111 0.00000 -0.00005 -0.00018 80 2PY -0.00103 -0.00170 0.00000 0.00016 -0.00011 81 2PZ 0.00000 0.00000 -0.00032 0.00000 0.00000 82 3S 0.00471 0.01417 0.00000 -0.00734 -0.00110 83 3PX 0.00000 0.03254 0.00000 0.00409 0.00968 84 3PY 0.03010 0.04449 0.00000 -0.00582 0.00475 85 3PZ 0.00000 0.00000 0.01198 0.00000 0.00000 86 4S -0.00319 -0.01165 0.00000 -0.00437 -0.00189 87 4PX 0.00075 0.02347 0.00000 0.00634 0.01664 88 4PY 0.02166 0.01966 0.00000 -0.00769 0.00579 89 4PZ 0.00000 0.00000 0.01744 0.00000 0.00000 90 5XX -0.00032 0.00057 0.00000 0.00040 -0.00042 91 5YY 0.00177 0.00177 0.00000 -0.00073 0.00061 92 5ZZ -0.00031 -0.00087 0.00000 0.00013 0.00003 93 5XY 0.00003 0.00121 0.00000 0.00000 0.00004 94 5XZ 0.00000 0.00000 0.00014 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00037 0.00000 0.00000 96 6 Cl 1S 0.00002 0.00005 0.00000 -0.00006 0.00000 97 2S -0.00053 -0.00160 0.00000 0.00192 0.00011 98 2PX 0.00000 -0.00111 0.00000 -0.00005 -0.00018 99 2PY -0.00103 -0.00170 0.00000 0.00016 -0.00011 100 2PZ 0.00000 0.00000 -0.00032 0.00000 0.00000 101 3S 0.00471 0.01417 0.00000 -0.00734 -0.00110 102 3PX 0.00000 0.03254 0.00000 0.00409 0.00968 103 3PY 0.03010 0.04449 0.00000 -0.00582 0.00475 104 3PZ 0.00000 0.00000 0.01198 0.00000 0.00000 105 4S -0.00319 -0.01165 0.00000 -0.00437 -0.00189 106 4PX 0.00075 0.02347 0.00000 0.00634 0.01664 107 4PY 0.02166 0.01966 0.00000 -0.00769 0.00579 108 4PZ 0.00000 0.00000 0.01744 0.00000 0.00000 109 5XX -0.00032 0.00057 0.00000 0.00040 -0.00042 110 5YY 0.00177 0.00177 0.00000 -0.00073 0.00061 111 5ZZ -0.00031 -0.00087 0.00000 0.00013 0.00003 112 5XY 0.00003 0.00121 0.00000 0.00000 0.00004 113 5XZ 0.00000 0.00000 0.00014 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00037 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 -0.00004 -0.00002 116 2S 0.00011 0.00000 0.00008 0.00121 0.00063 117 3S -0.00029 0.00000 -0.00027 -0.00221 -0.00105 118 4S -0.00090 0.00000 -0.00087 -0.00609 -0.00268 119 5S 0.00347 0.00000 0.00368 0.00082 -0.00064 120 6S -0.00899 0.00000 -0.00467 -0.01004 -0.01149 121 7PX 0.00001 0.00000 0.00002 -0.00002 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00001 0.00000 0.00001 -0.00001 -0.00001 124 8PX -0.00054 0.00000 -0.00102 0.00028 0.00004 125 8PY 0.00000 -0.00010 0.00000 0.00000 0.00000 126 8PZ -0.00095 0.00000 -0.00056 0.00009 0.00010 127 9PX 0.00796 0.00000 0.01695 -0.00100 -0.00006 128 9PY 0.00000 0.00207 0.00000 0.00000 0.00000 129 9PZ 0.01603 0.00000 0.00866 -0.00069 -0.00090 130 10PX 0.00808 0.00000 0.02631 -0.00449 0.00190 131 10PY 0.00000 0.00500 0.00000 0.00000 0.00000 132 10PZ 0.02340 0.00000 0.00970 -0.00309 -0.00340 133 11XX 0.00035 0.00000 0.00018 0.00235 0.00126 134 11YY 0.00037 0.00000 0.00032 0.00233 0.00106 135 11ZZ 0.00007 0.00000 0.00019 0.00240 0.00114 136 11XY 0.00000 -0.00001 0.00000 0.00000 0.00000 137 11XZ -0.00004 0.00000 -0.00006 -0.00002 0.00000 138 11YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 139 12XX 0.00051 0.00000 0.00232 0.00430 0.00180 140 12YY 0.00075 0.00000 0.00060 0.00365 0.00230 141 12ZZ 0.00526 0.00000 0.00168 0.00394 0.00194 142 12XY 0.00000 0.00033 0.00000 0.00000 0.00000 143 12XZ 0.00088 0.00000 0.00125 -0.00013 0.00000 144 12YZ 0.00000 0.00044 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 -0.00004 -0.00002 146 2S 0.00011 0.00000 0.00008 0.00121 0.00063 147 3S -0.00029 0.00000 -0.00027 -0.00221 -0.00105 148 4S -0.00090 0.00000 -0.00087 -0.00609 -0.00268 149 5S 0.00347 0.00000 0.00368 0.00082 -0.00064 150 6S -0.00899 0.00000 -0.00467 -0.01004 -0.01149 151 7PX 0.00001 0.00000 0.00002 -0.00002 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00001 0.00000 0.00001 -0.00001 -0.00001 154 8PX -0.00054 0.00000 -0.00102 0.00028 0.00004 155 8PY 0.00000 -0.00010 0.00000 0.00000 0.00000 156 8PZ -0.00095 0.00000 -0.00056 0.00009 0.00010 157 9PX 0.00796 0.00000 0.01695 -0.00100 -0.00006 158 9PY 0.00000 0.00207 0.00000 0.00000 0.00000 159 9PZ 0.01603 0.00000 0.00866 -0.00069 -0.00090 160 10PX 0.00808 0.00000 0.02631 -0.00449 0.00190 161 10PY 0.00000 0.00500 0.00000 0.00000 0.00000 162 10PZ 0.02340 0.00000 0.00970 -0.00309 -0.00340 163 11XX 0.00035 0.00000 0.00018 0.00235 0.00126 164 11YY 0.00037 0.00000 0.00032 0.00233 0.00106 165 11ZZ 0.00007 0.00000 0.00019 0.00240 0.00114 166 11XY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 11XZ -0.00004 0.00000 -0.00006 -0.00002 0.00000 168 11YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 169 12XX 0.00051 0.00000 0.00232 0.00430 0.00180 170 12YY 0.00075 0.00000 0.00060 0.00365 0.00230 171 12ZZ 0.00526 0.00000 0.00168 0.00394 0.00194 172 12XY 0.00000 0.00033 0.00000 0.00000 0.00000 173 12XZ 0.00088 0.00000 0.00125 -0.00013 0.00000 174 12YZ 0.00000 0.00044 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.01473 32 4PZ 0.00000 0.01683 33 5XX 0.00000 0.00000 0.01234 34 5YY 0.00000 0.00000 -0.00378 0.01960 35 5ZZ 0.00000 0.00000 0.00135 -0.00274 0.01144 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S -0.00001 0.00000 0.00000 0.00000 0.00000 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00004 0.00000 0.00000 0.00000 0.00000 45 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 48 4S -0.00011 0.00000 0.00000 0.00000 0.00000 49 4PX -0.00006 0.00000 -0.00003 0.00000 0.00000 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 52 5XX 0.00001 0.00000 0.00000 0.00000 0.00000 53 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 54 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S -0.00001 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00004 0.00000 0.00000 0.00000 0.00000 64 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 67 4S -0.00011 0.00000 0.00000 0.00000 0.00000 68 4PX -0.00006 0.00000 -0.00003 0.00000 0.00000 69 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 71 5XX 0.00001 0.00000 0.00000 0.00000 0.00000 72 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 73 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00006 0.00000 0.00000 0.00001 0.00000 78 2S 0.00171 0.00000 0.00003 -0.00042 0.00000 79 2PX -0.00005 0.00000 0.00002 -0.00048 0.00000 80 2PY 0.00006 0.00000 -0.00002 -0.00016 0.00001 81 2PZ 0.00000 -0.00025 0.00000 0.00000 0.00000 82 3S -0.00591 0.00000 -0.00045 0.00470 -0.00046 83 3PX 0.00245 0.00000 -0.00045 0.01363 -0.00070 84 3PY -0.00136 0.00000 -0.00016 0.00159 -0.00189 85 3PZ 0.00000 0.01075 0.00000 0.00000 0.00000 86 4S -0.00498 0.00000 0.00006 0.00215 0.00005 87 4PX 0.00376 0.00000 -0.00215 0.01152 -0.00176 88 4PY 0.00061 0.00000 0.00126 -0.00023 -0.00412 89 4PZ 0.00000 0.01689 0.00000 0.00000 0.00000 90 5XX 0.00041 0.00000 -0.00003 0.00016 0.00000 91 5YY -0.00052 0.00000 0.00001 0.00002 -0.00006 92 5ZZ 0.00018 0.00000 0.00002 -0.00011 0.00003 93 5XY 0.00000 0.00000 -0.00002 0.00035 -0.00004 94 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00008 0.00000 0.00000 0.00000 96 6 Cl 1S -0.00006 0.00000 0.00000 0.00001 0.00000 97 2S 0.00171 0.00000 0.00003 -0.00042 0.00000 98 2PX -0.00005 0.00000 0.00002 -0.00048 0.00000 99 2PY 0.00006 0.00000 -0.00002 -0.00016 0.00001 100 2PZ 0.00000 -0.00025 0.00000 0.00000 0.00000 101 3S -0.00591 0.00000 -0.00045 0.00470 -0.00046 102 3PX 0.00245 0.00000 -0.00045 0.01363 -0.00070 103 3PY -0.00136 0.00000 -0.00016 0.00159 -0.00189 104 3PZ 0.00000 0.01075 0.00000 0.00000 0.00000 105 4S -0.00498 0.00000 0.00006 0.00215 0.00005 106 4PX 0.00376 0.00000 -0.00215 0.01152 -0.00176 107 4PY 0.00061 0.00000 0.00126 -0.00023 -0.00412 108 4PZ 0.00000 0.01689 0.00000 0.00000 0.00000 109 5XX 0.00041 0.00000 -0.00003 0.00016 0.00000 110 5YY -0.00052 0.00000 0.00001 0.00002 -0.00006 111 5ZZ 0.00018 0.00000 0.00002 -0.00011 0.00003 112 5XY 0.00000 0.00000 -0.00002 0.00035 -0.00004 113 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00008 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 116 2S 0.00000 0.00069 0.00000 0.00000 0.00000 117 3S 0.00000 -0.00123 0.00000 0.00000 -0.00001 118 4S 0.00000 -0.00333 -0.00001 0.00000 -0.00007 119 5S 0.00000 0.00020 0.00016 -0.00009 0.00096 120 6S 0.00000 -0.00714 0.00116 -0.00066 0.00090 121 7PX 0.00000 -0.00001 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00011 0.00001 0.00000 -0.00012 125 8PY -0.00023 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00003 -0.00013 0.00000 0.00001 127 9PX 0.00000 -0.00061 -0.00018 -0.00053 0.00310 128 9PY 0.00460 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 -0.00028 0.00308 -0.00042 -0.00023 130 10PX 0.00000 -0.00229 -0.00004 -0.00433 0.00649 131 10PY 0.01091 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00095 0.00695 -0.00325 -0.00051 133 11XX 0.00000 0.00117 0.00001 0.00000 0.00001 134 11YY 0.00000 0.00130 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00138 -0.00005 0.00000 0.00001 136 11XY -0.00002 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 138 11YZ -0.00001 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00241 -0.00017 0.00003 0.00012 140 12YY 0.00000 0.00198 -0.00010 0.00002 0.00007 141 12ZZ 0.00000 0.00110 0.00055 -0.00017 0.00004 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 -0.00018 -0.00012 0.00020 144 12YZ 0.00025 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 146 2S 0.00000 0.00069 0.00000 0.00000 0.00000 147 3S 0.00000 -0.00123 0.00000 0.00000 -0.00001 148 4S 0.00000 -0.00333 -0.00001 0.00000 -0.00007 149 5S 0.00000 0.00020 0.00016 -0.00009 0.00096 150 6S 0.00000 -0.00714 0.00116 -0.00066 0.00090 151 7PX 0.00000 -0.00001 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00011 0.00001 0.00000 -0.00012 155 8PY -0.00023 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00003 -0.00013 0.00000 0.00001 157 9PX 0.00000 -0.00061 -0.00018 -0.00053 0.00310 158 9PY 0.00460 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 -0.00028 0.00308 -0.00042 -0.00023 160 10PX 0.00000 -0.00229 -0.00004 -0.00433 0.00649 161 10PY 0.01091 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00095 0.00695 -0.00325 -0.00051 163 11XX 0.00000 0.00117 0.00001 0.00000 0.00001 164 11YY 0.00000 0.00130 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00138 -0.00005 0.00000 0.00001 166 11XY -0.00002 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 168 11YZ -0.00001 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00241 -0.00017 0.00003 0.00012 170 12YY 0.00000 0.00198 -0.00010 0.00002 0.00007 171 12ZZ 0.00000 0.00110 0.00055 -0.00017 0.00004 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 -0.00018 -0.00012 0.00020 174 12YZ 0.00025 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5XY 0.01982 37 5XZ 0.00000 0.01395 38 5YZ 0.00000 0.00000 0.01087 39 3 Cl 1S 0.00000 0.00000 0.00000 2.16061 40 2S 0.00000 0.00000 0.00000 -0.16506 2.38948 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00000 0.00000 0.00000 0.00052 -0.14835 45 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 0.00000 0.00000 0.00000 0.00244 -0.07596 49 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX 0.00000 0.00000 0.00000 0.00006 -0.00397 53 5YY 0.00000 0.00000 0.00000 0.00006 -0.00458 54 5ZZ 0.00000 0.00000 0.00000 0.00006 -0.00370 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 69 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 73 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000 78 2S -0.00049 0.00000 0.00000 0.00000 0.00000 79 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 80 2PY -0.00079 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 -0.00006 -0.00016 0.00000 0.00000 82 3S 0.00487 0.00000 0.00000 0.00000 0.00000 83 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 84 3PY 0.01816 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00243 0.00686 0.00000 0.00000 86 4S 0.00102 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00030 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00586 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00261 0.00781 0.00000 0.00000 90 5XX -0.00010 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00063 0.00000 0.00000 0.00000 0.00000 92 5ZZ -0.00014 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00017 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00008 0.00000 0.00000 95 5YZ 0.00000 0.00005 0.00016 0.00000 0.00000 96 6 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000 97 2S -0.00049 0.00000 0.00000 0.00000 0.00000 98 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 99 2PY -0.00079 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 -0.00006 -0.00016 0.00000 0.00000 101 3S 0.00487 0.00000 0.00000 0.00000 0.00000 102 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 103 3PY 0.01816 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00243 0.00686 0.00000 0.00000 105 4S 0.00102 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00030 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00586 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00261 0.00781 0.00000 0.00000 109 5XX -0.00010 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00063 0.00000 0.00000 0.00000 0.00000 111 5ZZ -0.00014 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00017 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00008 0.00000 0.00000 114 5YZ 0.00000 0.00005 0.00016 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00001 0.00000 0.00000 0.00000 117 3S 0.00000 -0.00006 0.00000 0.00000 0.00000 118 4S 0.00000 -0.00024 0.00000 0.00000 0.00000 119 5S 0.00000 0.00156 0.00000 0.00000 0.00000 120 6S 0.00000 0.00167 0.00000 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 -0.00023 0.00000 0.00000 0.00000 125 8PY -0.00003 0.00000 -0.00003 0.00000 0.00000 126 8PZ 0.00000 -0.00027 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00449 0.00000 0.00000 0.00000 128 9PY 0.00111 0.00000 0.00090 0.00000 0.00000 129 9PZ 0.00000 0.00540 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00372 0.00000 0.00000 0.00000 131 10PY 0.00273 0.00000 0.00246 0.00000 0.00000 132 10PZ 0.00000 0.00473 0.00000 0.00000 0.00000 133 11XX 0.00000 0.00006 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00006 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00022 0.00000 0.00000 0.00000 140 12YY 0.00000 0.00003 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00071 0.00000 0.00000 0.00000 142 12XY -0.00002 0.00000 0.00011 0.00000 0.00000 143 12XZ 0.00000 0.00048 0.00000 0.00000 0.00000 144 12YZ 0.00021 0.00000 0.00011 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00001 0.00000 0.00000 0.00000 147 3S 0.00000 -0.00006 0.00000 0.00000 0.00000 148 4S 0.00000 -0.00024 0.00000 0.00000 0.00000 149 5S 0.00000 0.00156 0.00000 0.00000 0.00000 150 6S 0.00000 0.00167 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 -0.00023 0.00000 0.00000 0.00000 155 8PY -0.00003 0.00000 -0.00003 0.00000 0.00000 156 8PZ 0.00000 -0.00027 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00449 0.00000 0.00000 0.00000 158 9PY 0.00111 0.00000 0.00090 0.00000 0.00000 159 9PZ 0.00000 0.00540 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00372 0.00000 0.00000 0.00000 161 10PY 0.00273 0.00000 0.00246 0.00000 0.00000 162 10PZ 0.00000 0.00473 0.00000 0.00000 0.00000 163 11XX 0.00000 0.00006 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00006 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00022 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00003 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00071 0.00000 0.00000 0.00000 172 12XY -0.00002 0.00000 0.00011 0.00000 0.00000 173 12XZ 0.00000 0.00048 0.00000 0.00000 0.00000 174 12YZ 0.00021 0.00000 0.00011 0.00000 0.00000 41 42 43 44 45 41 2PX 2.11309 42 2PY 0.00000 2.10198 43 2PZ 0.00000 0.00000 2.11791 44 3S 0.00000 0.00000 0.00000 1.20476 45 3PX -0.10511 0.00000 0.00000 0.00000 0.97422 46 3PY 0.00000 -0.09514 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 -0.10919 0.00000 0.00000 48 4S 0.00000 0.00000 0.00000 0.42014 0.00000 49 4PX -0.01455 0.00000 0.00000 0.00000 