Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046971/Gau-1767.inp" -scrdir="/home/scan-user-1/run/10046971/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1770. 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: ES64L-G09RevD.01 24-Apr-2013 4-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1661873.cx1/rwf ------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read ------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=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; ------------------ bridge frequencies ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.73346 0.00005 Cl 0. 2.75261 -1.82856 Cl 0. -2.75189 1.82907 Al 0. -1.73346 0.00005 Cl 0. 2.75189 1.82907 Cl 0. -2.75261 -1.82856 Br -1.78657 0. -0.00026 Br 1.78657 0. -0.00026 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 0.000000 1.733455 0.000050 2 17 0 0.000000 2.752611 -1.828564 3 17 0 0.000000 -2.751887 1.829066 4 13 0 0.000000 -1.733455 0.000050 5 17 0 0.000000 2.751887 1.829066 6 17 0 0.000000 -2.752611 -1.828564 7 35 0 -1.786572 0.000000 -0.000262 8 35 0 1.786572 0.000000 -0.000262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.093444 0.000000 3 Cl 4.843923 6.608915 0.000000 4 Al 3.466910 4.844442 2.093443 0.000000 5 Cl 2.093443 3.657630 5.503774 4.843923 0.000000 6 Cl 4.844442 5.505222 3.657630 2.093444 6.608915 7 Br 2.489318 3.756514 3.756483 2.489318 3.756483 8 Br 2.489318 3.756514 3.756483 2.489318 3.756483 6 7 8 6 Cl 0.000000 7 Br 3.756514 0.000000 8 Br 3.756514 3.573144 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733455 0.000050 2 17 0 0.000000 2.752611 -1.828564 3 17 0 0.000000 -2.751887 1.829066 4 13 0 0.000000 -1.733455 0.000050 5 17 0 0.000000 2.751887 1.829066 6 17 0 0.000000 -2.752611 -1.828564 7 35 0 -1.786572 0.000000 -0.000262 8 35 0 1.786572 0.000000 -0.000262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201451 0.2991271 0.2928919 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0337921218 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37822088. 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) = -2352.40630798 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 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=37753980. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 9.52D+01 3.63D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+01 8.45D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.24D-01 1.34D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.35D-02 2.15D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 7.42D-05 2.12D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.82D-07 1.11D-04. 13 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.64D-10 4.23D-06. 4 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 9.44D-13 2.54D-07. 1 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 1.41D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.58D-15 Solved reduced A of dimension 108 with 15 vectors. Isotropic polarizability for W= 0.000000 107.06 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 (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06245 -0.03018 0.01473 0.01666 Alpha virt. eigenvalues -- 0.02758 0.02922 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21436 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41248 0.43200 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50687 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61069 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98986 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27167 1.27697 19.05613 19.81319 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (B2)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 2 2S 0.00001 -0.00005 -0.00002 -0.00001 0.00774 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00002 0.00000 0.00001 -0.00002 0.00000 6 3S 0.00003 -0.00021 -0.00010 -0.00003 -0.00300 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00004 0.00024 -0.00027 -0.00009 -0.00013 9 3PZ 0.00024 0.00004 0.00008 -0.00023 0.00000 10 4S -0.00049 0.00329 -0.00129 -0.00045 0.00046 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00007 -0.00050 -0.00042 -0.00015 -0.00020 13 4PZ 0.00171 0.00026 0.00030 -0.00087 0.00000 14 5D 0 0.00000 0.00001 -0.00003 -0.00001 -0.00024 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00003 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00001 -0.00004 0.00003 0.00001 0.00016 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.56622 -0.41936 0.63451 -0.30640 0.00000 20 2S 0.00721 -0.00534 0.00809 -0.00391 -0.00004 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.00003 0.00002 -0.00002 0.00002 0.00003 23 2PZ 0.00003 -0.00003 0.00004 -0.00001 -0.00003 24 3S -0.00303 0.00223 -0.00321 0.00151 -0.00015 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00011 -0.00006 0.00007 -0.00009 -0.00010 27 3PZ -0.00010 0.00011 -0.00014 0.00003 0.00009 28 4S 0.00293 -0.00210 0.00270 -0.00120 0.00067 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY -0.00047 0.00030 -0.00025 0.00028 -0.00016 31 4PZ 0.00040 -0.00051 0.00057 -0.00007 0.00048 32 5D 0 0.00001 -0.00003 0.00004 0.00001 0.00013 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00004 0.00003 -0.00003 0.00002 -0.00015 35 5D+2 -0.00001 0.00000 0.00000 0.00002 -0.00004 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.41936 0.56622 0.30640 0.63451 0.00000 38 2S 0.00534 0.00721 0.00390 0.00809 -0.00004 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00002 0.00003 0.00000 0.00003 -0.00003 41 2PZ -0.00002 -0.00004 -0.00002 -0.00004 0.00003 42 3S -0.00225 -0.00301 -0.00157 -0.00318 -0.00015 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.00009 -0.00009 0.00000 -0.00011 0.00010 45 3PZ 0.00006 0.00013 0.00009 0.00011 -0.00009 46 4S 0.00219 0.00286 0.00137 0.00262 0.00067 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00036 0.00042 0.00002 0.00038 0.00016 49 4PZ -0.00024 -0.00060 -0.00041 -0.00041 -0.00048 50 5D 0 0.00000 0.00003 0.00004 0.00002 0.00013 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.00003 -0.00004 -0.00001 -0.00003 -0.00015 53 5D+2 -0.00001 0.00000 0.00001 -0.00001 -0.00004 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 56 2S -0.00001 0.00005 -0.00002 -0.00001 0.00774 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 59 2PZ -0.00002 0.00000 0.00001 -0.00002 0.00000 60 3S -0.00003 0.00021 -0.00010 -0.00003 -0.00300 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00004 0.00024 0.00027 0.00009 0.00013 63 3PZ -0.00024 -0.00004 0.00008 -0.00023 0.00000 64 4S 0.00049 -0.00329 -0.00129 -0.00045 0.00046 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00007 -0.00050 0.00042 0.00015 0.00020 67 4PZ -0.00171 -0.00026 0.00030 -0.00087 0.00000 68 5D 0 0.00000 -0.00001 -0.00003 -0.00001 -0.00024 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00003 0.00000 0.00000 0.00000 0.00000 71 5D+2 -0.00001 0.00004 0.00003 0.00001 0.00016 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S -0.41936 -0.56622 0.30640 0.63451 0.00000 74 2S -0.00534 -0.00721 0.00390 0.00809 -0.00004 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00002 0.00003 0.00000 -0.00003 0.00003 77 2PZ 0.00002 0.00004 -0.00002 -0.00004 0.00003 78 3S 0.00225 0.00301 -0.00157 -0.00318 -0.00015 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY -0.00009 -0.00009 0.00000 0.00011 -0.00010 81 3PZ -0.00006 -0.00013 0.00009 0.00011 -0.00009 82 4S -0.00219 -0.00286 0.00137 0.00262 0.00067 83 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PY 0.00036 0.00042 -0.00002 -0.00038 -0.00016 85 4PZ 0.00024 0.00060 -0.00041 -0.00041 -0.00048 86 5D 0 0.00000 -0.00003 0.00004 0.00002 0.00013 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 -0.00003 -0.00004 0.00001 0.00003 0.00015 89 5D+2 0.00001 0.00000 0.00001 -0.00001 -0.00004 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S -0.56622 0.41936 0.63451 -0.30640 0.00000 92 2S -0.00721 0.00534 0.00809 -0.00391 -0.00004 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00003 0.00002 0.00002 -0.00002 -0.00003 95 2PZ -0.00003 0.00003 0.00004 -0.00001 -0.00003 96 3S 0.00303 -0.00223 -0.00321 0.00151 -0.00015 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00011 -0.00006 -0.00007 0.00009 0.00010 99 3PZ 0.00010 -0.00011 -0.00014 0.00003 0.00009 100 4S -0.00293 0.00210 0.00270 -0.00120 0.00067 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY -0.00047 0.00030 0.00025 -0.00028 0.00016 103 4PZ -0.00040 0.00051 0.00057 -0.00007 0.00048 104 5D 0 -0.00001 0.00003 0.00004 0.00001 0.00013 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 -0.00004 0.00003 0.00003 -0.00002 0.00015 107 5D+2 0.00001 0.00000 0.00000 0.00002 -0.00004 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 -0.00003 -0.00001 -0.00008 110 2S 0.00000 0.00000 0.00023 0.00008 0.00023 111 3PX 0.00000 0.00000 0.00008 0.00003 -0.00007 112 3PY -0.00002 0.00016 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00003 -0.00009 0.00000 114 4PX 0.00000 0.00000 -0.00009 -0.00003 0.00044 115 4PY 0.00012 -0.00078 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 -0.00012 0.00036 0.00000 117 8 Br 1S 0.00000 0.00000 -0.00003 -0.00001 -0.00008 118 2S 0.00000 0.00000 0.00023 0.00008 0.00023 119 3PX 0.00000 0.00000 -0.00008 -0.00003 0.00007 120 3PY -0.00002 0.00016 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00003 -0.00009 0.00000 122 4PX 0.00000 0.00000 0.00009 0.00003 -0.00044 123 4PY 0.00012 -0.00078 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 -0.00012 0.00036 0.00000 6 7 8 9 10 (B2)--O (B2)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 1 1 Al 1S 0.70514 0.00000 0.00001 -0.00001 -0.00001 