0.29189 50 4PY 0.00000 -0.01147 0.00000 0.00000 0.00000 51 4PZ 0.00000 0.00000 -0.01625 0.00000 0.00000 52 5XX 0.00000 0.00000 0.00000 -0.01133 0.00000 53 5YY 0.00000 0.00000 0.00000 -0.00552 0.00000 54 5ZZ 0.00000 0.00000 0.00000 -0.01366 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.00000 0.00006 0.00000 68 4PX 0.00000 0.00000 0.00000 0.00000 -0.00005 69 4PY 0.00000 0.00004 0.00000 -0.00024 0.00000 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 73 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00000 119 5S 0.00000 0.00000 0.00000 0.00000 0.00000 120 6S 0.00000 0.00000 0.00000 0.00001 -0.00032 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 -0.00001 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00001 0.00000 0.00001 -0.00014 -0.00078 131 10PY 0.00001 0.00000 0.00000 -0.00012 -0.00048 132 10PZ 0.00001 0.00000 0.00000 -0.00004 -0.00052 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00001 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00001 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00001 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S 0.00000 0.00000 0.00000 0.00001 -0.00032 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 -0.00001 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00001 0.00000 0.00001 -0.00014 -0.00078 161 10PY 0.00001 0.00000 0.00000 -0.00012 -0.00048 162 10PZ 0.00001 0.00000 0.00000 -0.00004 -0.00052 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00001 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00001 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00001 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 3PY 0.88997 47 3PZ 0.00000 1.00396 48 4S 0.00000 0.00000 0.24311 49 4PX 0.00000 0.00000 0.00000 0.23007 50 4PY 0.22705 0.00000 0.00000 0.00000 0.15614 51 4PZ 0.00000 0.33346 0.00000 0.00000 0.00000 52 5XX 0.00000 0.00000 -0.00333 0.00000 0.00000 53 5YY 0.00000 0.00000 -0.00373 0.00000 0.00000 54 5ZZ 0.00000 0.00000 -0.00256 0.00000 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00001 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.00001 0.00000 0.00006 0.00000 -0.00024 64 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 65 3PY -0.00006 0.00000 -0.00027 0.00000 -0.00245 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S -0.00027 0.00000 0.00013 0.00000 -0.00119 68 4PX 0.00000 0.00000 0.00000 -0.00040 0.00000 69 4PY -0.00245 0.00000 -0.00119 0.00000 -0.00806 70 4PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.00002 0.00000 0.00005 73 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00001 0.00000 118 4S 0.00000 0.00000 0.00001 0.00004 0.00001 119 5S 0.00000 0.00000 0.00002 0.00000 -0.00010 120 6S 0.00014 -0.00021 0.00005 -0.00183 0.00078 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00001 0.00001 125 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 127 9PX 0.00000 0.00000 -0.00002 -0.00037 -0.00023 128 9PY 0.00000 0.00000 -0.00012 -0.00034 -0.00004 129 9PZ 0.00000 0.00000 0.00002 -0.00025 -0.00004 130 10PX -0.00026 -0.00059 -0.00006 -0.00231 -0.00077 131 10PY -0.00004 -0.00011 -0.00085 -0.00210 -0.00011 132 10PZ -0.00003 -0.00010 0.00018 -0.00188 0.00011 133 11XX 0.00000 0.00000 -0.00001 -0.00002 0.00000 134 11YY 0.00000 0.00000 -0.00001 -0.00001 0.00000 135 11ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00001 -0.00007 0.00011 -0.00008 140 12YY 0.00000 0.00000 -0.00002 0.00010 -0.00006 141 12ZZ 0.00000 0.00000 -0.00002 -0.00004 -0.00007 142 12XY 0.00000 0.00001 -0.00002 0.00008 0.00000 143 12XZ 0.00000 0.00000 -0.00002 0.00002 0.00001 144 12YZ 0.00000 0.00000 -0.00003 0.00001 -0.00001 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00001 0.00000 148 4S 0.00000 0.00000 0.00001 0.00004 0.00001 149 5S 0.00000 0.00000 0.00002 0.00000 -0.00010 150 6S 0.00014 -0.00021 0.00005 -0.00183 0.00078 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00001 0.00001 155 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 157 9PX 0.00000 0.00000 -0.00002 -0.00037 -0.00023 158 9PY 0.00000 0.00000 -0.00012 -0.00034 -0.00004 159 9PZ 0.00000 0.00000 0.00002 -0.00025 -0.00004 160 10PX -0.00026 -0.00059 -0.00006 -0.00231 -0.00077 161 10PY -0.00004 -0.00011 -0.00085 -0.00210 -0.00011 162 10PZ -0.00003 -0.00010 0.00018 -0.00188 0.00011 163 11XX 0.00000 0.00000 -0.00001 -0.00002 0.00000 164 11YY 0.00000 0.00000 -0.00001 -0.00001 0.00000 165 11ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00001 -0.00007 0.00011 -0.00008 170 12YY 0.00000 0.00000 -0.00002 0.00010 -0.00006 171 12ZZ 0.00000 0.00000 -0.00002 -0.00004 -0.00007 172 12XY 0.00000 0.00001 -0.00002 0.00008 0.00000 173 12XZ 0.00000 0.00000 -0.00002 0.00002 0.00001 174 12YZ 0.00000 0.00000 -0.00003 0.00001 -0.00001 51 52 53 54 55 51 4PZ 0.28646 52 5XX 0.00000 0.00144 53 5YY 0.00000 0.00003 0.00264 54 5ZZ 0.00000 0.00026 0.00002 0.00114 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00169 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 -0.00002 0.00000 0.00000 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 4PY 0.00000 0.00000 0.00005 0.00000 0.00000 70 4PZ -0.00134 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 73 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00001 0.00000 0.00000 0.00000 0.00000 118 4S 0.00002 0.00000 0.00000 0.00000 0.00000 119 5S -0.00003 0.00000 0.00000 0.00000 0.00000 120 6S -0.00132 -0.00001 0.00000 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX -0.00033 0.00000 0.00000 0.00000 0.00000 128 9PY -0.00009 0.00000 0.00000 0.00000 0.00000 129 9PZ -0.00004 0.00000 0.00000 0.00000 0.00000 130 10PX -0.00239 0.00000 0.00000 0.00001 0.00000 131 10PY -0.00027 0.00001 0.00000 0.00000 0.00000 132 10PZ -0.00021 0.00000 0.00000 0.00000 0.00000 133 11XX -0.00001 0.00000 0.00000 0.00000 0.00000 134 11YY -0.00001 0.00000 0.00000 0.00000 0.00000 135 11ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00012 0.00000 0.00000 0.00000 0.00000 140 12YY 0.00004 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00010 0.00000 0.00000 0.00000 0.00000 143 12XZ -0.00002 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00001 0.00000 0.00000 0.00000 0.00000 148 4S 0.00002 0.00000 0.00000 0.00000 0.00000 149 5S -0.00003 0.00000 0.00000 0.00000 0.00000 150 6S -0.00132 -0.00001 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00001 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX -0.00033 0.00000 0.00000 0.00000 0.00000 158 9PY -0.00009 0.00000 0.00000 0.00000 0.00000 159 9PZ -0.00004 0.00000 0.00000 0.00000 0.00000 160 10PX -0.00239 0.00000 0.00000 0.00001 0.00000 161 10PY -0.00027 0.00001 0.00000 0.00000 0.00000 162 10PZ -0.00021 0.00000 0.00000 0.00000 0.00000 163 11XX -0.00001 0.00000 0.00000 0.00000 0.00000 164 11YY -0.00001 0.00000 0.00000 0.00000 0.00000 165 11ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00012 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00004 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00010 0.00000 0.00000 0.00000 0.00000 173 12XZ -0.00002 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5XZ 0.00032 57 5YZ 0.00000 0.00084 58 4 Cl 1S 0.00000 0.00000 2.16061 59 2S 0.00000 0.00000 -0.16506 2.38948 60 2PX 0.00000 0.00000 0.00000 0.00000 2.11309 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00052 -0.14835 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 -0.10511 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.00244 -0.07596 0.00000 68 4PX 0.00000 0.00000 0.00000 0.00000 -0.01455 69 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00006 -0.00397 0.00000 72 5YY 0.00000 0.00000 0.00006 -0.00458 0.00000 73 5ZZ 0.00000 0.00000 0.00006 -0.00370 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00000 119 5S 0.00000 0.00000 0.00000 0.00000 0.00000 120 6S 0.00000 0.00000 0.00000 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00001 0.00000 0.00000 0.00000 0.00001 131 10PY 0.00001 0.00000 0.00000 0.00000 0.00001 132 10PZ 0.00000 0.00000 0.00000 0.00000 0.00001 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S 0.00000 0.00000 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00001 0.00000 0.00000 0.00000 0.00001 161 10PY 0.00001 0.00000 0.00000 0.00000 0.00001 162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00001 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 2.10198 62 2PZ 0.00000 2.11791 63 3S 0.00000 0.00000 1.20476 64 3PX 0.00000 0.00000 0.00000 0.97422 65 3PY -0.09514 0.00000 0.00000 0.00000 0.88997 66 3PZ 0.00000 -0.10919 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.42014 0.00000 0.00000 68 4PX 0.00000 0.00000 0.00000 0.29189 0.00000 69 4PY -0.01147 0.00000 0.00000 0.00000 0.22705 70 4PZ 0.00000 -0.01625 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 -0.01133 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.00552 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.01366 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00000 119 5S 0.00000 0.00000 0.00000 0.00000 0.00000 120 6S 0.00000 0.00000 0.00001 -0.00032 0.00014 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00001 -0.00014 -0.00078 -0.00026 131 10PY 0.00000 0.00000 -0.00012 -0.00048 -0.00004 132 10PZ 0.00000 0.00000 -0.00004 -0.00052 -0.00003 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00001 0.00000 140 12YY 0.00000 0.00000 0.00000 0.00001 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00001 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S 0.00000 0.00000 0.00001 -0.00032 0.00014 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00001 -0.00014 -0.00078 -0.00026 161 10PY 0.00000 0.00000 -0.00012 -0.00048 -0.00004 162 10PZ 0.00000 0.00000 -0.00004 -0.00052 -0.00003 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00001 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00001 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PZ 1.00396 67 4S 0.00000 0.24311 68 4PX 0.00000 0.00000 0.23007 69 4PY 0.00000 0.00000 0.00000 0.15614 70 4PZ 0.33346 0.00000 0.00000 0.00000 0.28646 71 5XX 0.00000 -0.00333 0.00000 0.00000 0.00000 72 5YY 0.00000 -0.00373 0.00000 0.00000 0.00000 73 5ZZ 0.00000 -0.00256 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00001 0.00000 0.00001 118 4S 0.00000 0.00001 0.00004 0.00001 0.00002 119 5S 0.00000 0.00002 0.00000 -0.00010 -0.00003 120 6S -0.00021 0.00005 -0.00183 0.00078 -0.00132 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00001 0.00001 0.00001 125 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00001 0.00000 0.00000 127 9PX 0.00000 -0.00002 -0.00037 -0.00023 -0.00033 128 9PY 0.00000 -0.00012 -0.00034 -0.00004 -0.00009 129 9PZ 0.00000 0.00002 -0.00025 -0.00004 -0.00004 130 10PX -0.00059 -0.00006 -0.00231 -0.00077 -0.00239 131 10PY -0.00011 -0.00085 -0.00210 -0.00011 -0.00027 132 10PZ -0.00010 0.00018 -0.00188 0.00011 -0.00021 133 11XX 0.00000 -0.00001 -0.00002 0.00000 -0.00001 134 11YY 0.00000 -0.00001 -0.00001 0.00000 -0.00001 135 11ZZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00001 -0.00007 0.00011 -0.00008 0.00012 140 12YY 0.00000 -0.00002 0.00010 -0.00006 0.00004 141 12ZZ 0.00000 -0.00002 -0.00004 -0.00007 0.00000 142 12XY 0.00001 -0.00002 0.00008 0.00000 0.00010 143 12XZ 0.00000 -0.00002 0.00002 0.00001 -0.00002 144 12YZ 0.00000 -0.00003 0.00001 -0.00001 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00001 0.00000 0.00001 148 4S 0.00000 0.00001 0.00004 0.00001 0.00002 149 5S 0.00000 0.00002 0.00000 -0.00010 -0.00003 150 6S -0.00021 0.00005 -0.00183 0.00078 -0.00132 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00001 0.00001 0.00001 155 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00001 0.00000 0.00000 157 9PX 0.00000 -0.00002 -0.00037 -0.00023 -0.00033 158 9PY 0.00000 -0.00012 -0.00034 -0.00004 -0.00009 159 9PZ 0.00000 0.00002 -0.00025 -0.00004 -0.00004 160 10PX -0.00059 -0.00006 -0.00231 -0.00077 -0.00239 161 10PY -0.00011 -0.00085 -0.00210 -0.00011 -0.00027 162 10PZ -0.00010 0.00018 -0.00188 0.00011 -0.00021 163 11XX 0.00000 -0.00001 -0.00002 0.00000 -0.00001 164 11YY 0.00000 -0.00001 -0.00001 0.00000 -0.00001 165 11ZZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00001 -0.00007 0.00011 -0.00008 0.00012 170 12YY 0.00000 -0.00002 0.00010 -0.00006 0.00004 171 12ZZ 0.00000 -0.00002 -0.00004 -0.00007 0.00000 172 12XY 0.00001 -0.00002 0.00008 0.00000 0.00010 173 12XZ 0.00000 -0.00002 0.00002 0.00001 -0.00002 174 12YZ 0.00000 -0.00003 0.00001 -0.00001 0.00000 71 72 73 74 75 71 5XX 0.00144 72 5YY 0.00003 0.00264 73 5ZZ 0.00026 0.00002 0.00114 74 5XY 0.00000 0.00000 0.00000 0.00169 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00032 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00000 119 5S 0.00000 0.00000 0.00000 0.00000 0.00000 120 6S -0.00001 0.00000 0.00000 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00001 0.00000 0.00001 131 10PY 0.00001 0.00000 0.00000 0.00000 0.00001 132 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S -0.00001 0.00000 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00001 0.00000 0.00001 161 10PY 0.00001 0.00000 0.00000 0.00000 0.00001 162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5YZ 0.00084 77 5 Cl 1S 0.00000 2.16061 78 2S 0.00000 -0.16506 2.38948 79 2PX 0.00000 0.00000 0.00000 2.11309 80 2PY 0.00000 0.00000 0.00000 0.00000 2.10198 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00052 -0.14835 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 -0.10511 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 -0.09514 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00244 -0.07596 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 -0.01455 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 -0.01147 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00006 -0.00397 0.00000 0.00000 91 5YY 0.00000 0.00006 -0.00458 0.00000 0.00000 92 5ZZ 0.00000 0.00006 -0.00370 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00001 0.00000 0.00004 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00000 119 5S 0.00000 0.00000 0.00000 0.00000 0.00000 120 6S 0.00000 0.00000 0.00000 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00001 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00001 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.00001 0.00000 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S 0.00000 0.00000 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00001 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00001 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.00001 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 2.11791 82 3S 0.00000 1.20476 83 3PX 0.00000 0.00000 0.97422 84 3PY 0.00000 0.00000 0.00000 0.88997 85 3PZ -0.10919 0.00000 0.00000 0.00000 1.00396 86 4S 0.00000 0.42014 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.29189 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.22705 0.00000 89 4PZ -0.01625 0.00000 0.00000 0.00000 0.33346 90 5XX 0.00000 -0.01133 0.00000 0.00000 0.00000 91 5YY 0.00000 -0.00552 0.00000 0.00000 0.00000 92 5ZZ 0.00000 -0.01366 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 -0.00001 0.00000 -0.00006 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S 0.00000 0.00006 0.00000 -0.00027 0.00000 106 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 107 4PY 0.00000 -0.00024 0.00000 -0.00245 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00000 119 5S 0.00000 0.00000 0.00000 0.00000 0.00000 120 6S 0.00000 0.00001 -0.00032 0.00014 -0.00021 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00001 -0.00014 -0.00078 -0.00026 -0.00059 131 10PY 0.00000 -0.00012 -0.00048 -0.00004 -0.00011 132 10PZ 0.00000 -0.00004 -0.00052 -0.00003 -0.00010 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00001 0.00000 0.00001 140 12YY 0.00000 0.00000 0.00001 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00001 0.00000 0.00001 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S 0.00000 0.00001 -0.00032 0.00014 -0.00021 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00001 -0.00014 -0.00078 -0.00026 -0.00059 161 10PY 0.00000 -0.00012 -0.00048 -0.00004 -0.00011 162 10PZ 0.00000 -0.00004 -0.00052 -0.00003 -0.00010 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00001 0.00000 0.00001 170 12YY 0.00000 0.00000 0.00001 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00001 0.00000 0.00001 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4S 0.24311 87 4PX 0.00000 0.23007 88 4PY 0.00000 0.00000 0.15614 89 4PZ 0.00000 0.00000 0.00000 0.28646 90 5XX -0.00333 0.00000 0.00000 0.00000 0.00144 91 5YY -0.00373 0.00000 0.00000 0.00000 0.00003 92 5ZZ -0.00256 0.00000 0.00000 0.00000 0.00026 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00001 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00006 0.00000 -0.00024 0.00000 0.00000 102 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 103 3PY -0.00027 0.00000 -0.00245 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 105 4S 0.00013 0.00000 -0.00119 0.00000 0.00000 106 4PX 0.00000 -0.00040 0.00000 0.00000 0.00000 107 4PY -0.00119 0.00000 -0.00806 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 -0.00134 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY -0.00002 0.00000 0.00005 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00001 0.00000 0.00001 0.00000 118 4S 0.00001 0.00004 0.00001 0.00002 0.00000 119 5S 0.00002 0.00000 -0.00010 -0.00003 0.00000 120 6S 0.00005 -0.00183 0.00078 -0.00132 -0.00001 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00001 0.00001 0.00001 0.00000 125 8PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 127 9PX -0.00002 -0.00037 -0.00023 -0.00033 0.00000 128 9PY -0.00012 -0.00034 -0.00004 -0.00009 0.00000 129 9PZ 0.00002 -0.00025 -0.00004 -0.00004 0.00000 130 10PX -0.00006 -0.00231 -0.00077 -0.00239 0.00000 131 10PY -0.00085 -0.00210 -0.00011 -0.00027 0.00001 132 10PZ 0.00018 -0.00188 0.00011 -0.00021 0.00000 133 11XX -0.00001 -0.00002 0.00000 -0.00001 0.00000 134 11YY -0.00001 -0.00001 0.00000 -0.00001 0.00000 135 11ZZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX -0.00007 0.00011 -0.00008 0.00012 0.00000 140 12YY -0.00002 0.00010 -0.00006 0.00004 0.00000 141 12ZZ -0.00002 -0.00004 -0.00007 0.00000 0.00000 142 12XY -0.00002 0.00008 0.00000 0.00010 0.00000 143 12XZ -0.00002 0.00002 0.00001 -0.00002 0.00000 144 12YZ -0.00003 0.00001 -0.00001 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00001 0.00000 0.00001 0.00000 148 4S 0.00001 0.00004 0.00001 0.00002 0.00000 149 5S 0.00002 0.00000 -0.00010 -0.00003 0.00000 150 6S 0.00005 -0.00183 0.00078 -0.00132 -0.00001 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00001 0.00001 0.00001 0.00000 155 8PY 0.00000 0.00001 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 157 9PX -0.00002 -0.00037 -0.00023 -0.00033 0.00000 158 9PY -0.00012 -0.00034 -0.00004 -0.00009 0.00000 159 9PZ 0.00002 -0.00025 -0.00004 -0.00004 0.00000 160 10PX -0.00006 -0.00231 -0.00077 -0.00239 0.00000 161 10PY -0.00085 -0.00210 -0.00011 -0.00027 0.00001 162 10PZ 0.00018 -0.00188 0.00011 -0.00021 0.00000 163 11XX -0.00001 -0.00002 0.00000 -0.00001 0.00000 164 11YY -0.00001 -0.00001 0.00000 -0.00001 0.00000 165 11ZZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX -0.00007 0.00011 -0.00008 0.00012 0.00000 170 12YY -0.00002 0.00010 -0.00006 0.00004 0.00000 171 12ZZ -0.00002 -0.00004 -0.00007 0.00000 0.00000 172 12XY -0.00002 0.00008 0.00000 0.00010 0.00000 173 12XZ -0.00002 0.00002 0.00001 -0.00002 0.00000 174 12YZ -0.00003 0.00001 -0.00001 0.00000 0.00000 91 92 93 94 95 91 5YY 0.00264 92 5ZZ 0.00002 0.00114 93 5XY 0.00000 0.00000 0.00169 94 5XZ 0.00000 0.00000 0.00000 0.00032 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00084 96 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4S -0.00002 0.00000 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4PY 0.00005 0.00000 0.00000 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 111 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00000 119 5S 0.00000 0.00000 0.00000 0.00000 0.00000 120 6S 0.00000 0.00000 0.00000 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00001 0.00000 0.00001 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00001 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S 0.00000 0.00000 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00001 0.00000 0.00001 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00001 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 6 Cl 1S 2.16061 97 2S -0.16506 2.38948 98 2PX 0.00000 0.00000 2.11309 99 2PY 0.00000 0.00000 0.00000 2.10198 100 2PZ 0.00000 0.00000 0.00000 0.00000 2.11791 101 3S 0.00052 -0.14835 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 -0.10511 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 -0.09514 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10919 105 4S 0.00244 -0.07596 0.00000 0.00000 0.00000 106 4PX 0.00000 0.00000 -0.01455 0.00000 0.00000 107 4PY 0.00000 0.00000 0.00000 -0.01147 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01625 109 5XX 0.00006 -0.00397 0.00000 0.00000 0.00000 110 5YY 0.00006 -0.00458 0.00000 0.00000 0.00000 111 5ZZ 0.00006 -0.00370 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00000 119 5S 0.00000 0.00000 0.00000 0.00000 0.00000 120 6S 0.00000 0.00000 0.00000 0.00000 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00001 0.00000 0.00001 131 10PY 0.00000 0.00000 0.00001 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00001 0.00000 0.00000 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S 0.00000 0.00000 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00001 0.00000 0.00001 161 10PY 0.00000 0.00000 0.00001 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00001 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 1.20476 102 3PX 0.00000 0.97422 103 3PY 0.00000 0.00000 0.88997 104 3PZ 0.00000 0.00000 0.00000 1.00396 105 4S 0.42014 0.00000 0.00000 0.00000 0.24311 106 4PX 0.00000 0.29189 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.22705 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.33346 0.00000 109 5XX -0.01133 0.00000 0.00000 0.00000 -0.00333 110 5YY -0.00552 0.00000 0.00000 0.00000 -0.00373 111 5ZZ -0.01366 0.00000 0.00000 0.00000 -0.00256 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00001 119 5S 0.00000 0.00000 0.00000 0.00000 0.00002 120 6S 0.00001 -0.00032 0.00014 -0.00021 0.00005 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 -0.00001 0.00000 0.00000 -0.00002 128 9PY 0.00000 0.00000 0.00000 0.00000 -0.00012 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00002 130 10PX -0.00014 -0.00078 -0.00026 -0.00059 -0.00006 131 10PY -0.00012 -0.00048 -0.00004 -0.00011 -0.00085 132 10PZ -0.00004 -0.00052 -0.00003 -0.00010 0.00018 133 11XX 0.00000 0.00000 0.00000 0.00000 -0.00001 134 11YY 0.00000 0.00000 0.00000 0.00000 -0.00001 135 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00001 0.00000 0.00001 -0.00007 140 12YY 0.00000 0.00001 0.00000 0.00000 -0.00002 141 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 142 12XY 0.00000 0.00001 0.00000 0.00001 -0.00002 143 12XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 144 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00001 149 5S 0.00000 0.00000 0.00000 0.00000 0.00002 150 6S 0.00001 -0.00032 0.00014 -0.00021 0.00005 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 -0.00001 0.00000 0.00000 -0.00002 158 9PY 0.00000 0.00000 0.00000 0.00000 -0.00012 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00002 160 10PX -0.00014 -0.00078 -0.00026 -0.00059 -0.00006 161 10PY -0.00012 -0.00048 -0.00004 -0.00011 -0.00085 162 10PZ -0.00004 -0.00052 -0.00003 -0.00010 0.00018 163 11XX 0.00000 0.00000 0.00000 0.00000 -0.00001 164 11YY 0.00000 0.00000 0.00000 0.00000 -0.00001 165 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00001 0.00000 0.00001 -0.00007 170 12YY 0.00000 0.00001 0.00000 0.00000 -0.00002 171 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 172 12XY 0.00000 0.00001 0.00000 0.00001 -0.00002 173 12XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 174 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 106 107 108 109 110 106 4PX 0.23007 107 4PY 0.00000 0.15614 108 4PZ 0.00000 0.00000 0.28646 109 5XX 0.00000 0.00000 0.00000 0.00144 110 5YY 0.00000 0.00000 0.00000 0.00003 0.00264 111 5ZZ 0.00000 0.00000 0.00000 0.00026 0.00002 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00001 0.00000 0.00001 0.00000 0.00000 118 4S 0.00004 0.00001 0.00002 0.00000 0.00000 119 5S 0.00000 -0.00010 -0.00003 0.00000 0.00000 120 6S -0.00183 0.00078 -0.00132 -0.00001 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00001 0.00001 0.00001 0.00000 0.00000 125 8PY 0.00001 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00001 0.00000 0.00000 0.00000 0.00000 127 9PX -0.00037 -0.00023 -0.00033 0.00000 0.00000 128 9PY -0.00034 -0.00004 -0.00009 0.00000 0.00000 129 9PZ -0.00025 -0.00004 -0.00004 0.00000 0.00000 130 10PX -0.00231 -0.00077 -0.00239 0.00000 0.00000 131 10PY -0.00210 -0.00011 -0.00027 0.00001 0.00000 132 10PZ -0.00188 0.00011 -0.00021 0.00000 0.00000 133 11XX -0.00002 0.00000 -0.00001 0.00000 0.00000 134 11YY -0.00001 0.00000 -0.00001 0.00000 0.00000 135 11ZZ -0.00001 0.00000 -0.00001 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00011 -0.00008 0.00012 0.00000 0.00000 140 12YY 0.00010 -0.00006 0.00004 0.00000 0.00000 141 12ZZ -0.00004 -0.00007 0.00000 0.00000 0.00000 142 12XY 0.00008 0.00000 0.00010 0.00000 0.00000 143 12XZ 0.00002 0.00001 -0.00002 0.00000 0.00000 144 12YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00001 0.00000 0.00001 0.00000 0.00000 148 4S 0.00004 0.00001 0.00002 0.00000 0.00000 149 5S 0.00000 -0.00010 -0.00003 0.00000 0.00000 150 6S -0.00183 0.00078 -0.00132 -0.00001 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00001 0.00001 0.00001 0.00000 0.00000 155 8PY 0.00001 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00001 0.00000 0.00000 0.00000 0.00000 157 9PX -0.00037 -0.00023 -0.00033 0.00000 0.00000 158 9PY -0.00034 -0.00004 -0.00009 0.00000 0.00000 159 9PZ -0.00025 -0.00004 -0.00004 0.00000 0.00000 160 10PX -0.00231 -0.00077 -0.00239 0.00000 0.00000 161 10PY -0.00210 -0.00011 -0.00027 0.00001 0.00000 162 10PZ -0.00188 0.00011 -0.00021 0.00000 0.00000 163 11XX -0.00002 0.00000 -0.00001 0.00000 0.00000 164 11YY -0.00001 0.00000 -0.00001 0.00000 0.00000 165 11ZZ -0.00001 0.00000 -0.00001 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00011 -0.00008 0.00012 0.00000 0.00000 170 12YY 0.00010 -0.00006 0.00004 0.00000 0.00000 171 12ZZ -0.00004 -0.00007 0.00000 0.00000 0.00000 172 12XY 0.00008 0.00000 0.00010 0.00000 0.00000 173 12XZ 0.00002 0.00001 -0.00002 0.00000 0.00000 174 12YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 111 112 113 114 115 111 5ZZ 0.00114 112 5XY 0.00000 0.00169 113 5XZ 0.00000 0.00000 0.00032 114 5YZ 0.00000 0.00000 0.00000 0.00084 115 7 Br 1S 0.00000 0.00000 0.00000 0.00000 2.39608 116 2S 0.00000 0.00000 0.00000 0.00000 -0.50327 117 3S 0.00000 0.00000 0.00000 0.00000 0.07256 118 4S 0.00000 0.00000 0.00000 0.00000 0.06064 119 5S 0.00000 0.00000 0.00000 0.00000 0.00343 120 6S 0.00000 0.00000 0.00000 0.00000 0.00288 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00001 0.00000 0.00001 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00001 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11XX 0.00000 0.00000 0.00000 0.00000 -0.00975 134 11YY 0.00000 0.00000 0.00000 0.00000 -0.00975 135 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.00975 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 -0.00001 140 12YY 0.00000 0.00000 0.00000 0.00000 -0.00001 141 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S 0.00000 0.00000 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00001 0.00000 0.00001 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00001 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 2S 4.75631 117 3S -1.89317 2.02136 118 4S -1.79612 2.63879 4.46627 119 5S -0.08315 0.02422 -0.06043 1.04821 120 6S -0.08488 0.11264 0.25098 0.52537 0.60508 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11XX 0.59466 -0.73323 -1.23276 -0.08064 -0.12824 134 11YY 0.59532 -0.73489 -1.23661 -0.07319 -0.13476 135 11ZZ 0.59494 -0.73392 -1.23440 -0.08098 -0.12575 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00190 -0.01092 -0.05659 -0.00215 -0.08664 140 12YY 0.00188 -0.01063 -0.05469 -0.01394 -0.09488 141 12ZZ 0.00189 -0.01080 -0.05579 -0.00649 -0.09121 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 147 3S 0.00000 0.00000 0.00000 0.00000 0.00003 148 4S 0.00000 0.00000 0.00000 0.00000 0.00008 149 5S 0.00000 0.00000 0.00000 0.00000 -0.00002 150 6S -0.00001 0.00003 0.00008 -0.00002 0.00260 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 -0.00001 -0.00035 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ -0.00004 0.00009 0.00029 -0.00091 -0.00049 163 11XX 0.00000 0.00000 0.00000 0.00000 -0.00004 164 11YY 0.00000 0.00000 0.00000 0.00000 -0.00003 165 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.00006 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 -0.00017 170 12YY 0.00000 0.00000 0.00000 0.00000 -0.00019 171 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00127 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 7PX 2.30189 122 7PY 0.00000 2.30579 123 7PZ 0.00000 0.00000 2.30291 124 8PX -0.30731 0.00000 0.00000 2.44434 125 8PY 0.00000 -0.31144 0.00000 0.00000 2.47771 126 8PZ 0.00000 0.00000 -0.30836 0.00000 0.00000 127 9PX 0.00138 0.00000 0.00000 -0.10847 0.00000 128 9PY 0.00000 0.00207 0.00000 0.00000 -0.13185 129 9PZ 0.00000 0.00000 0.00157 0.00000 0.00000 130 10PX 0.00084 0.00000 0.00000 -0.03191 0.00000 131 10PY 0.00000 0.00090 0.00000 0.00000 -0.03972 132 10PZ 0.00000 0.00000 0.00081 0.00000 0.00000 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S 0.00000 0.00000 0.00000 0.00000 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00001 162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 8PZ 2.45227 127 9PX 0.00000 0.64076 128 9PY 0.00000 0.00000 0.75210 129 9PZ -0.11422 0.00000 0.00000 0.66786 130 10PX 0.00000 0.30729 0.00000 0.00000 0.34564 131 10PY 0.00000 0.00000 0.40292 0.00000 0.00000 132 10PZ -0.03271 0.00000 0.00000 0.32211 0.00000 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 -0.00001 0.00000 150 6S 0.00000 0.00000 0.00000 -0.00035 0.00000 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 -0.00012 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 160 10PX 0.00000 -0.00012 0.00000 0.00000 -0.00035 161 10PY 0.00000 0.00000 -0.00023 0.00000 0.00000 162 10PZ 0.00021 0.00000 0.00000 -0.00567 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00010 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 10PY 0.49740 132 10PZ 0.00000 0.36585 133 11XX 0.00000 0.00000 2.71829 134 11YY 0.00000 0.00000 -0.08449 2.72124 135 11ZZ 0.00000 0.00000 -0.08465 -0.08436 2.71945 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.05736 0.01523 0.01477 140 12YY 0.00000 0.00000 0.01457 0.05761 0.01451 141 12ZZ 0.00000 0.00000 0.01466 0.01514 0.05678 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 147 3S 0.00000 0.00009 0.00000 0.00000 0.00000 148 4S 0.00000 0.00029 0.00000 0.00000 0.00000 149 5S 0.00000 -0.00091 0.00000 0.00000 0.00000 150 6S 0.00000 -0.00049 -0.00004 -0.00003 -0.00006 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00001 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00021 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY -0.00023 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 -0.00567 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY -0.00225 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 -0.02280 -0.00008 -0.00008 -0.00017 163 11XX 0.00000 -0.00008 0.00000 0.00000 0.00000 164 11YY 0.00000 -0.00008 0.00000 0.00000 0.00000 165 11ZZ 0.00000 -0.00017 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 -0.00055 0.00000 0.00000 0.00000 170 12YY 0.00000 -0.00038 0.00000 0.00000 0.00000 171 12ZZ 0.00000 -0.00083 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00005 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 11XY 1.98229 137 11XZ 0.00000 1.98160 138 11YZ 0.00000 0.00000 1.98243 139 12XX 0.00000 0.00000 0.00000 0.09188 140 12YY 0.00000 0.00000 0.00000 0.02921 0.08777 141 12ZZ 0.00000 0.00000 0.00000 0.02938 0.02846 142 12XY 0.00843 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00890 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00832 0.00000 0.00000 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 4S 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.00000 0.00000 0.00000 0.00000 0.00000 150 6S 0.00000 0.00000 0.00000 -0.00017 -0.00019 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 -0.00055 -0.00038 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00001 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00001 171 12ZZ 0.00000 0.00000 0.00000 0.00003 0.00003 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 12ZZ 0.09401 142 12XY 0.00000 0.00138 143 12XZ 0.00000 0.00000 0.00564 144 12YZ 0.00000 0.00000 0.00000 0.00333 145 8 Br 1S 0.00000 0.00000 0.00000 0.00000 2.39608 146 2S 0.00000 0.00000 0.00000 0.00000 -0.50327 147 3S 0.00000 0.00000 0.00000 0.00000 0.07256 148 4S 0.00000 0.00000 0.00000 0.00000 0.06064 149 5S 0.00000 0.00000 0.00000 0.00000 0.00343 150 6S -0.00127 0.00000 0.00000 0.00000 0.00288 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00002 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00010 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00005 0.00000 162 10PZ -0.00083 0.00000 0.00000 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 -0.00975 164 11YY 0.00000 0.00000 0.00000 0.00000 -0.00975 165 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.00975 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00003 0.00000 0.00000 0.00000 -0.00001 170 12YY 0.00003 0.00000 0.00000 0.00000 -0.00001 171 12ZZ 0.00043 0.00000 0.00000 0.00000 -0.00001 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00001 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00001 0.00000 146 147 148 149 150 146 2S 4.75631 147 3S -1.89317 2.02136 148 4S -1.79612 2.63879 4.46627 149 5S -0.08315 0.02422 -0.06043 1.04821 150 6S -0.08488 0.11264 0.25098 0.52537 0.60508 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 11XX 0.59466 -0.73323 -1.23276 -0.08064 -0.12824 164 11YY 0.59532 -0.73489 -1.23661 -0.07319 -0.13476 165 11ZZ 0.59494 -0.73392 -1.23440 -0.08098 -0.12575 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00190 -0.01092 -0.05659 -0.00215 -0.08664 170 12YY 0.00188 -0.01063 -0.05469 -0.01394 -0.09488 171 12ZZ 0.00189 -0.01080 -0.05579 -0.00649 -0.09121 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 7PX 2.30189 152 7PY 0.00000 2.30579 153 7PZ 0.00000 0.00000 2.30291 154 8PX -0.30731 0.00000 0.00000 2.44434 155 8PY 0.00000 -0.31144 0.00000 0.00000 2.47771 156 8PZ 0.00000 0.00000 -0.30836 0.00000 0.00000 157 9PX 0.00138 0.00000 0.00000 -0.10847 0.00000 158 9PY 0.00000 0.00207 0.00000 0.00000 -0.13185 159 9PZ 0.00000 0.00000 0.00157 0.00000 0.00000 160 10PX 0.00084 0.00000 0.00000 -0.03191 0.00000 161 10PY 0.00000 0.00090 0.00000 0.00000 -0.03972 162 10PZ 0.00000 0.00000 0.00081 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 8PZ 2.45227 157 9PX 0.00000 0.64076 158 9PY 0.00000 0.00000 0.75210 159 9PZ -0.11422 0.00000 0.00000 0.66786 160 10PX 0.00000 0.30729 0.00000 0.00000 0.34564 161 10PY 0.00000 0.00000 0.40292 0.00000 0.00000 162 10PZ -0.03271 0.00000 0.00000 0.32211 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 10PY 0.49740 162 10PZ 0.00000 0.36585 163 11XX 0.00000 0.00000 2.71829 164 11YY 0.00000 0.00000 -0.08449 2.72124 165 11ZZ 0.00000 0.00000 -0.08465 -0.08436 2.71945 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.05736 0.01523 0.01477 170 12YY 0.00000 0.00000 0.01457 0.05761 0.01451 171 12ZZ 0.00000 0.00000 0.01466 0.01514 0.05678 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 11XY 1.98229 167 11XZ 0.00000 1.98160 168 11YZ 0.00000 0.00000 1.98243 169 12XX 0.00000 0.00000 0.00000 0.09188 170 12YY 0.00000 0.00000 0.00000 0.02921 0.08777 171 12ZZ 0.00000 0.00000 0.00000 0.02938 0.02846 172 12XY 0.00843 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00890 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00832 0.00000 0.00000 171 172 173 174 171 12ZZ 0.09401 172 12XY 0.00000 0.00138 173 12XZ 0.00000 0.00000 0.00564 174 12YZ 0.00000 0.00000 0.00000 0.00333 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99019 3 2PX 1.98732 4 2PY 1.98861 5 2PZ 1.98722 6 3S 0.88656 7 3PX 0.41084 8 3PY 0.49706 9 3PZ 0.33458 10 4S -0.05439 11 4PX 0.08683 12 4PY 0.03224 13 4PZ 0.07517 14 5XX 0.00704 15 5YY 0.06405 16 5ZZ -0.02265 17 5XY 0.08706 18 5XZ 0.06856 19 5YZ 0.04748 20 2 Al 1S 1.99884 21 2S 1.99019 22 2PX 1.98732 23 2PY 1.98861 24 2PZ 1.98722 25 3S 0.88656 26 3PX 0.41084 27 3PY 0.49706 28 3PZ 0.33458 29 4S -0.05439 30 4PX 0.08683 31 4PY 0.03224 32 4PZ 0.07517 33 5XX 0.00704 34 5YY 0.06405 35 5ZZ -0.02265 36 5XY 0.08706 37 5XZ 0.06856 38 5YZ 0.04748 39 3 Cl 1S 1.99865 40 2S 1.98843 41 2PX 1.99121 42 2PY 1.99045 43 2PZ 1.99171 44 3S 1.45758 45 3PX 1.22989 46 3PY 1.15605 47 3PZ 1.25802 48 4S 0.53697 49 4PX 0.55527 50 4PY 0.44146 51 4PZ 0.63751 52 5XX -0.01616 53 5YY -0.00445 54 5ZZ -0.02028 55 5XY 0.00450 56 5XZ 0.00061 57 5YZ 0.00150 58 4 Cl 1S 1.99865 59 2S 1.98843 60 2PX 1.99121 61 2PY 1.99045 62 2PZ 1.99171 63 3S 1.45758 64 3PX 1.22989 65 3PY 1.15605 66 3PZ 1.25802 67 4S 0.53697 68 4PX 0.55527 69 4PY 0.44146 70 4PZ 0.63751 71 5XX -0.01616 72 5YY -0.00445 73 5ZZ -0.02028 74 5XY 0.00450 75 5XZ 0.00061 76 5YZ 0.00150 77 5 Cl 1S 1.99865 78 2S 1.98843 79 2PX 1.99121 80 2PY 1.99045 81 2PZ 1.99171 82 3S 1.45758 83 3PX 1.22989 84 3PY 1.15605 85 3PZ 1.25802 86 4S 0.53697 87 4PX 0.55527 88 4PY 0.44146 89 4PZ 0.63751 90 5XX -0.01616 91 5YY -0.00445 92 5ZZ -0.02028 93 5XY 0.00450 94 5XZ 0.00061 95 5YZ 0.00150 96 6 Cl 1S 1.99865 97 2S 1.98843 98 2PX 1.99121 99 2PY 1.99045 100 2PZ 1.99171 101 3S 1.45758 102 3PX 1.22989 103 3PY 1.15605 104 3PZ 1.25802 105 4S 0.53697 106 4PX 0.55527 107 4PY 0.44146 108 4PZ 0.63751 109 5XX -0.01616 110 5YY -0.00445 111 5ZZ -0.02028 112 5XY 0.00450 113 5XZ 0.00061 114 5YZ 0.00150 115 7 Br 1S 2.00288 116 2S 2.19171 117 3S 0.73199 118 4S 1.66191 119 5S 1.21461 120 6S 0.65501 121 7PX 1.99681 122 7PY 1.99732 123 7PZ 1.99698 124 8PX 1.99262 125 8PY 1.99398 126 8PZ 1.99296 127 9PX 0.91755 128 9PY 1.04003 129 9PZ 0.94858 130 10PX 0.70836 131 10PY 0.88485 132 10PZ 0.71856 133 11XX 1.05618 134 11YY 1.05737 135 11ZZ 1.05650 136 11XY 1.99066 137 11XZ 1.99006 138 11YZ 1.99069 139 12XX 0.10660 140 12YY 0.07673 141 12ZZ 0.10745 142 12XY 0.01138 143 12XZ 0.02562 144 12YZ 0.01363 145 8 Br 1S 2.00288 146 2S 2.19171 147 3S 0.73199 148 4S 1.66191 149 5S 1.21461 150 6S 0.65501 151 7PX 1.99681 152 7PY 1.99732 153 7PZ 1.99698 154 8PX 1.99262 155 8PY 1.99398 156 8PZ 1.99296 157 9PX 0.91755 158 9PY 1.04003 159 9PZ 0.94858 160 10PX 0.70836 161 10PY 0.88485 162 10PZ 0.71856 163 11XX 1.05618 164 11YY 1.05737 165 11ZZ 1.05650 166 11XY 1.99066 167 11XZ 1.99006 168 11YZ 1.99069 169 12XX 0.10660 170 12YY 0.07673 171 12ZZ 0.10745 172 12XY 0.01138 173 12XZ 0.02562 174 12YZ 0.01363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213699 -0.004530 0.411540 0.411540 -0.002970 -0.002970 2 Al -0.004530 11.213699 -0.002970 -0.002970 0.411540 0.411540 3 Cl 0.411540 -0.002970 16.844876 -0.018171 0.000011 -0.000002 4 Cl 0.411540 -0.002970 -0.018171 16.844876 -0.000002 0.000011 5 Cl -0.002970 0.411540 0.000011 -0.000002 16.844876 -0.018171 6 Cl -0.002970 0.411540 -0.000002 0.000011 -0.018171 16.844876 7 Br 0.223154 0.223154 -0.018199 -0.018199 -0.018199 -0.018199 8 Br 0.223154 0.223154 -0.018199 -0.018199 -0.018199 -0.018199 7 8 1 Al 0.223154 0.223154 2 Al 0.223154 0.223154 3 Cl -0.018199 -0.018199 4 Cl -0.018199 -0.018199 5 Cl -0.018199 -0.018199 6 Cl -0.018199 -0.018199 7 Br 34.800076 -0.043974 8 Br -0.043974 34.800076 Mulliken charges: 1 1 Al 0.527383 2 Al 0.527383 3 Cl -0.198885 4 Cl -0.198885 5 Cl -0.198885 6 Cl -0.198885 7 Br -0.129613 8 Br -0.129613 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527383 2 Al 0.527383 3 Cl -0.198885 4 Cl -0.198885 5 Cl -0.198885 6 Cl -0.198885 7 Br -0.129613 8 Br -0.129613 APT charges: 1 1 Al 1.763365 2 Al 1.763365 3 Cl -0.589032 4 Cl -0.589032 5 Cl -0.589032 6 Cl -0.589032 7 Br -0.585300 8 Br -0.585300 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.763365 2 Al 1.763365 3 Cl -0.589032 4 Cl -0.589032 5 Cl -0.589032 6 Cl -0.589032 7 Br -0.585300 8 Br -0.585300 Electronic spatial extent (au): = 3922.6298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.0130 YY= -120.6166 ZZ= -105.0684 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4470 YY= -4.0506 ZZ= 11.4976 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2978.8468 YYYY= -1150.5416 ZZZZ= -753.8437 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -708.6900 XXZZ= -590.2196 YYZZ= -328.1102 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.788708414059D+03 E-N=-2.137166644310D+04 KE= 7.430055157830D+03 Symmetry AG KE= 2.458571351417D+03 Symmetry B1G KE= 4.770759729893D+02 Symmetry B2G KE= 3.989979030080D+02 Symmetry B3G KE= 3.800068805154D+02 Symmetry AU KE= 8.840528054021D+01 Symmetry B1U KE= 1.911607178097D+03 Symmetry B2U KE= 7.683033122037D+02 Symmetry B3U KE= 9.470872790594D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -482.981294 583.761432 2 (B1U)--O -482.981078 583.702963 3 (AG)--O -101.550700 136.906760 4 (B3U)--O -101.550700 136.906757 5 (B1G)--O -101.550700 136.906869 6 (B2U)--O -101.550700 136.906853 7 (AG)--O -61.944246 119.363505 8 (B1U)--O -61.942210 119.471303 9 (B3U)--O -56.459661 117.116181 10 (B2G)--O -56.459417 117.125946 11 (B1U)--O -56.459138 117.126781 12 (AG)--O -56.459000 117.132357 13 (B2U)--O -56.457866 117.134109 14 (B3G)--O -56.457555 117.146499 15 (B3U)--O -56.168236 79.150138 16 (AG)--O -56.168234 79.150365 17 (B1G)--O -9.469263 21.543513 18 (B3U)--O -9.469248 21.544334 19 (AG)--O -9.469245 21.544268 20 (B2U)--O -9.469242 21.544135 21 (AG)--O -8.652375 27.582803 22 (B1U)--O -8.651756 27.599633 23 (B2U)--O -7.229638 20.536714 24 (B1G)--O -7.229636 20.536960 25 (B3U)--O -7.229623 20.538729 26 (AG)--O -7.229622 20.538935 27 (B2G)--O -7.225042 20.547140 28 (B1U)--O -7.225041 20.547205 29 (B3G)--O -7.225017 20.551448 30 (AU)--O -7.225014 20.551982 31 (B3U)--O -7.224803 20.544821 32 (AG)--O -7.224791 20.547057 33 (B2U)--O -7.224782 20.548641 34 (B1G)--O -7.224775 20.549767 35 (B3U)--O -6.598699 26.127505 36 (B2G)--O -6.598685 26.131515 37 (B1U)--O -6.597881 26.132587 38 (AG)--O -6.597873 26.135229 39 (B2U)--O -6.592926 26.141980 40 (B3G)--O -6.592907 26.147528 41 (AG)--O -4.245514 10.772902 42 (B3U)--O -4.245512 10.772653 43 (B2G)--O -2.800191 9.816071 44 (B1U)--O -2.800190 9.815360 45 (AG)--O -2.799140 9.806540 46 (B3U)--O -2.799125 9.809354 47 (B1G)--O -2.797441 9.806323 48 (B2U)--O -2.797436 9.806907 49 (B3U)--O -2.716660 21.383404 50 (B2G)--O -2.716659 21.383811 51 (B1U)--O -2.716530 21.392773 52 (AG)--O -2.716527 21.392176 53 (B1G)--O -2.712506 21.397174 54 (AU)--O -2.712502 21.399161 55 (B2U)--O -2.711883 21.397484 56 (B3G)--O -2.711883 21.399004 57 (B1U)--O -2.710794 21.395923 58 (AG)--O -2.710789 21.397023 59 (AG)--O -0.854063 3.261087 60 (B3U)--O -0.836279 3.007003 61 (AG)--O -0.827719 3.343837 62 (B1U)--O -0.827131 3.866378 63 (B2U)--O -0.825571 3.138173 64 (B1G)--O -0.825438 3.141418 65 (B3U)--O -0.491292 2.039560 66 (AG)--O -0.486311 2.246830 67 (B2G)--O -0.430853 2.124324 68 (AG)--O -0.424071 2.217442 69 (B2U)--O -0.414801 2.143478 70 (B1G)--O -0.399587 2.320394 71 (B3U)--O -0.399495 2.326341 72 (B1U)--O -0.383258 2.517924 73 (B3G)--O -0.369889 2.287887 74 (B2U)--O -0.366942 2.396051 75 (AG)--O -0.353701 2.185127 76 (B1U)--O -0.353217 2.234758 77 (B3U)--O -0.349915 2.276858 78 (AU)--O -0.344357 2.251497 79 (B2G)--O -0.342584 2.370144 80 (B1G)--O -0.336449 2.335567 81 (B3G)--O -0.334116 2.471074 82 (B2U)--O -0.330267 2.457133 83 (AG)--V -0.055504 2.391577 84 (B3U)--V -0.053962 2.534982 85 (B1U)--V -0.028522 1.579027 86 (AG)--V 0.017755 1.748637 87 (B3U)--V 0.019768 1.240182 88 (B2U)--V 0.027454 1.475513 89 (B2G)--V 0.037492 1.867490 90 (B1G)--V 0.040186 1.234357 91 (AG)--V 0.078194 1.122706 92 (B2G)--V 0.097487 0.944834 93 (B3U)--V 0.140295 1.464562 94 (B1U)--V 0.142189 1.225111 95 (AG)--V 0.152026 1.363634 96 (B2U)--V 0.152696 1.365711 97 (B1G)--V 0.186091 1.535551 98 (B3U)--V 0.205740 1.278495 99 (AG)--V 0.219777 1.682177 100 (AU)--V 0.255750 1.717838 101 (B3G)--V 0.307275 1.884325 102 (B2U)--V 0.311044 1.749082 103 (B1G)--V 0.314318 1.708824 104 (AG)--V 0.322174 1.847509 105 (B1U)--V 0.327626 2.007734 106 (B3U)--V 0.341059 1.653662 107 (B2G)--V 0.346367 1.484823 108 (B1U)--V 0.351269 1.744970 109 (AG)--V 0.394113 2.627247 110 (B3G)--V 0.394993 2.816240 111 (B3U)--V 0.413178 2.057332 112 (AG)--V 0.416579 2.093629 113 (B1U)--V 0.429969 2.184109 114 (B2U)--V 0.435238 2.846298 115 (AU)--V 0.459475 2.280554 116 (B2U)--V 0.475879 2.294810 117 (B1G)--V 0.479060 2.091611 118 (B3G)--V 0.480517 2.096980 119 (B3U)--V 0.490379 1.943647 120 (B1G)--V 0.501006 2.718339 121 (B1U)--V 0.517205 2.878879 122 (AU)--V 0.531300 2.310148 123 (B2G)--V 0.555223 2.911833 124 (AG)--V 0.555769 2.740745 125 (B3G)--V 0.585515 3.027402 126 (B2G)--V 0.589340 3.393806 127 (B2U)--V 0.591563 2.775122 128 (B3U)--V 0.595689 2.762711 129 (AG)--V 0.599405 2.120792 130 (AG)--V 0.619513 2.871660 131 (B1G)--V 0.628268 3.107906 132 (B3U)--V 0.643037 3.197405 133 (B2U)--V 0.647622 3.151733 134 (B1U)--V 0.651494 3.202897 135 (B3U)--V 0.666952 2.560899 136 (B2U)--V 0.703070 2.963705 137 (B1G)--V 0.721206 2.558351 138 (AG)--V 0.728420 2.711465 139 (AG)--V 0.850777 2.786617 140 (B3U)--V 0.854382 2.694801 141 (AU)--V 0.855214 2.625216 142 (B2G)--V 0.855776 2.645659 143 (B2U)--V 0.855924 2.629038 144 (B3G)--V 0.856467 2.629337 145 (B1U)--V 0.858129 2.692737 146 (B1G)--V 0.858759 2.627816 147 (AG)--V 0.892786 2.919978 148 (B1U)--V 0.893089 2.719530 149 (B1G)--V 0.932992 2.793003 150 (B2G)--V 0.933597 2.730193 151 (B3U)--V 0.938021 3.100203 152 (B1U)--V 0.939554 2.619524 153 (B2U)--V 0.939848 2.799591 154 (B3G)--V 0.972453 2.637402 155 (AU)--V 0.973319 2.647567 156 (B2G)--V 0.985210 2.987497 157 (AG)--V 1.008361 2.778236 158 (B3U)--V 1.057014 3.042603 159 (AG)--V 1.217293 3.173756 160 (B3U)--V 1.225895 3.155314 161 (B1G)--V 1.280833 3.216082 162 (B2U)--V 1.281834 3.191598 163 (B1U)--V 1.602253 6.561689 164 (AG)--V 1.708797 6.627170 165 (B3U)--V 2.033562 6.188531 166 (AG)--V 2.064845 6.153072 167 (B2U)--V 4.246409 14.866456 168 (AG)--V 4.264683 14.859037 169 (B3U)--V 4.278897 14.847927 170 (B1G)--V 4.283943 14.776339 171 (B1U)--V 8.670559 33.716347 172 (AG)--V 8.791838 34.066330 173 (B1U)--V 75.547422 346.973394 174 (AG)--V 77.791683 355.694654 Total kinetic energy from orbitals= 7.430055157830D+03 Exact polarizability: 128.053 0.000 113.141 0.000 0.000 93.867 Approx polarizability: 171.851 0.000 172.959 0.000 0.000 145.847 ******************************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: isomer bridge C2h freq Storage needed: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.47135 2 Al 1 S Cor( 2S) 1.99959 -4.90808 3 Al 1 S Val( 3S) 0.62440 -0.22493 4 Al 1 S Ryd( 4S) 0.00130 0.15838 5 Al 1 S Ryd( 5S) 0.00001 1.99624 6 Al 1 px Cor( 2p) 1.99993 -2.79630 7 Al 1 px Val( 3p) 0.32334 -0.05373 8 Al 1 px Ryd( 4p) 0.00476 0.17354 9 Al 1 py Cor( 2p) 1.99997 -2.79343 10 Al 1 py Val( 3p) 0.33284 -0.02444 11 Al 1 py Ryd( 4p) 0.00768 0.18024 12 Al 1 pz Cor( 2p) 1.99993 -2.79831 13 Al 1 pz Val( 3p) 0.31962 -0.06963 14 Al 1 pz Ryd( 4p) 0.00418 0.14019 15 Al 1 dxy Ryd( 3d) 0.01412 0.54191 16 Al 1 dxz Ryd( 3d) 0.01118 0.49053 17 Al 1 dyz Ryd( 3d) 0.00899 0.41863 18 Al 1 dx2y2 Ryd( 3d) 0.01506 0.47743 19 Al 1 dz2 Ryd( 3d) 0.00500 0.47654 20 Al 2 S Cor( 1S) 2.00000 -55.47135 21 Al 2 S Cor( 2S) 1.99959 -4.90808 22 Al 2 S Val( 3S) 0.62440 -0.22493 23 Al 2 S Ryd( 4S) 0.00130 0.15838 24 Al 2 S Ryd( 5S) 0.00001 1.99624 25 Al 2 px Cor( 2p) 1.99993 -2.79630 26 Al 2 px Val( 3p) 0.32334 -0.05373 27 Al 2 px Ryd( 4p) 0.00476 0.17354 28 Al 2 py Cor( 2p) 1.99997 -2.79343 29 Al 2 py Val( 3p) 0.33284 -0.02444 30 Al 2 py Ryd( 4p) 0.00768 0.18024 31 Al 2 pz Cor( 2p) 1.99993 -2.79831 32 Al 2 pz Val( 3p) 0.31962 -0.06963 33 Al 2 pz Ryd( 4p) 0.00418 0.14019 34 Al 2 dxy Ryd( 3d) 0.01412 0.54191 35 Al 2 dxz Ryd( 3d) 0.01118 0.49053 36 Al 2 dyz Ryd( 3d) 0.00899 0.41863 37 Al 2 dx2y2 Ryd( 3d) 0.01506 0.47743 38 Al 2 dz2 Ryd( 3d) 0.00500 0.47654 39 Cl 3 S Cor( 1S) 2.00000 -100.48613 40 Cl 3 S Cor( 2S) 1.99978 -10.18451 41 Cl 3 S Val( 3S) 1.88727 -1.08997 42 Cl 3 S Ryd( 4S) 0.00015 0.71725 43 Cl 3 S Ryd( 5S) 0.00001 4.24995 44 Cl 3 px Cor( 2p) 1.99997 -7.22202 45 Cl 3 px Val( 3p) 1.88237 -0.34541 46 Cl 3 px Ryd( 4p) 0.00044 0.57002 47 Cl 3 py Cor( 2p) 1.99995 -7.22413 48 Cl 3 py Val( 3p) 1.79387 -0.36286 49 Cl 3 py Ryd( 4p) 0.00104 0.50336 50 Cl 3 pz Cor( 2p) 1.99999 -7.22113 51 Cl 3 pz Val( 3p) 1.92496 -0.33846 52 Cl 3 pz Ryd( 4p) 0.00031 0.52537 53 Cl 3 dxy Ryd( 3d) 0.00216 0.99699 54 Cl 3 dxz Ryd( 3d) 0.00034 0.86620 55 Cl 3 dyz Ryd( 3d) 0.00092 0.88415 56 Cl 3 dx2y2 Ryd( 3d) 0.00159 0.93196 57 Cl 3 dz2 Ryd( 3d) 0.00080 0.91546 58 Cl 4 S Cor( 1S) 2.00000 -100.48613 59 Cl 4 S Cor( 2S) 1.99978 -10.18451 60 Cl 4 S Val( 3S) 1.88727 -1.08997 61 Cl 4 S Ryd( 4S) 0.00015 0.71725 62 Cl 4 S Ryd( 5S) 0.00001 4.24995 63 Cl 4 px Cor( 2p) 1.99997 -7.22202 64 Cl 4 px Val( 3p) 1.88237 -0.34541 65 Cl 4 px Ryd( 4p) 0.00044 0.57002 66 Cl 4 py Cor( 2p) 1.99995 -7.22413 67 Cl 4 py Val( 3p) 1.79387 -0.36286 68 Cl 4 py Ryd( 4p) 0.00104 0.50336 69 Cl 4 pz Cor( 2p) 1.99999 -7.22113 70 Cl 4 pz Val( 3p) 1.92496 -0.33846 71 Cl 4 pz Ryd( 4p) 0.00031 0.52537 72 Cl 4 dxy Ryd( 3d) 0.00216 0.99699 73 Cl 4 dxz Ryd( 3d) 0.00034 0.86620 74 Cl 4 dyz Ryd( 3d) 0.00092 0.88415 75 Cl 4 dx2y2 Ryd( 3d) 0.00159 0.93196 76 Cl 4 dz2 Ryd( 3d) 0.00080 0.91546 77 Cl 5 S Cor( 1S) 2.00000 -100.48613 78 Cl 5 S Cor( 2S) 1.99978 -10.18451 79 Cl 5 S Val( 3S) 1.88727 -1.08997 80 Cl 5 S Ryd( 4S) 0.00015 0.71725 81 Cl 5 S Ryd( 5S) 0.00001 4.24995 82 Cl 5 px Cor( 2p) 1.99997 -7.22202 83 Cl 5 px Val( 3p) 1.88237 -0.34541 84 Cl 5 px Ryd( 4p) 0.00044 0.57002 85 Cl 5 py Cor( 2p) 1.99995 -7.22413 86 Cl 5 py Val( 3p) 1.79387 -0.36286 87 Cl 5 py Ryd( 4p) 0.00104 0.50336 88 Cl 5 pz Cor( 2p) 1.99999 -7.22113 89 Cl 5 pz Val( 3p) 1.92496 -0.33846 90 Cl 5 pz Ryd( 4p) 0.00031 0.52537 91 Cl 5 dxy Ryd( 3d) 0.00216 0.99699 92 Cl 5 dxz Ryd( 3d) 0.00034 0.86620 93 Cl 5 dyz Ryd( 3d) 0.00092 0.88415 94 Cl 5 dx2y2 Ryd( 3d) 0.00159 0.93196 95 Cl 5 dz2 Ryd( 3d) 0.00080 0.91546 96 Cl 6 S Cor( 1S) 2.00000 -100.48613 97 Cl 6 S Cor( 2S) 1.99978 -10.18451 98 Cl 6 S Val( 3S) 1.88727 -1.08997 99 Cl 6 S Ryd( 4S) 0.00015 0.71725 100 Cl 6 S Ryd( 5S) 0.00001 4.24995 101 Cl 6 px Cor( 2p) 1.99997 -7.22202 102 Cl 6 px Val( 3p) 1.88237 -0.34541 103 Cl 6 px Ryd( 4p) 0.00044 0.57002 104 Cl 6 py Cor( 2p) 1.99995 -7.22413 105 Cl 6 py Val( 3p) 1.79387 -0.36286 106 Cl 6 py Ryd( 4p) 0.00104 0.50336 107 Cl 6 pz Cor( 2p) 1.99999 -7.22113 108 Cl 6 pz Val( 3p) 1.92496 -0.33846 109 Cl 6 pz Ryd( 4p) 0.00031 0.52537 110 Cl 6 dxy Ryd( 3d) 0.00216 0.99699 111 Cl 6 dxz Ryd( 3d) 0.00034 0.86620 112 Cl 6 dyz Ryd( 3d) 0.00092 0.88415 113 Cl 6 dx2y2 Ryd( 3d) 0.00159 0.93196 114 Cl 6 dz2 Ryd( 3d) 0.00080 0.91546 115 Br 7 S Cor( 1S) 2.00000 -476.58802 116 Br 7 S Cor( 2S) 1.99992 -68.16239 117 Br 7 S Cor( 3S) 1.99979 -8.37793 118 Br 7 S Val( 4S) 1.86517 -1.17404 119 Br 7 S Ryd( 5S) 0.00062 2.50894 120 Br 7 S Ryd( 6S) 0.00009 18.73977 121 Br 7 S Ryd( 8S) 0.00000 44.02489 122 Br 7 S Ryd( 7S) 0.00000 21.89627 123 Br 7 px Cor( 2p) 1.99999 -54.68515 124 Br 7 px Cor( 3p) 1.99990 -8.36563 125 Br 7 px Val( 4p) 1.71611 -0.37506 126 Br 7 px Ryd( 5p) 0.00013 0.70244 127 Br 7 py Cor( 2p) 2.00000 -54.68295 128 Br 7 py Cor( 3p) 1.99998 -8.36097 129 Br 7 py Val( 4p) 1.94206 -0.36140 130 Br 7 py Ryd( 5p) 0.00006 0.55920 131 Br 7 pz Cor( 2p) 1.99999 -54.68450 132 Br 7 pz Cor( 3p) 1.99995 -8.36516 133 Br 7 pz Val( 4p) 1.80077 -0.38514 134 Br 7 pz Ryd( 5p) 0.00016 0.87426 135 Br 7 dxy Cor( 3d) 1.99999 -2.71248 136 Br 7 dxy Ryd( 4d) 0.00042 0.47025 137 Br 7 dxz Cor( 3d) 1.99993 -2.71655 138 Br 7 dxz Ryd( 4d) 0.00439 0.74140 139 Br 7 dyz Cor( 3d) 1.99999 -2.71187 140 Br 7 dyz Ryd( 4d) 0.00271 0.46194 141 Br 7 dx2y2 Cor( 3d) 1.99998 -2.71252 142 Br 7 dx2y2 Ryd( 4d) 0.00065 0.53684 143 Br 7 dz2 Cor( 3d) 1.99998 -2.71473 144 Br 7 dz2 Ryd( 4d) 0.00349 0.54087 145 Br 8 S Cor( 1S) 2.00000 -476.58802 146 Br 8 S Cor( 2S) 1.99992 -68.16239 147 Br 8 S Cor( 3S) 1.99979 -8.37793 148 Br 8 S Val( 4S) 1.86517 -1.17404 149 Br 8 S Ryd( 5S) 0.00062 2.50894 150 Br 8 S Ryd( 6S) 0.00009 18.73977 151 Br 8 S Ryd( 8S) 0.00000 44.02489 152 Br 8 S Ryd( 7S) 0.00000 21.89627 153 Br 8 px Cor( 2p) 1.99999 -54.68515 154 Br 8 px Cor( 3p) 1.99990 -8.36563 155 Br 8 px Val( 4p) 1.71611 -0.37506 156 Br 8 px Ryd( 5p) 0.00013 0.70244 157 Br 8 py Cor( 2p) 2.00000 -54.68295 158 Br 8 py Cor( 3p) 1.99998 -8.36097 159 Br 8 py Val( 4p) 1.94206 -0.36140 160 Br 8 py Ryd( 5p) 0.00006 0.55920 161 Br 8 pz Cor( 2p) 1.99999 -54.68450 162 Br 8 pz Cor( 3p) 1.99995 -8.36516 163 Br 8 pz Val( 4p) 1.80077 -0.38514 164 Br 8 pz Ryd( 5p) 0.00016 0.87426 165 Br 8 dxy Cor( 3d) 1.99999 -2.71248 166 Br 8 dxy Ryd( 4d) 0.00042 0.47025 167 Br 8 dxz Cor( 3d) 1.99993 -2.71655 168 Br 8 dxz Ryd( 4d) 0.00439 0.74140 169 Br 8 dyz Cor( 3d) 1.99999 -2.71187 170 Br 8 dyz Ryd( 4d) 0.00271 0.46194 171 Br 8 dx2y2 Cor( 3d) 1.99998 -2.71252 172 Br 8 dx2y2 Ryd( 4d) 0.00065 0.53684 173 Br 8 dz2 Cor( 3d) 1.99998 -2.71473 174 Br 8 dz2 Ryd( 4d) 0.00349 0.54087 WARNING: Population inversion found on atom Br 7 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.32809 9.99942 1.60021 0.07229 11.67191 Al 2 1.32809 9.99942 1.60021 0.07229 11.67191 Cl 3 -0.49594 9.99970 7.48847 0.00777 17.49594 Cl 4 -0.49594 9.99970 7.48847 0.00777 17.49594 Cl 5 -0.49594 9.99970 7.48847 0.00777 17.49594 Cl 6 -0.49594 9.99970 7.48847 0.00777 17.49594 Br 7 -0.33622 27.99939 7.32411 0.01272 35.33622 Br 8 -0.33622 27.99939 7.32411 0.01272 35.33622 ======================================================================= * Total * 0.00000 115.99641 47.80250 0.20109 164.00000 Natural Population -------------------------------------------------------- Core 115.99641 ( 99.9969% of 116) Valence 47.80250 ( 99.5885% of 48) Natural Minimal Basis 163.79891 ( 99.8774% of 164) Natural Rydberg Basis 0.20109 ( 0.1226% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Br 7 [core]4S( 1.87)4p( 5.46)4d( 0.01) Br 8 [core]4S( 1.87)4p( 5.46)4d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.98518 1.01482 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99640 ( 99.997% of 116) Valence Lewis 46.98878 ( 97.893% of 48) ================== ============================ Total Lewis 162.98518 ( 99.381% of 164) ----------------------------------------------------- Valence non-Lewis 0.83468 ( 0.509% of 164) Rydberg non-Lewis 0.18014 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.01482 ( 0.619% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97666) BD ( 1)Al 1 -Cl 3 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 0.4367 0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 3 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4304 0.0096 0.0000 -0.7231 0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 2. (1.97666) BD ( 1)Al 1 -Cl 4 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 0.4367 0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 4 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4304 0.0096 0.0000 0.7231 -0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 3. (1.96378) BD ( 1)Al 1 -Br 7 ( 14.13%) 0.3759*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0238 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 -0.1361 0.0000 0.0820 0.0465 ( 85.87%) 0.9267*Br 7 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4454 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5484 -0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 4. (1.96378) BD ( 1)Al 1 -Br 8 ( 14.13%) 0.3759*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0238 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 0.1361 0.0000 0.0820 0.0465 ( 85.87%) 0.9267*Br 8 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4454 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5484 0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 5. (1.97666) BD ( 1)Al 2 -Cl 5 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 -0.4367 -0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 5 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4304 -0.0096 0.0000 -0.7231 0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 6. (1.97666) BD ( 1)Al 2 -Cl 6 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 -0.4367 -0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 6 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4304 -0.0096 0.0000 0.7231 -0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 7. (1.96378) BD ( 1)Al 2 -Br 7 ( 14.13%) 0.3759*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0238 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0465 ( 85.87%) 0.9267*Br 7 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4454 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5484 0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 8. (1.96378) BD ( 1)Al 2 -Br 8 ( 14.13%) 0.3759*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0238 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 0.1361 0.0000 -0.0820 -0.0465 ( 85.87%) 0.9267*Br 8 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4454 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5484 -0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 9. (2.00000) CR ( 1)Al 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 10. (1.99959) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 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 13. (1.99992) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 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 0.0000 0.0000 0.0000 0.0000 15. (1.99959) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 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 18. (1.99992) CR ( 5)Al 2 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 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 20. (1.99978) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 3 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 24. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 25. (1.99978) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 5)Cl 4 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 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99978) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99978) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (2.00000) CR ( 1)Br 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99992) CR ( 2)Br 7 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99979) CR ( 3)Br 7 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99999) CR ( 4)Br 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99990) CR ( 5)Br 7 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 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (2.00000) CR ( 6)Br 7 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 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 45. (1.99998) CR ( 7)Br 7 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 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99999) CR ( 8)Br 7 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 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 47. (1.99995) CR ( 9)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 48. (1.99999) CR (10)Br 7 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 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 49. (1.99993) CR (11)Br 7 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 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 50. (1.99999) CR (12)Br 7 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 -0.0002 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 51. (1.99998) CR (13)Br 7 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 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52. (1.99998) CR (14)Br 7 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 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 53. (2.00000) CR ( 1)Br 8 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99992) CR ( 2)Br 8 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99979) CR ( 3)Br 8 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99999) CR ( 4)Br 8 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99990) CR ( 5)Br 8 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 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (2.00000) CR ( 6)Br 8 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 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 59. (1.99998) CR ( 7)Br 8 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 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99999) CR ( 8)Br 8 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 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 61. (1.99995) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 62. (1.99999) CR (10)Br 8 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 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 63. (1.99993) CR (11)Br 8 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 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 64. (1.99999) CR (12)Br 8 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 0.0002 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 65. (1.99998) CR (13)Br 8 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 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 66. (1.99998) CR (14)Br 8 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 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 67. (1.98376) LP ( 1)Cl 3 s( 70.97%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0001 0.2499 -0.0039 0.0002 0.4771 -0.0075 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 68. (1.93371) LP ( 2)Cl 3 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 0.8667 0.0093 0.0000 -0.4976 -0.0050 0.0000 0.0000 0.0000 -0.0113 0.0000 0.0000 -0.0215 0.0004 69. (1.92636) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 -0.0211 0.0000 0.0000 70. (1.98376) LP ( 1)Cl 4 s( 70.97%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0001 0.2499 -0.0039 -0.0002 -0.4771 0.0075 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 71. (1.93371) LP ( 2)Cl 4 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 0.8667 0.0093 0.0000 0.4976 0.0050 0.0000 0.0000 0.0000 0.0113 0.0000 0.0000 -0.0215 0.0004 72. (1.92636) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 0.0211 0.0000 0.0000 73. (1.98376) LP ( 1)Cl 5 s( 70.97%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0001 -0.2499 0.0039 0.0002 0.4771 -0.0075 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 74. (1.93371) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 -0.8667 -0.0093 0.0000 -0.4976 -0.0050 0.0000 0.0000 0.0000 0.0113 0.0000 0.0000 -0.0215 0.0004 75. (1.92636) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 -0.0211 0.0000 0.0000 76. (1.98376) LP ( 1)Cl 6 s( 70.97%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0001 -0.2499 0.0039 -0.0002 -0.4771 0.0075 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 77. (1.93371) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 -0.8667 -0.0093 0.0000 0.4976 0.0050 0.0000 0.0000 0.0000 -0.0113 0.0000 0.0000 -0.0215 0.0004 78. (1.92636) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 0.0211 0.0000 0.0000 79. (1.98127) LP ( 1)Br 7 s( 60.31%)p 0.66( 39.64%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7766 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.6296 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0040 0.0000 -0.0211 80. (1.94458) LP ( 2)Br 7 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0358 0.0000 0.0000 0.0000 0.0000 81. (1.98127) LP ( 1)Br 8 s( 60.31%)p 0.66( 39.64%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7766 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.6296 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0040 0.0000 -0.0211 82. (1.94458) LP ( 2)Br 8 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0358 0.0000 0.0000 0.0000 0.0000 83. (0.02418) RY*( 1)Al 1 s( 0.48%)p34.58( 16.56%)d99.99( 82.96%) 0.0000 0.0000 0.0298 0.0624 0.0027 0.0000 0.1953 -0.3571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8600 0.2999 84. (0.02085) RY*( 2)Al 1 s( 0.00%)p 1.00( 30.98%)d 2.23( 69.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1777 0.5275 0.0000 0.0000 0.0000 0.8308 0.0000 0.0000 0.0000 0.0000 85. (0.02019) RY*( 3)Al 1 s( 0.00%)p 1.00( 19.32%)d 4.18( 80.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2000 -0.3914 0.0000 0.8982 0.0000 0.0000 0.0000 86. (0.00899) RY*( 4)Al 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 0.0000 1.0000 0.0000 0.0000 87. (0.00373) RY*( 5)Al 1 s( 10.17%)p 3.26( 33.16%)d 5.57( 56.68%) 0.0000 0.0000 0.0181 0.3181 0.0118 0.0000 0.0245 -0.5753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4725 0.5861 88. (0.00371) RY*( 6)Al 1 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0382 0.8473 0.0000 0.0000 0.0000 -0.5298 0.0000 0.0000 0.0000 0.0000 89. (0.00216) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.39%)d 0.18( 15.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.9184 0.0000 0.3951 0.0000 0.0000 0.0000 90. (0.00197) RY*( 8)Al 1 s( 0.09%)p99.99( 50.29%)d99.99( 49.62%) 0.0000 0.0000 0.0140 0.0242 0.0101 0.0000 0.0586 0.7067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0325 0.7037 91. (0.00067) RY*( 9)Al 1 s( 89.38%)p 0.05( 4.05%)d 0.07( 6.57%) 0.0000 0.0000 -0.0118 0.9429 -0.0671 0.0000 0.0198 0.2004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0940 -0.2384 92. (0.00001) RY*(10)Al 1 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 93. (0.02418) RY*( 1)Al 2 s( 0.48%)p34.58( 16.56%)d99.99( 82.96%) 0.0000 0.0000 0.0298 0.0624 0.0027 0.0000 -0.1953 0.3571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8600 0.2999 94. (0.02085) RY*( 2)Al 2 s( 0.00%)p 1.00( 30.98%)d 2.23( 69.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1777 -0.5275 0.0000 0.0000 0.0000 0.8308 0.0000 0.0000 0.0000 0.0000 95. (0.02019) RY*( 3)Al 2 s( 0.00%)p 1.00( 19.32%)d 4.18( 80.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2000 0.3914 0.0000 0.8982 0.0000 0.0000 0.0000 96. (0.00899) RY*( 4)Al 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 97. (0.00373) RY*( 5)Al 2 s( 10.17%)p 3.26( 33.16%)d 5.57( 56.68%) 0.0000 0.0000 0.0181 0.3181 0.0118 0.0000 -0.0245 0.5753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4725 0.5861 98. (0.00371) RY*( 6)Al 2 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0382 0.8473 0.0000 0.0000 0.0000 0.5298 0.0000 0.0000 0.0000 0.0000 99. (0.00216) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.39%)d 0.18( 15.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.9184 0.0000 -0.3951 0.0000 0.0000 0.0000 100. (0.00197) RY*( 8)Al 2 s( 0.09%)p99.99( 50.29%)d99.99( 49.62%) 0.0000 0.0000 0.0140 0.0242 0.0101 0.0000 -0.0586 -0.7067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0325 0.7037 101. (0.00067) RY*( 9)Al 2 s( 89.38%)p 0.05( 4.05%)d 0.07( 6.57%) 0.0000 0.0000 -0.0118 0.9429 -0.0671 0.0000 -0.0198 -0.2004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0940 -0.2384 102. (0.00001) RY*(10)Al 2 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 103. (0.00022) RY*( 1)Cl 3 s( 59.05%)p 0.29( 17.39%)d 0.40( 23.55%) 0.0000 0.0000 0.0008 0.7681 -0.0219 0.0000 0.0100 -0.3913 0.0000 -0.0116 -0.1436 0.0000 0.0000 0.0000 0.3248 0.0000 0.0000 0.3531 0.0735 104. (0.00015) RY*( 2)Cl 3 s( 6.76%)p 2.75( 18.61%)d11.05( 74.64%) 0.0000 0.0000 -0.0042 0.2588 -0.0239 0.0000 -0.0056 -0.4170 0.0000 0.0192 0.1086 0.0000 0.0000 0.0000 -0.1184 0.0000 0.0000 -0.8267 -0.2212 105. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 1.38%)d71.53( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.1152 0.0000 0.6297 0.7679 0.0000 0.0000 106. (0.00011) RY*( 4)Cl 3 s( 0.96%)p49.93( 47.95%)d53.20( 51.09%) 0.0000 0.0000 0.0118 0.0692 0.0683 0.0000 -0.0311 -0.0930 0.0000 -0.0328 -0.6847 0.0000 0.0000 0.0000 -0.6223 0.0000 0.0000 -0.0286 0.3505 107. (0.00006) RY*( 5)Cl 3 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 108. (0.00003) RY*( 6)Cl 3 s( 11.96%)p 5.48( 65.48%)d 1.89( 22.56%) 109. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 110. (0.00001) RY*( 8)Cl 3 s( 22.87%)p 1.66( 37.98%)d 1.71( 39.15%) 111. (0.00000) RY*( 9)Cl 3 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 112. (0.00000) RY*(10)Cl 3 s( 1.63%)p 6.21( 10.11%)d54.28( 88.27%) 113. (0.00022) RY*( 1)Cl 4 s( 59.05%)p 0.29( 17.39%)d 0.40( 23.55%) 0.0000 0.0000 0.0008 0.7681 -0.0219 0.0000 0.0100 -0.3913 0.0000 0.0116 0.1436 0.0000 0.0000 0.0000 -0.3248 0.0000 0.0000 0.3531 0.0735 114. (0.00015) RY*( 2)Cl 4 s( 6.76%)p 2.75( 18.61%)d11.05( 74.64%) 0.0000 0.0000 -0.0042 0.2588 -0.0239 0.0000 -0.0056 -0.4170 0.0000 -0.0192 -0.1086 0.0000 0.0000 0.0000 0.1184 0.0000 0.0000 -0.8267 -0.2212 115. (0.00011) RY*( 3)Cl 4 s( 0.00%)p 1.00( 1.38%)d71.53( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.1152 0.0000 -0.6297 0.7679 0.0000 0.0000 116. (0.00011) RY*( 4)Cl 4 s( 0.96%)p49.93( 47.95%)d53.20( 51.09%) 0.0000 0.0000 0.0118 0.0692 0.0683 0.0000 -0.0311 -0.0930 0.0000 0.0328 0.6847 0.0000 0.0000 0.0000 0.6223 0.0000 0.0000 -0.0286 0.3505 117. (0.00006) RY*( 5)Cl 4 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 118. (0.00003) RY*( 6)Cl 4 s( 11.96%)p 5.48( 65.48%)d 1.89( 22.56%) 119. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 120. (0.00001) RY*( 8)Cl 4 s( 22.87%)p 1.66( 37.98%)d 1.71( 39.15%) 121. (0.00000) RY*( 9)Cl 4 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 122. (0.00000) RY*(10)Cl 4 s( 1.63%)p 6.21( 10.11%)d54.28( 88.27%) 123. (0.00022) RY*( 1)Cl 5 s( 59.05%)p 0.29( 17.39%)d 0.40( 23.55%) 0.0000 0.0000 0.0008 0.7681 -0.0219 0.0000 -0.0100 0.3913 0.0000 -0.0116 -0.1436 0.0000 0.0000 0.0000 -0.3248 0.0000 0.0000 0.3531 0.0735 124. (0.00015) RY*( 2)Cl 5 s( 6.76%)p 2.75( 18.61%)d11.05( 74.64%) 0.0000 0.0000 -0.0042 0.2588 -0.0239 0.0000 0.0056 0.4170 0.0000 0.0192 0.1086 0.0000 0.0000 0.0000 0.1184 0.0000 0.0000 -0.8267 -0.2212 125. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 1.38%)d71.53( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.1152 0.0000 -0.6297 0.7679 0.0000 0.0000 126. (0.00011) RY*( 4)Cl 5 s( 0.96%)p49.93( 47.95%)d53.20( 51.09%) 0.0000 0.0000 0.0118 0.0692 0.0683 0.0000 0.0311 0.0930 0.0000 -0.0328 -0.6847 0.0000 0.0000 0.0000 0.6223 0.0000 0.0000 -0.0286 0.3505 127. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 128. (0.00003) RY*( 6)Cl 5 s( 11.96%)p 5.48( 65.48%)d 1.89( 22.56%) 129. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 130. (0.00001) RY*( 8)Cl 5 s( 22.87%)p 1.66( 37.98%)d 1.71( 39.15%) 131. (0.00000) RY*( 9)Cl 5 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 132. (0.00000) RY*(10)Cl 5 s( 1.63%)p 6.21( 10.11%)d54.28( 88.27%) 133. (0.00022) RY*( 1)Cl 6 s( 59.05%)p 0.29( 17.39%)d 0.40( 23.55%) 0.0000 0.0000 0.0008 0.7681 -0.0219 0.0000 -0.0100 0.3913 0.0000 0.0116 0.1436 0.0000 0.0000 0.0000 0.3248 0.0000 0.0000 0.3531 0.0735 134. (0.00015) RY*( 2)Cl 6 s( 6.76%)p 2.75( 18.61%)d11.05( 74.64%) 0.0000 0.0000 -0.0042 0.2588 -0.0239 0.0000 0.0056 0.4170 0.0000 -0.0192 -0.1086 0.0000 0.0000 0.0000 -0.1184 0.0000 0.0000 -0.8267 -0.2212 135. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 1.38%)d71.53( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.1152 0.0000 0.6297 0.7679 0.0000 0.0000 136. (0.00011) RY*( 4)Cl 6 s( 0.96%)p49.93( 47.95%)d53.20( 51.09%) 0.0000 0.0000 0.0118 0.0692 0.0683 0.0000 0.0311 0.0930 0.0000 0.0328 0.6847 0.0000 0.0000 0.0000 -0.6223 0.0000 0.0000 -0.0286 0.3505 137. (0.00006) RY*( 5)Cl 6 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 138. (0.00003) RY*( 6)Cl 6 s( 11.96%)p 5.48( 65.48%)d 1.89( 22.56%) 139. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 140. (0.00001) RY*( 8)Cl 6 s( 22.87%)p 1.66( 37.98%)d 1.71( 39.15%) 141. (0.00000) RY*( 9)Cl 6 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 142. (0.00000) RY*(10)Cl 6 s( 1.63%)p 6.21( 10.11%)d54.28( 88.27%) 143. (0.00050) RY*( 1)Br 7 s( 1.93%)p 0.12( 0.22%)d50.60( 97.84%) 0.0000 0.0000 0.0000 -0.0016 -0.0806 0.1072 -0.0360 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5587 0.0000 -0.8163 144. (0.00043) RY*( 2)Br 7 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0458 0.4187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 145. (0.00042) RY*( 3)Br 7 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 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 146. (0.00034) RY*( 4)Br 7 s( 78.40%)p 0.06( 4.60%)d 0.22( 17.00%) 0.0000 0.0000 0.0000 -0.0065 0.8231 0.3253 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.2134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3540 0.0000 0.2113 147. (0.00022) RY*( 5)Br 7 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 -0.0510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 0.0000 0.0000 148. (0.00018) RY*( 6)Br 7 s( 12.44%)p 3.74( 46.53%)d 3.30( 41.03%) 0.0000 0.0000 0.0000 0.0108 0.0060 0.3521 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 0.6817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5621 0.0000 -0.3072 149. (0.00006) RY*( 7)Br 7 s( 0.00%)p 1.00( 82.51%)d 0.21( 17.49%) 150. (0.00002) RY*( 8)Br 7 s( 31.04%)p 0.84( 26.06%)d 1.38( 42.89%) 151. (0.00003) RY*( 9)Br 7 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 152. (0.00001) RY*(10)Br 7 s( 76.44%)p 0.30( 22.56%)d 0.01( 1.00%) 153. (0.00000) RY*(11)Br 7 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 154. (0.00000) RY*(12)Br 7 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 155. (0.00050) RY*( 1)Br 8 s( 1.93%)p 0.12( 0.22%)d50.60( 97.84%) 0.0000 0.0000 0.0000 -0.0016 -0.0806 0.1072 -0.0360 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5587 0.0000 -0.8163 156. (0.00043) RY*( 2)Br 8 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0458 -0.4187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 157. (0.00042) RY*( 3)Br 8 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 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 158. (0.00034) RY*( 4)Br 8 s( 78.40%)p 0.06( 4.60%)d 0.22( 17.00%) 0.0000 0.0000 0.0000 -0.0065 0.8231 0.3253 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.2134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3540 0.0000 0.2113 159. (0.00022) RY*( 5)Br 8 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 0.0000 0.0000 160. (0.00018) RY*( 6)Br 8 s( 12.44%)p 3.74( 46.53%)d 3.30( 41.03%) 0.0000 0.0000 0.0000 0.0108 0.0060 0.3521 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 -0.6817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5621 0.0000 -0.3072 161. (0.00006) RY*( 7)Br 8 s( 0.00%)p 1.00( 82.51%)d 0.21( 17.49%) 162. (0.00002) RY*( 8)Br 8 s( 31.04%)p 0.84( 26.06%)d 1.38( 42.89%) 163. (0.00003) RY*( 9)Br 8 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 164. (0.00001) RY*(10)Br 8 s( 76.44%)p 0.30( 22.56%)d 0.01( 1.00%) 165. (0.00000) RY*(11)Br 8 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 166. (0.00000) RY*(12)Br 8 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 167. (0.08064) BD*( 1)Al 1 -Cl 3 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 0.4367 0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 3 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4304 0.0096 0.0000 -0.7231 0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 168. (0.08064) BD*( 1)Al 1 -Cl 4 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 0.4367 0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 4 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4304 0.0096 0.0000 0.7231 -0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 169. (0.12803) BD*( 1)Al 1 -Br 7 ( 85.87%) 0.9267*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0238 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 -0.1361 0.0000 0.0820 0.0465 ( 14.13%) -0.3759*Br 7 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4454 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5484 -0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 170. (0.12803) BD*( 1)Al 1 -Br 8 ( 85.87%) 0.9267*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0238 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 0.1361 0.0000 0.0820 0.0465 ( 14.13%) -0.3759*Br 8 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4454 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5484 0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 171. (0.08064) BD*( 1)Al 2 -Cl 5 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 -0.4367 -0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 5 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4304 -0.0096 0.0000 -0.7231 0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 172. (0.08064) BD*( 1)Al 2 -Cl 6 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 -0.4367 -0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 6 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4304 -0.0096 0.0000 0.7231 -0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 173. (0.12803) BD*( 1)Al 2 -Br 7 ( 85.87%) 0.9267*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0238 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0465 ( 14.13%) -0.3759*Br 7 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4454 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5484 0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 174. (0.12803) BD*( 1)Al 2 -Br 8 ( 85.87%) 0.9267*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0238 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 0.1361 0.0000 -0.0820 -0.0465 ( 14.13%) -0.3759*Br 8 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4454 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5484 -0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 60.1 90.0 58.0 2.1 90.0 239.0 1.1 2. BD ( 1)Al 1 -Cl 4 90.0 299.9 90.0 302.0 2.1 90.0 121.0 1.1 3. BD ( 1)Al 1 -Br 7 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 4. BD ( 1)Al 1 -Br 8 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 5. BD ( 1)Al 2 -Cl 5 90.0 119.9 90.0 122.0 2.1 90.0 301.0 1.1 6. BD ( 1)Al 2 -Cl 6 90.0 240.1 90.0 238.0 2.1 90.0 59.0 1.1 7. BD ( 1)Al 2 -Br 7 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 8. BD ( 1)Al 2 -Br 8 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 67. LP ( 1)Cl 3 -- -- 90.0 62.4 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 90.0 330.2 -- -- -- -- 69. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 70. LP ( 1)Cl 4 -- -- 90.0 297.6 -- -- -- -- 71. LP ( 2)Cl 4 -- -- 90.0 29.8 -- -- -- -- 72. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 73. LP ( 1)Cl 5 -- -- 90.0 117.6 -- -- -- -- 74. LP ( 2)Cl 5 -- -- 90.0 209.8 -- -- -- -- 75. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 76. LP ( 1)Cl 6 -- -- 90.0 242.4 -- -- -- -- 77. LP ( 2)Cl 6 -- -- 90.0 150.2 -- -- -- -- 78. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 79. LP ( 1)Br 7 -- -- 0.0 0.0 -- -- -- -- 80. LP ( 2)Br 7 -- -- 90.0 90.0 -- -- -- -- 81. LP ( 1)Br 8 -- -- 180.0 0.0 -- -- -- -- 82. LP ( 2)Br 8 -- -- 90.0 90.0 -- -- -- -- 169. BD*( 1)Al 1 -Br 7 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 170. BD*( 1)Al 1 -Br 8 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 173. BD*( 1)Al 2 -Br 7 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 174. BD*( 1)Al 2 -Br 8 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 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)Al 1 -Cl 3 / 84. RY*( 2)Al 1 0.87 1.13 0.028 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.94 0.83 0.025 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Br 7 1.70 0.74 0.032 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 8 1.70 0.74 0.032 2. BD ( 1)Al 1 -Cl 4 / 84. RY*( 2)Al 1 0.87 1.13 0.028 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 0.94 0.83 0.025 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Br 7 1.70 0.74 0.032 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 8 1.70 0.74 0.032 3. BD ( 1)Al 1 -Br 7 / 85. RY*( 3)Al 1 0.59 1.02 0.022 3. BD ( 1)Al 1 -Br 7 / 99. RY*( 7)Al 2 0.50 0.84 0.019 3. BD ( 1)Al 1 -Br 7 /167. BD*( 1)Al 1 -Cl 3 1.30 0.74 0.028 3. BD ( 1)Al 1 -Br 7 /168. BD*( 1)Al 1 -Cl 4 1.30 0.74 0.028 3. BD ( 1)Al 1 -Br 7 /170. BD*( 1)Al 1 -Br 8 2.66 0.65 0.038 3. BD ( 1)Al 1 -Br 7 /171. BD*( 1)Al 2 -Cl 5 0.69 0.74 0.020 3. BD ( 1)Al 1 -Br 7 /172. BD*( 1)Al 2 -Cl 6 0.69 0.74 0.020 3. BD ( 1)Al 1 -Br 7 /173. BD*( 1)Al 2 -Br 7 0.69 0.65 0.019 3. BD ( 1)Al 1 -Br 7 /174. BD*( 1)Al 2 -Br 8 2.19 0.65 0.034 4. BD ( 1)Al 1 -Br 8 / 85. RY*( 3)Al 1 0.59 1.02 0.022 4. BD ( 1)Al 1 -Br 8 / 99. RY*( 7)Al 2 0.50 0.84 0.019 4. BD ( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.30 0.74 0.028 4. BD ( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.30 0.74 0.028 4. BD ( 1)Al 1 -Br 8 /169. BD*( 1)Al 1 -Br 7 2.66 0.65 0.038 4. BD ( 1)Al 1 -Br 8 /171. BD*( 1)Al 2 -Cl 5 0.69 0.74 0.020 4. BD ( 1)Al 1 -Br 8 /172. BD*( 1)Al 2 -Cl 6 0.69 0.74 0.020 4. BD ( 1)Al 1 -Br 8 /173. BD*( 1)Al 2 -Br 7 2.19 0.65 0.034 4. BD ( 1)Al 1 -Br 8 /174. BD*( 1)Al 2 -Br 8 0.69 0.65 0.019 5. BD ( 1)Al 2 -Cl 5 / 94. RY*( 2)Al 2 0.87 1.13 0.028 5. BD ( 1)Al 2 -Cl 5 /172. BD*( 1)Al 2 -Cl 6 0.94 0.83 0.025 5. BD ( 1)Al 2 -Cl 5 /173. BD*( 1)Al 2 -Br 7 1.70 0.74 0.032 5. BD ( 1)Al 2 -Cl 5 /174. BD*( 1)Al 2 -Br 8 1.70 0.74 0.032 6. BD ( 1)Al 2 -Cl 6 / 94. RY*( 2)Al 2 0.87 1.13 0.028 6. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Cl 5 0.94 0.83 0.025 6. BD ( 1)Al 2 -Cl 6 /173. BD*( 1)Al 2 -Br 7 1.70 0.74 0.032 6. BD ( 1)Al 2 -Cl 6 /174. BD*( 1)Al 2 -Br 8 1.70 0.74 0.032 7. BD ( 1)Al 2 -Br 7 / 89. RY*( 7)Al 1 0.50 0.84 0.019 7. BD ( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 0.59 1.02 0.022 7. BD ( 1)Al 2 -Br 7 /167. BD*( 1)Al 1 -Cl 3 0.69 0.74 0.020 7. BD ( 1)Al 2 -Br 7 /168. BD*( 1)Al 1 -Cl 4 0.69 0.74 0.020 7. BD ( 1)Al 2 -Br 7 /169. BD*( 1)Al 1 -Br 7 0.69 0.65 0.019 7. BD ( 1)Al 2 -Br 7 /170. BD*( 1)Al 1 -Br 8 2.19 0.65 0.034 7. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 5 1.30 0.74 0.028 7. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 6 1.30 0.74 0.028 7. BD ( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Br 8 2.66 0.65 0.038 8. BD ( 1)Al 2 -Br 8 / 89. RY*( 7)Al 1 0.50 0.84 0.019 8. BD ( 1)Al 2 -Br 8 / 95. RY*( 3)Al 2 0.59 1.02 0.022 8. BD ( 1)Al 2 -Br 8 /167. BD*( 1)Al 1 -Cl 3 0.69 0.74 0.020 8. BD ( 1)Al 2 -Br 8 /168. BD*( 1)Al 1 -Cl 4 0.69 0.74 0.020 8. BD ( 1)Al 2 -Br 8 /169. BD*( 1)Al 1 -Br 7 2.19 0.65 0.034 8. BD ( 1)Al 2 -Br 8 /170. BD*( 1)Al 1 -Br 8 0.69 0.65 0.019 8. BD ( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 5 1.30 0.74 0.028 8. BD ( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 6 1.30 0.74 0.028 8. BD ( 1)Al 2 -Br 8 /173. BD*( 1)Al 2 -Br 7 2.66 0.65 0.038 10. CR ( 2)Al 1 /173. BD*( 1)Al 2 -Br 7 0.65 4.93 0.052 10. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Br 8 0.65 4.93 0.052 15. CR ( 2)Al 2 /169. BD*( 1)Al 1 -Br 7 0.65 4.93 0.052 15. CR ( 2)Al 2 /170. BD*( 1)Al 1 -Br 8 0.65 4.93 0.052 20. CR ( 2)Cl 3 / 83. RY*( 1)Al 1 0.63 10.60 0.074 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 1.71 10.60 0.121 20. CR ( 2)Cl 3 / 88. RY*( 6)Al 1 0.54 10.44 0.067 25. CR ( 2)Cl 4 / 83. RY*( 1)Al 1 0.63 10.60 0.074 25. CR ( 2)Cl 4 / 84. RY*( 2)Al 1 1.71 10.60 0.121 25. CR ( 2)Cl 4 / 88. RY*( 6)Al 1 0.54 10.44 0.067 30. CR ( 2)Cl 5 / 93. RY*( 1)Al 2 0.63 10.60 0.074 30. CR ( 2)Cl 5 / 94. RY*( 2)Al 2 1.71 10.60 0.121 30. CR ( 2)Cl 5 / 98. RY*( 6)Al 2 0.54 10.44 0.067 35. CR ( 2)Cl 6 / 93. RY*( 1)Al 2 0.63 10.60 0.074 35. CR ( 2)Cl 6 / 94. RY*( 2)Al 2 1.71 10.60 0.121 35. CR ( 2)Cl 6 / 98. RY*( 6)Al 2 0.54 10.44 0.067 40. CR ( 2)Br 7 / 83. RY*( 1)Al 1 0.59 68.58 0.181 40. CR ( 2)Br 7 / 85. RY*( 3)Al 1 1.35 68.55 0.272 40. CR ( 2)Br 7 / 93. RY*( 1)Al 2 0.59 68.58 0.181 40. CR ( 2)Br 7 / 95. RY*( 3)Al 2 1.35 68.55 0.272 54. CR ( 2)Br 8 / 83. RY*( 1)Al 1 0.59 68.58 0.181 54. CR ( 2)Br 8 / 85. RY*( 3)Al 1 1.35 68.55 0.272 54. CR ( 2)Br 8 / 93. RY*( 1)Al 2 0.59 68.58 0.181 54. CR ( 2)Br 8 / 95. RY*( 3)Al 2 1.35 68.55 0.272 67. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 0.75 1.30 0.028 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 1.95 1.29 0.045 67. LP ( 1)Cl 3 / 88. RY*( 6)Al 1 0.90 1.14 0.029 67. LP ( 1)Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.95 0.99 0.028 68. LP ( 2)Cl 3 / 83. RY*( 1)Al 1 2.14 0.75 0.036 68. LP ( 2)Cl 3 / 84. RY*( 2)Al 1 0.50 0.75 0.018 68. LP ( 2)Cl 3 / 87. RY*( 5)Al 1 0.53 0.64 0.017 68. LP ( 2)Cl 3 /168. BD*( 1)Al 1 -Cl 4 6.30 0.45 0.048 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Br 7 2.84 0.36 0.029 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Br 8 2.84 0.36 0.029 69. LP ( 3)Cl 3 / 85. RY*( 3)Al 1 1.23 0.72 0.027 69. LP ( 3)Cl 3 / 86. RY*( 4)Al 1 1.74 0.76 0.033 69. LP ( 3)Cl 3 /169. BD*( 1)Al 1 -Br 7 6.38 0.36 0.043 69. LP ( 3)Cl 3 /170. BD*( 1)Al 1 -Br 8 6.38 0.36 0.043 70. LP ( 1)Cl 4 / 83. RY*( 1)Al 1 0.75 1.30 0.028 70. LP ( 1)Cl 4 / 84. RY*( 2)Al 1 1.95 1.29 0.045 70. LP ( 1)Cl 4 / 88. RY*( 6)Al 1 0.90 1.14 0.029 70. LP ( 1)Cl 4 /167. BD*( 1)Al 1 -Cl 3 0.95 0.99 0.028 71. LP ( 2)Cl 4 / 83. RY*( 1)Al 1 2.14 0.75 0.036 71. LP ( 2)Cl 4 / 84. RY*( 2)Al 1 0.50 0.75 0.018 71. LP ( 2)Cl 4 / 87. RY*( 5)Al 1 0.53 0.64 0.017 71. LP ( 2)Cl 4 /167. BD*( 1)Al 1 -Cl 3 6.30 0.45 0.048 71. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Br 7 2.84 0.36 0.029 71. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Br 8 2.84 0.36 0.029 72. LP ( 3)Cl 4 / 85. RY*( 3)Al 1 1.23 0.72 0.027 72. LP ( 3)Cl 4 / 86. RY*( 4)Al 1 1.74 0.76 0.033 72. LP ( 3)Cl 4 /169. BD*( 1)Al 1 -Br 7 6.38 0.36 0.043 72. LP ( 3)Cl 4 /170. BD*( 1)Al 1 -Br 8 6.38 0.36 0.043 73. LP ( 1)Cl 5 / 93. RY*( 1)Al 2 0.75 1.30 0.028 73. LP ( 1)Cl 5 / 94. RY*( 2)Al 2 1.95 1.29 0.045 73. LP ( 1)Cl 5 / 98. RY*( 6)Al 2 0.90 1.14 0.029 73. LP ( 1)Cl 5 /172. BD*( 1)Al 2 -Cl 6 0.95 0.99 0.028 74. LP ( 2)Cl 5 / 93. RY*( 1)Al 2 2.14 0.75 0.036 74. LP ( 2)Cl 5 / 94. RY*( 2)Al 2 0.50 0.75 0.018 74. LP ( 2)Cl 5 / 97. RY*( 5)Al 2 0.53 0.64 0.017 74. LP ( 2)Cl 5 /172. BD*( 1)Al 2 -Cl 6 6.30 0.45 0.048 74. LP ( 2)Cl 5 /173. BD*( 1)Al 2 -Br 7 2.84 0.36 0.029 74. LP ( 2)Cl 5 /174. BD*( 1)Al 2 -Br 8 2.84 0.36 0.029 75. LP ( 3)Cl 5 / 95. RY*( 3)Al 2 1.23 0.72 0.027 75. LP ( 3)Cl 5 / 96. RY*( 4)Al 2 1.74 0.76 0.033 75. LP ( 3)Cl 5 /173. BD*( 1)Al 2 -Br 7 6.38 0.36 0.043 75. LP ( 3)Cl 5 /174. BD*( 1)Al 2 -Br 8 6.38 0.36 0.043 76. LP ( 1)Cl 6 / 93. RY*( 1)Al 2 0.75 1.30 0.028 76. LP ( 1)Cl 6 / 94. RY*( 2)Al 2 1.95 1.29 0.045 76. LP ( 1)Cl 6 / 98. RY*( 6)Al 2 0.90 1.14 0.029 76. LP ( 1)Cl 6 /171. BD*( 1)Al 2 -Cl 5 0.95 0.99 0.028 77. LP ( 2)Cl 6 / 93. RY*( 1)Al 2 2.14 0.75 0.036 77. LP ( 2)Cl 6 / 94. RY*( 2)Al 2 0.50 0.75 0.018 77. LP ( 2)Cl 6 / 97. RY*( 5)Al 2 0.53 0.64 0.017 77. LP ( 2)Cl 6 /171. BD*( 1)Al 2 -Cl 5 6.30 0.45 0.048 77. LP ( 2)Cl 6 /173. BD*( 1)Al 2 -Br 7 2.84 0.36 0.029 77. LP ( 2)Cl 6 /174. BD*( 1)Al 2 -Br 8 2.84 0.36 0.029 78. LP ( 3)Cl 6 / 95. RY*( 3)Al 2 1.23 0.72 0.027 78. LP ( 3)Cl 6 / 96. RY*( 4)Al 2 1.74 0.76 0.033 78. LP ( 3)Cl 6 /173. BD*( 1)Al 2 -Br 7 6.38 0.36 0.043 78. LP ( 3)Cl 6 /174. BD*( 1)Al 2 -Br 8 6.38 0.36 0.043 79. LP ( 1)Br 7 / 83. RY*( 1)Al 1 0.65 1.29 0.026 79. LP ( 1)Br 7 / 85. RY*( 3)Al 1 1.37 1.26 0.037 79. LP ( 1)Br 7 / 89. RY*( 7)Al 1 0.53 1.08 0.022 79. LP ( 1)Br 7 / 93. RY*( 1)Al 2 0.65 1.29 0.026 79. LP ( 1)Br 7 / 95. RY*( 3)Al 2 1.37 1.26 0.037 79. LP ( 1)Br 7 / 99. RY*( 7)Al 2 0.53 1.08 0.022 80. LP ( 2)Br 7 /167. BD*( 1)Al 1 -Cl 3 2.99 0.47 0.034 80. LP ( 2)Br 7 /168. BD*( 1)Al 1 -Cl 4 2.99 0.47 0.034 80. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 5 2.99 0.47 0.034 80. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Cl 6 2.99 0.47 0.034 81. LP ( 1)Br 8 / 83. RY*( 1)Al 1 0.65 1.29 0.026 81. LP ( 1)Br 8 / 85. RY*( 3)Al 1 1.37 1.26 0.037 81. LP ( 1)Br 8 / 89. RY*( 7)Al 1 0.53 1.08 0.022 81. LP ( 1)Br 8 / 93. RY*( 1)Al 2 0.65 1.29 0.026 81. LP ( 1)Br 8 / 95. RY*( 3)Al 2 1.37 1.26 0.037 81. LP ( 1)Br 8 / 99. RY*( 7)Al 2 0.53 1.08 0.022 82. LP ( 2)Br 8 /167. BD*( 1)Al 1 -Cl 3 2.99 0.47 0.034 82. LP ( 2)Br 8 /168. BD*( 1)Al 1 -Cl 4 2.99 0.47 0.034 82. LP ( 2)Br 8 /171. BD*( 1)Al 2 -Cl 5 2.99 0.47 0.034 82. LP ( 2)Br 8 /172. BD*( 1)Al 2 -Cl 6 2.99 0.47 0.034 169. BD*( 1)Al 1 -Br 7 / 83. RY*( 1)Al 1 0.86 0.40 0.060 169. BD*( 1)Al 1 -Br 7 / 85. RY*( 3)Al 1 2.10 0.37 0.091 169. BD*( 1)Al 1 -Br 7 /144. RY*( 2)Br 7 0.53 0.85 0.075 169. BD*( 1)Al 1 -Br 7 /149. RY*( 7)Br 7 0.53 0.56 0.061 169. BD*( 1)Al 1 -Br 7 /167. BD*( 1)Al 1 -Cl 3 1.82 0.09 0.036 169. BD*( 1)Al 1 -Br 7 /168. BD*( 1)Al 1 -Cl 4 1.82 0.09 0.036 170. BD*( 1)Al 1 -Br 8 / 83. RY*( 1)Al 1 0.86 0.40 0.060 170. BD*( 1)Al 1 -Br 8 / 85. RY*( 3)Al 1 2.10 0.37 0.091 170. BD*( 1)Al 1 -Br 8 /156. RY*( 2)Br 8 0.53 0.85 0.075 170. BD*( 1)Al 1 -Br 8 /161. RY*( 7)Br 8 0.53 0.56 0.061 170. BD*( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.82 0.09 0.036 170. BD*( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.82 0.09 0.036 173. BD*( 1)Al 2 -Br 7 / 93. RY*( 1)Al 2 0.86 0.40 0.060 173. BD*( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 2.10 0.37 0.091 173. BD*( 1)Al 2 -Br 7 /144. RY*( 2)Br 7 0.53 0.85 0.075 173. BD*( 1)Al 2 -Br 7 /149. RY*( 7)Br 7 0.53 0.56 0.061 173. BD*( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 5 1.82 0.09 0.036 173. BD*( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 6 1.82 0.09 0.036 174. BD*( 1)Al 2 -Br 8 / 93. RY*( 1)Al 2 0.86 0.40 0.060 174. BD*( 1)Al 2 -Br 8 / 95. RY*( 3)Al 2 2.10 0.37 0.091 174. BD*( 1)Al 2 -Br 8 /156. RY*( 2)Br 8 0.53 0.85 0.075 174. BD*( 1)Al 2 -Br 8 /161. RY*( 7)Br 8 0.53 0.56 0.061 174. BD*( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 5 1.82 0.09 0.036 174. BD*( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 6 1.82 0.09 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97666 -0.71861 169(g),170(g),168(g),84(g) 2. BD ( 1)Al 1 -Cl 4 1.97666 -0.71861 169(g),170(g),167(g),84(g) 3. BD ( 1)Al 1 -Br 7 1.96378 -0.63029 170(g),174(v),167(g),168(g) 173(g),171(v),172(v),85(g) 99(v) 4. BD ( 1)Al 1 -Br 8 1.96378 -0.63029 169(g),173(v),167(g),168(g) 174(g),171(v),172(v),85(g) 99(v) 5. BD ( 1)Al 2 -Cl 5 1.97666 -0.71861 173(g),174(g),172(g),94(g) 6. BD ( 1)Al 2 -Cl 6 1.97666 -0.71861 173(g),174(g),171(g),94(g) 7. BD ( 1)Al 2 -Br 7 1.96378 -0.63029 174(g),170(v),171(g),172(g) 169(g),167(v),168(v),95(g) 89(v) 8. BD ( 1)Al 2 -Br 8 1.96378 -0.63029 173(g),169(v),171(g),172(g) 170(g),167(v),168(v),95(g) 89(v) 9. CR ( 1)Al 1 2.00000 -55.47135 10. CR ( 2)Al 1 1.99959 -4.90836 173(v),174(v) 11. CR ( 3)Al 1 1.99993 -2.79631 12. CR ( 4)Al 1 1.99997 -2.79342 13. CR ( 5)Al 1 1.99992 -2.79829 14. CR ( 1)Al 2 2.00000 -55.47135 15. CR ( 2)Al 2 1.99959 -4.90836 169(v),170(v) 16. CR ( 3)Al 2 1.99993 -2.79631 17. CR ( 4)Al 2 1.99997 -2.79342 18. CR ( 5)Al 2 1.99992 -2.79829 19. CR ( 1)Cl 3 2.00000 -100.48615 20. CR ( 2)Cl 3 1.99978 -10.18560 84(v),83(v),88(v) 21. CR ( 3)Cl 3 1.99997 -7.22202 22. CR ( 4)Cl 3 1.99995 -7.22411 23. CR ( 5)Cl 3 1.99999 -7.22113 24. CR ( 1)Cl 4 2.00000 -100.48615 25. CR ( 2)Cl 4 1.99978 -10.18560 84(v),83(v),88(v) 26. CR ( 3)Cl 4 1.99997 -7.22202 27. CR ( 4)Cl 4 1.99995 -7.22411 28. CR ( 5)Cl 4 1.99999 -7.22113 29. CR ( 1)Cl 5 2.00000 -100.48615 30. CR ( 2)Cl 5 1.99978 -10.18560 94(v),93(v),98(v) 31. CR ( 3)Cl 5 1.99997 -7.22202 32. CR ( 4)Cl 5 1.99995 -7.22411 33. CR ( 5)Cl 5 1.99999 -7.22113 34. CR ( 1)Cl 6 2.00000 -100.48615 35. CR ( 2)Cl 6 1.99978 -10.18560 94(v),93(v),98(v) 36. CR ( 3)Cl 6 1.99997 -7.22202 37. CR ( 4)Cl 6 1.99995 -7.22411 38. CR ( 5)Cl 6 1.99999 -7.22113 39. CR ( 1)Br 7 2.00000 -476.58802 40. CR ( 2)Br 7 1.99992 -68.16335 85(v),95(v),83(v),93(v) 41. CR ( 3)Br 7 1.99979 -8.37871 42. CR ( 4)Br 7 1.99999 -54.68515 43. CR ( 5)Br 7 1.99990 -8.36561 44. CR ( 6)Br 7 2.00000 -54.68295 45. CR ( 7)Br 7 1.99998 -8.36100 46. CR ( 8)Br 7 1.99999 -54.68450 47. CR ( 9)Br 7 1.99995 -8.36517 48. CR ( 10)Br 7 1.99999 -2.71248 49. CR ( 11)Br 7 1.99993 -2.71655 50. CR ( 12)Br 7 1.99999 -2.71187 51. CR ( 13)Br 7 1.99998 -2.71252 52. CR ( 14)Br 7 1.99998 -2.71473 53. CR ( 1)Br 8 2.00000 -476.58802 54. CR ( 2)Br 8 1.99992 -68.16335 85(v),95(v),83(v),93(v) 55. CR ( 3)Br 8 1.99979 -8.37871 56. CR ( 4)Br 8 1.99999 -54.68515 57. CR ( 5)Br 8 1.99990 -8.36561 58. CR ( 6)Br 8 2.00000 -54.68295 59. CR ( 7)Br 8 1.99998 -8.36100 60. CR ( 8)Br 8 1.99999 -54.68450 61. CR ( 9)Br 8 1.99995 -8.36517 62. CR ( 10)Br 8 1.99999 -2.71248 63. CR ( 11)Br 8 1.99993 -2.71655 64. CR ( 12)Br 8 1.99999 -2.71187 65. CR ( 13)Br 8 1.99998 -2.71252 66. CR ( 14)Br 8 1.99998 -2.71473 67. LP ( 1)Cl 3 1.98376 -0.88365 84(v),168(v),88(v),83(v) 68. LP ( 2)Cl 3 1.93371 -0.33756 168(v),169(v),170(v),83(v) 87(v) 69. LP ( 3)Cl 3 1.92636 -0.33866 169(v),170(v),86(v),85(v) 70. LP ( 1)Cl 4 1.98376 -0.88365 84(v),167(v),88(v),83(v) 71. LP ( 2)Cl 4 1.93371 -0.33756 167(v),169(v),170(v),83(v) 87(v) 72. LP ( 3)Cl 4 1.92636 -0.33866 169(v),170(v),86(v),85(v) 73. LP ( 1)Cl 5 1.98376 -0.88365 94(v),172(v),98(v),93(v) 74. LP ( 2)Cl 5 1.93371 -0.33756 172(v),173(v),174(v),93(v) 97(v) 75. LP ( 3)Cl 5 1.92636 -0.33866 173(v),174(v),96(v),95(v) 76. LP ( 1)Cl 6 1.98376 -0.88365 94(v),171(v),98(v),93(v) 77. LP ( 2)Cl 6 1.93371 -0.33756 171(v),173(v),174(v),93(v) 97(v) 78. LP ( 3)Cl 6 1.92636 -0.33866 173(v),174(v),96(v),95(v) 79. LP ( 1)Br 7 1.98127 -0.87164 85(v),95(v),83(v),93(v) 89(v),99(v) 80. LP ( 2)Br 7 1.94458 -0.36157 167(v),168(v),171(v),172(v) 81. LP ( 1)Br 8 1.98127 -0.87164 85(v),95(v),83(v),93(v) 89(v),99(v) 82. LP ( 2)Br 8 1.94458 -0.36157 167(v),168(v),171(v),172(v) 83. RY*( 1)Al 1 0.02418 0.41637 84. RY*( 2)Al 1 0.02085 0.41033 85. RY*( 3)Al 1 0.02019 0.38491 86. RY*( 4)Al 1 0.00899 0.41863 87. RY*( 5)Al 1 0.00373 0.29882 88. RY*( 6)Al 1 0.00371 0.25628 89. RY*( 7)Al 1 0.00216 0.21173 90. RY*( 8)Al 1 0.00197 0.31976 91. RY*( 9)Al 1 0.00067 0.21282 92. RY*( 10)Al 1 0.00001 1.98537 93. RY*( 1)Al 2 0.02418 0.41637 94. RY*( 2)Al 2 0.02085 0.41033 95. RY*( 3)Al 2 0.02019 0.38491 96. RY*( 4)Al 2 0.00899 0.41863 97. RY*( 5)Al 2 0.00373 0.29882 98. RY*( 6)Al 2 0.00371 0.25628 99. RY*( 7)Al 2 0.00216 0.21173 100. RY*( 8)Al 2 0.00197 0.31976 101. RY*( 9)Al 2 0.00067 0.21282 102. RY*( 10)Al 2 0.00001 1.98537 103. RY*( 1)Cl 3 0.00022 0.84475 104. RY*( 2)Cl 3 0.00015 0.85823 105. RY*( 3)Cl 3 0.00011 0.87156 106. RY*( 4)Cl 3 0.00011 0.65483 107. RY*( 5)Cl 3 0.00006 0.56162 108. RY*( 6)Cl 3 0.00003 0.79178 109. RY*( 7)Cl 3 0.00001 0.84274 110. RY*( 8)Cl 3 0.00001 0.73740 111. RY*( 9)Cl 3 0.00000 4.17279 112. RY*( 10)Cl 3 0.00000 0.82257 113. RY*( 1)Cl 4 0.00022 0.84475 114. RY*( 2)Cl 4 0.00015 0.85823 115. RY*( 3)Cl 4 0.00011 0.87156 116. RY*( 4)Cl 4 0.00011 0.65483 117. RY*( 5)Cl 4 0.00006 0.56162 118. RY*( 6)Cl 4 0.00003 0.79178 119. RY*( 7)Cl 4 0.00001 0.84274 120. RY*( 8)Cl 4 0.00001 0.73740 121. RY*( 9)Cl 4 0.00000 4.17279 122. RY*( 10)Cl 4 0.00000 0.82257 123. RY*( 1)Cl 5 0.00022 0.84475 124. RY*( 2)Cl 5 0.00015 0.85823 125. RY*( 3)Cl 5 0.00011 0.87156 126. RY*( 4)Cl 5 0.00011 0.65483 127. RY*( 5)Cl 5 0.00006 0.56162 128. RY*( 6)Cl 5 0.00003 0.79178 129. RY*( 7)Cl 5 0.00001 0.84274 130. RY*( 8)Cl 5 0.00001 0.73740 131. RY*( 9)Cl 5 0.00000 4.17279 132. RY*( 10)Cl 5 0.00000 0.82257 133. RY*( 1)Cl 6 0.00022 0.84475 134. RY*( 2)Cl 6 0.00015 0.85823 135. RY*( 3)Cl 6 0.00011 0.87156 136. RY*( 4)Cl 6 0.00011 0.65483 137. RY*( 5)Cl 6 0.00006 0.56162 138. RY*( 6)Cl 6 0.00003 0.79178 139. RY*( 7)Cl 6 0.00001 0.84274 140. RY*( 8)Cl 6 0.00001 0.73740 141. RY*( 9)Cl 6 0.00000 4.17279 142. RY*( 10)Cl 6 0.00000 0.82257 143. RY*( 1)Br 7 0.00050 0.58440 144. RY*( 2)Br 7 0.00043 0.86658 145. RY*( 3)Br 7 0.00042 0.47025 146. RY*( 4)Br 7 0.00034 0.85336 147. RY*( 5)Br 7 0.00022 0.45522 148. RY*( 6)Br 7 0.00018 1.58951 149. RY*( 7)Br 7 0.00006 0.57517 150. RY*( 8)Br 7 0.00002 1.50711 151. RY*( 9)Br 7 0.00003 0.56612 152. RY*( 10)Br 7 0.00001 10.11073 153. RY*( 11)Br 7 0.00000 52.50796 154. RY*( 12)Br 7 0.00000 21.96945 155. RY*( 1)Br 8 0.00050 0.58440 156. RY*( 2)Br 8 0.00043 0.86658 157. RY*( 3)Br 8 0.00042 0.47025 158. RY*( 4)Br 8 0.00034 0.85336 159. RY*( 5)Br 8 0.00022 0.45522 160. RY*( 6)Br 8 0.00018 1.58951 161. RY*( 7)Br 8 0.00006 0.57517 162. RY*( 8)Br 8 0.00002 1.50711 163. RY*( 9)Br 8 0.00003 0.56612 164. RY*( 10)Br 8 0.00001 10.11073 165. RY*( 11)Br 8 0.00000 52.50796 166. RY*( 12)Br 8 0.00000 21.96945 167. BD*( 1)Al 1 -Cl 3 0.08064 0.11131 168. BD*( 1)Al 1 -Cl 4 0.08064 0.11131 169. BD*( 1)Al 1 -Br 7 0.12803 0.01759 173(g),170(g),174(v),85(g) 167(g),168(g),83(g),144(g) 149(g) 170. BD*( 1)Al 1 -Br 8 0.12803 0.01759 174(g),173(v),169(g),85(g) 167(g),168(g),83(g),156(g) 161(g) 171. BD*( 1)Al 2 -Cl 5 0.08064 0.11131 172. BD*( 1)Al 2 -Cl 6 0.08064 0.11131 173. BD*( 1)Al 2 -Br 7 0.12803 0.01759 174(g),170(v),169(g),95(g) 171(g),172(g),93(g),144(g) 149(g) 174. BD*( 1)Al 2 -Br 8 0.12803 0.01759 170(g),173(g),169(v),95(g) 171(g),172(g),93(g),156(g) 161(g) ------------------------------- Total Lewis 162.98518 ( 99.3812%) Valence non-Lewis 0.83468 ( 0.5090%) Rydberg non-Lewis 0.18014 ( 0.1098%) ------------------------------- Total unit 1 164.00000 (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 --- -4.6881 -3.9960 -3.5088 -0.0102 -0.0086 0.0027 Low frequencies --- 10.4482 65.1247 88.4909 Diagonal vibrational polarizability: 91.5121580 213.0088010 44.9794355 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 B2U AU B3G Frequencies -- 10.4482 65.1247 88.4904 Red. masses -- 41.2138 34.9689 48.0264 Frc consts -- 0.0027 0.0874 0.2216 IR Inten -- 0.7505 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.37 0.28 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 17 0.37 0.28 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 5 17 0.37 0.28 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 6 17 -0.37 0.28 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 7 35 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.39 0.00 8 35 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 4 5 6 AG B1U B1G Frequencies -- 89.4014 109.7035 114.5682 Red. masses -- 36.2350 43.9225 32.6720 Frc consts -- 0.1706 0.3114 0.2527 IR Inten -- 0.0000 7.2210 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.19 0.00 0.00 0.00 0.00 -0.16 0.00 0.38 0.00 2 13 -0.19 0.00 0.00 0.00 0.00 -0.16 0.00 -0.38 0.00 3 17 0.45 -0.15 0.00 0.00 0.00 0.43 0.39 0.17 0.00 4 17 0.45 0.15 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 5 17 -0.45 -0.15 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 6 17 -0.45 0.15 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 7 35 0.00 0.00 -0.14 0.00 0.00 -0.33 0.00 0.00 0.00 8 35 0.00 0.00 0.14 0.00 0.00 -0.33 0.00 0.00 0.00 7 8 9 B3U B2G B2U Frequencies -- 126.1834 134.6383 136.7722 Red. masses -- 40.2102 44.4674 39.0512 Frc consts -- 0.3772 0.4749 0.4304 IR Inten -- 10.8746 0.0000 4.2604 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 0.00 0.00 0.00 0.00 0.36 0.00 -0.35 0.00 2 13 -0.16 0.00 0.00 0.00 0.00 -0.36 0.00 -0.35 0.00 3 17 0.35 -0.29 0.00 0.00 0.00 -0.35 -0.36 -0.16 0.00 4 17 0.35 0.29 0.00 0.00 0.00 -0.35 0.36 -0.16 0.00 5 17 0.35 0.29 0.00 0.00 0.00 0.35 0.36 -0.16 0.00 6 17 0.35 -0.29 0.00 0.00 0.00 0.35 -0.36 -0.16 0.00 7 35 -0.25 0.00 0.00 -0.36 0.00 0.00 0.00 0.26 0.00 8 35 -0.25 0.00 0.00 0.36 0.00 0.00 0.00 0.26 0.00 10 11 12 AG B2G B3U Frequencies -- 163.6643 222.3508 255.0665 Red. masses -- 52.4636 32.2117 37.9424 Frc consts -- 0.8280 0.9383 1.4544 IR Inten -- 0.0000 0.0000 74.0063 Atom AN X Y Z X Y Z X Y Z 1 13 -0.31 0.00 0.00 0.00 0.00 0.67 0.45 0.00 0.00 2 13 0.31 0.00 0.00 0.00 0.00 -0.67 0.45 0.00 0.00 3 17 0.13 -0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 4 17 0.13 0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 5 17 -0.13 -0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 6 17 -0.13 0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 7 35 0.00 0.00 0.46 0.22 0.00 0.00 -0.27 0.00 0.00 8 35 0.00 0.00 -0.46 -0.22 0.00 0.00 -0.27 0.00 0.00 13 14 15 AG B1U B3U Frequencies -- 262.2978 366.1513 471.0680 Red. masses -- 37.5050 30.4739 30.3452 Frc consts -- 1.5203 2.4071 3.9674 IR Inten -- 0.0000 143.6386 350.6128 Atom AN X Y Z X Y Z X Y Z 1 13 0.41 0.00 0.00 0.00 0.00 0.68 0.55 0.00 0.00 2 13 -0.41 0.00 0.00 0.00 0.00 0.68 0.55 0.00 0.00 3 17 0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 4 17 0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 5 17 -0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 6 17 -0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 7 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 8 35 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 16 17 18 AG B1G B2U Frequencies -- 502.9234 595.7122 601.8094 Red. masses -- 29.7567 29.1831 29.1476 Frc consts -- 4.4344 6.1018 6.2197 IR Inten -- 0.0000 0.0000 294.1436 Atom AN X Y Z X Y Z X Y Z 1 13 0.58 0.00 0.00 0.00 0.60 0.00 0.00 0.60 0.00 2 13 -0.58 0.00 0.00 0.00 -0.60 0.00 0.00 0.60 0.00 3 17 -0.16 -0.24 0.00 -0.13 -0.23 0.00 -0.13 -0.23 0.00 4 17 -0.16 0.24 0.00 0.13 -0.23 0.00 0.13 -0.23 0.00 5 17 0.16 -0.24 0.00 -0.13 0.23 0.00 0.13 -0.23 0.00 6 17 0.16 0.24 0.00 0.13 0.23 0.00 -0.13 -0.23 0.00 7 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3388.286315956.989436036.88415 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02556 0.01454 0.01435 Rotational constants (GHZ): 0.53264 0.30296 0.29895 Zero-point vibrational energy 25817.7 (Joules/Mol) 6.17057 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.03 93.70 127.32 128.63 157.84 (Kelvin) 164.84 181.55 193.71 196.78 235.48 319.91 366.98 377.39 526.81 677.76 723.59 857.10 865.87 Zero-point correction= 0.009833 (Hartree/Particle) Thermal correction to Energy= 0.022577 Thermal correction to Enthalpy= 0.023521 Thermal correction to Gibbs Free Energy= -0.033415 Sum of electronic and zero-point Energies= -7469.532816 Sum of electronic and thermal Energies= -7469.520072 Sum of electronic and thermal Enthalpies= -7469.519128 Sum of electronic and thermal Free Energies= -7469.576064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.167 36.833 119.832 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.411 Vibrational 12.390 30.871 45.954 Vibration 1 0.593 1.987 7.924 Vibration 2 0.597 1.971 4.296 Vibration 3 0.601 1.957 3.693 Vibration 4 0.602 1.957 3.673 Vibration 5 0.606 1.941 3.274 Vibration 6 0.608 1.937 3.190 Vibration 7 0.611 1.927 3.003 Vibration 8 0.613 1.919 2.879 Vibration 9 0.614 1.917 2.849 Vibration 10 0.623 1.887 2.507 Vibration 11 0.648 1.807 1.940 Vibration 12 0.665 1.754 1.695 Vibration 13 0.670 1.742 1.646 Vibration 14 0.739 1.542 1.096 Vibration 15 0.828 1.314 0.735 Vibration 16 0.858 1.244 0.651 Vibration 17 0.953 1.041 0.457 Vibration 18 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.234237D+16 15.369656 35.389940 Total V=0 0.781101D+20 19.892707 45.804651 Vib (Bot) 0.914727D+01 0.961292 2.213456 Vib (Bot) 1 0.198315D+02 1.297356 2.987273 Vib (Bot) 2 0.316891D+01 0.500910 1.153388 Vib (Bot) 3 0.232408D+01 0.366251 0.843324 Vib (Bot) 4 0.230004D+01 0.361735 0.832925 Vib (Bot) 5 0.186707D+01 0.271162 0.624373 Vib (Bot) 6 0.178591D+01 0.251861 0.579930 Vib (Bot) 7 0.161715D+01 0.208751 0.480666 Vib (Bot) 8 0.151238D+01 0.179661 0.413685 Vib (Bot) 9 0.148795D+01 0.172589 0.397402 Vib (Bot) 10 0.123384D+01 0.091259 0.210131 Vib (Bot) 11 0.888722D+00 -0.051234 -0.117971 Vib (Bot) 12 0.763327D+00 -0.117289 -0.270068 Vib (Bot) 13 0.739661D+00 -0.130967 -0.301563 Vib (Bot) 14 0.498525D+00 -0.302313 -0.696101 Vib (Bot) 15 0.357745D+00 -0.446426 -1.027934 Vib (Bot) 16 0.325947D+00 -0.486854 -1.121022 Vib (Bot) 17 0.251762D+00 -0.599009 -1.379270 Vib (Bot) 18 0.247656D+00 -0.606151 -1.395714 Vib (V=0) 0.305030D+06 5.484343 12.628166 Vib (V=0) 1 0.203378D+02 1.308305 3.012483 Vib (V=0) 2 0.370812D+01 0.569153 1.310524 Vib (V=0) 3 0.287726D+01 0.458979 1.056837 Vib (V=0) 4 0.285376D+01 0.455417 1.048636 Vib (V=0) 5 0.243286D+01 0.386118 0.889069 Vib (V=0) 6 0.235459D+01 0.371915 0.856365 Vib (V=0) 7 0.219268D+01 0.340976 0.785126 Vib (V=0) 8 0.209289D+01 0.320746 0.738545 Vib (V=0) 9 0.206972D+01 0.315911 0.727411 Vib (V=0) 10 0.183130D+01 0.262759 0.605026 Vib (V=0) 11 0.151972D+01 0.181763 0.418525 Vib (V=0) 12 0.141251D+01 0.149991 0.345366 Vib (V=0) 13 0.139280D+01 0.143890 0.331319 Vib (V=0) 14 0.120606D+01 0.081371 0.187363 Vib (V=0) 15 0.111480D+01 0.047198 0.108677 Vib (V=0) 16 0.109686D+01 0.040151 0.092451 Vib (V=0) 17 0.105981D+01 0.025227 0.058087 Vib (V=0) 18 0.105797D+01 0.024474 0.056355 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.987862D+06 5.994696 13.803298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000154740 0.000000000 0.000000000 2 13 -0.000154740 0.000000000 0.000000000 3 17 -0.000024643 0.000003331 0.000000000 4 17 -0.000024643 -0.000003331 0.000000000 5 17 0.000024643 0.000003331 0.000000000 6 17 0.000024643 -0.000003331 0.000000000 7 35 0.000000000 0.000000000 0.000149838 8 35 0.000000000 0.000000000 -0.000149838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154740 RMS 0.000063003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00018 0.00561 0.01088 0.01623 0.01624 Eigenvalues --- 0.02105 0.02452 0.02848 0.03145 0.04807 Eigenvalues --- 0.08117 0.11132 0.12966 0.17894 0.26026 Eigenvalues --- 0.29326 0.39749 0.40471 Angle between quadratic step and forces= 50.41 degrees. ClnCor: largest displacement from symmetrization is 1.91D-09 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.36D-26 for atom 7. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.20073 0.00015 0.00000 0.00052 0.00052 3.20125 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.20073 -0.00015 0.00000 -0.00052 -0.00052 -3.20125 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 5.17777 -0.00002 0.00000 -0.00106 -0.00106 5.17671 Y3 3.43893 0.00000 0.00000 0.00077 0.00077 3.43969 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 5.17777 -0.00002 0.00000 -0.00106 -0.00106 5.17671 Y4 -3.43893 0.00000 0.00000 -0.00077 -0.00077 -3.43969 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -5.17777 0.00002 0.00000 0.00106 0.00106 -5.17671 Y5 3.43893 0.00000 0.00000 0.00077 0.00077 3.43969 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -5.17777 0.00002 0.00000 0.00106 0.00106 -5.17671 Y6 -3.43893 0.00000 0.00000 -0.00077 -0.00077 -3.43969 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 3.31461 0.00015 0.00000 0.00116 0.00116 3.31577 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -3.31461 -0.00015 0.00000 -0.00116 -0.00116 -3.31577 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001164 0.001800 YES RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-3.123669D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|TP D17|10-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connect ivity||isomer bridge C2h freq||0,1|Al,1.693753,0.,0.|Al,-1.693753,0.,0 .|Cl,2.739957,1.819801,0.|Cl,2.739957,-1.819801,0.|Cl,-2.739957,1.8198 01,0.|Cl,-2.739957,-1.819801,0.|Br,0.,0.,1.754014|Br,0.,0.,-1.754014|| Version=EM64W-G09RevD.01|State=1-AG|HF=-7469.5426494|RMSD=8.116e-009|R MSF=6.300e-005|ZeroPoint=0.0098334|Thermal=0.022577|Dipole=0.,0.,0.|Di poleDeriv=2.2124745,0.,0.,0.,1.7487593,0.,0.,0.,1.3288612,2.2124745,0. ,0.,0.,1.7487593,0.,0.,0.,1.3288612,-0.6388612,-0.260397,0.,-0.3626209 ,-0.7918916,0.,0.,0.,-0.3363443,-0.6388612,0.260397,0.,0.3626209,-0.79 18916,0.,0.,0.,-0.3363443,-0.6388612,0.260397,0.,0.3626209,-0.7918915, 0.,0.,0.,-0.3363443,-0.6388612,-0.260397,0.,-0.3626209,-0.7918916,0.,0 .,0.,-0.3363443,-0.9347521,0.,0.,0.,-0.1649762,0.,0.,0.,-0.6561727,-0. 9347521,0.,0.,0.,-0.1649762,0.,0.,0.,-0.6561727|Polar=128.0533821,0.,1 13.1407138,0.,0.,93.8666871|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4) ]|NImag=0||0.15830979,0.,0.24934277,-0.00000001,0.,0.07647212,-0.01892 767,0.,0.,0.15830977,0.,0.00340532,0.,0.,0.24934277,0.,0.,0.03557292,0 .00000003,0.,0.07647210,-0.04497397,-0.06319087,0.,0.00283393,-0.00018 551,0.,0.05055789,-0.06050724,-0.11886391,0.,0.00226859,-0.00113123,0. ,0.06911719,0.12885793,0.,0.,-0.00859319,0.,0.,-0.00513956,0.,0.,0.008 01128,-0.04497397,0.06319087,0.,0.00283393,0.00018551,0.,0.00226427,-0 .00201253,0.,0.05055789,0.06050724,-0.11886391,0.,-0.00226859,-0.00113 123,0.,0.00201253,-0.00820158,0.,-0.06911719,0.12885793,0.,0.,-0.00859 319,0.,0.,-0.00513956,0.,0.,0.00257451,0.,0.,0.00801128,0.00283393,0.0 0018551,0.,-0.04497397,0.06319087,0.,-0.00062737,-0.00057080,0.,-0.000 67670,0.00051885,0.,0.05055789,-0.00226859,-0.00113123,0.,0.06050724,- 0.11886391,0.,0.00057080,0.00095280,0.,0.00051885,-0.00017188,0.,-0.06 911719,0.12885793,0.,0.,-0.00513956,0.,0.,-0.00859319,0.,0.,0.00066887 ,0.,0.,0.00084471,0.,0.,0.00801128,0.00283393,-0.00018551,0.,-0.044973 97,-0.06319087,0.,-0.00067670,-0.00051885,0.,-0.00062737,0.00057080,0. ,0.00226427,0.00201253,0.,0.05055789,0.00226859,-0.00113123,0.,-0.0605 0724,-0.11886391,0.,-0.00051885,-0.00017188,0.,-0.00057080,0.00095280, 0.,-0.00201253,-0.00820158,0.,0.06911719,0.12885793,0.,0.,-0.00513956, 0.,0.,-0.00859319,0.,0.,0.00084471,0.,0.,0.00066887,0.,0.,0.00257451,0 .,0.,0.00801128,-0.02755102,0.,0.01435361,-0.02755103,0.,-0.01435361,- 0.00468903,-0.00388817,0.00543686,-0.00468903,0.00388817,0.00543686,-0 .00468903,0.00388817,-0.00543686,-0.00468903,-0.00388817,-0.00543686,0 .06775156,0.,-0.00637891,0.,0.,-0.00637891,0.,-0.00390264,-0.00072106, 0.00275590,0.00390264,-0.00072106,-0.00275590,0.00390264,-0.00072106,0 .00275590,-0.00390264,-0.00072106,-0.00275590,0.,0.01355945,0.02471539 ,0.,-0.04228978,-0.02471539,0.,-0.04228978,0.00222902,0.00090202,0.000 81669,0.00222902,-0.00090202,0.00081669,-0.00222902,0.00090202,0.00081 669,-0.00222902,-0.00090202,0.00081669,0.,0.,0.09681861,-0.02755101,0. ,-0.01435360,-0.02755100,0.,0.01435358,-0.00468903,-0.00388817,-0.0054 3686,-0.00468903,0.00388817,-0.00543686,-0.00468903,0.00388817,0.00543 686,-0.00468903,-0.00388817,0.00543686,0.00610660,0.,0.,0.06775151,0., -0.00637891,0.,0.,-0.00637891,0.,-0.00390264,-0.00072106,-0.00275590,0 .00390264,-0.00072106,0.00275590,0.00390264,-0.00072106,-0.00275590,-0 .00390264,-0.00072106,0.00275590,0.,0.00208262,0.,0.,0.01355945,-0.024 71537,0.,-0.04228977,0.02471535,0.,-0.04228975,-0.00222902,-0.00090202 ,0.00081669,-0.00222902,0.00090202,0.00081669,0.00222902,-0.00090202,0 .00081669,0.00222902,0.00090202,0.00081669,0.,0.,-0.01550580,0.0000000 2,0.,0.09681856||-0.00015474,0.,0.,0.00015474,0.,0.,0.00002464,-0.0000 0333,0.,0.00002464,0.00000333,0.,-0.00002464,-0.00000333,0.,-0.0000246 4,0.00000333,0.,0.,0.,-0.00014984,0.,0.,0.00014984|||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 12:33:53 2019.