2 2S 0.00776 -0.00001 0.00023 0.00016 0.00006 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00002 0.00000 -0.00005 -0.00002 -0.00001 5 2PZ 0.00000 -0.00012 0.00000 -0.00004 0.00010 6 3S -0.00275 -0.00005 0.00125 0.00036 0.00015 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00038 0.00005 -0.00116 0.00133 0.00055 9 3PZ 0.00000 -0.00110 -0.00004 -0.00043 0.00103 10 4S -0.00018 0.00069 -0.01775 0.00694 0.00288 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00004 -0.00009 0.00244 0.00235 0.00097 13 4PZ 0.00000 -0.00954 -0.00037 -0.00195 0.00470 14 5D 0 -0.00028 0.00000 0.00002 0.00010 0.00004 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.00009 0.00000 0.00004 -0.00011 17 5D+2 0.00007 -0.00001 0.00019 -0.00011 -0.00004 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.14828 0.13713 -0.18672 0.07709 20 2S -0.00005 0.53357 -0.49342 0.67170 -0.27728 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00002 -0.00093 0.00089 -0.00123 0.00046 23 2PZ -0.00003 0.00166 -0.00151 0.00207 -0.00088 24 3S -0.00028 0.02250 -0.02066 0.02727 -0.01108 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.00006 -0.00066 0.00048 -0.00050 0.00049 27 3PZ 0.00008 0.00063 -0.00076 0.00094 -0.00021 28 4S 0.00098 -0.01537 0.01374 -0.01609 0.00612 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY -0.00029 0.00233 -0.00181 0.00140 -0.00144 31 4PZ 0.00058 -0.00182 0.00293 -0.00308 0.00017 32 5D 0 0.00014 0.00008 0.00006 -0.00007 -0.00011 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00016 0.00004 -0.00004 0.00000 0.00000 35 5D+2 -0.00005 0.00003 0.00002 -0.00001 -0.00006 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 -0.13712 -0.14829 -0.07708 -0.18672 38 2S 0.00005 0.49340 0.53358 0.27733 0.67168 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00002 0.00086 0.00095 0.00054 0.00119 41 2PZ -0.00003 -0.00154 -0.00164 -0.00084 -0.00209 42 3S 0.00028 0.02082 0.02236 0.01138 0.02715 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.00006 0.00062 0.00053 0.00001 0.00070 45 3PZ 0.00008 -0.00057 -0.00080 -0.00051 -0.00081 46 4S -0.00098 -0.01426 -0.01490 -0.00702 -0.01572 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY -0.00029 -0.00218 -0.00198 0.00003 -0.00201 49 4PZ 0.00058 0.00159 0.00306 0.00205 0.00230 50 5D 0 -0.00014 0.00009 -0.00005 -0.00013 0.00003 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00016 0.00004 0.00004 0.00000 0.00000 53 5D+2 0.00005 0.00003 -0.00002 -0.00005 0.00003 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S -0.70514 0.00000 -0.00001 -0.00001 -0.00001 56 2S -0.00776 0.00001 -0.00023 0.00016 0.00006 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00002 0.00000 -0.00005 0.00002 0.00001 59 2PZ 0.00000 0.00012 0.00000 -0.00004 0.00010 60 3S 0.00275 0.00005 -0.00125 0.00036 0.00015 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00038 0.00005 -0.00116 -0.00133 -0.00055 63 3PZ 0.00000 0.00110 0.00004 -0.00043 0.00103 64 4S 0.00018 -0.00069 0.01775 0.00694 0.00288 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY -0.00004 -0.00009 0.00244 -0.00235 -0.00097 67 4PZ 0.00000 0.00954 0.00037 -0.00195 0.00470 68 5D 0 0.00028 0.00000 -0.00002 0.00010 0.00004 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 -0.00009 0.00000 -0.00004 0.00011 71 5D+2 -0.00007 0.00001 -0.00019 -0.00011 -0.00004 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.13712 0.14829 -0.07708 -0.18672 74 2S -0.00005 -0.49340 -0.53358 0.27733 0.67168 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00002 0.00086 0.00095 -0.00054 -0.00119 77 2PZ 0.00003 0.00154 0.00164 -0.00084 -0.00209 78 3S -0.00028 -0.02082 -0.02236 0.01138 0.02715 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY -0.00006 0.00062 0.00053 -0.00001 -0.00070 81 3PZ -0.00008 0.00057 0.00080 -0.00051 -0.00081 82 4S 0.00098 0.01426 0.01490 -0.00702 -0.01572 83 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PY -0.00029 -0.00218 -0.00198 -0.00003 0.00201 85 4PZ -0.00058 -0.00159 -0.00306 0.00205 0.00230 86 5D 0 0.00014 -0.00009 0.00005 -0.00013 0.00003 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00016 0.00004 0.00004 0.00000 0.00000 89 5D+2 -0.00005 -0.00003 0.00002 -0.00005 0.00003 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.14828 -0.13713 -0.18672 0.07709 92 2S 0.00005 -0.53357 0.49342 0.67170 -0.27728 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00002 -0.00093 0.00089 0.00123 -0.00046 95 2PZ 0.00003 -0.00166 0.00151 0.00207 -0.00088 96 3S 0.00028 -0.02250 0.02066 0.02727 -0.01108 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00006 -0.00066 0.00048 0.00050 -0.00049 99 3PZ -0.00008 -0.00063 0.00076 0.00094 -0.00021 100 4S -0.00098 0.01537 -0.01374 -0.01609 0.00612 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY -0.00029 0.00233 -0.00181 -0.00140 0.00144 103 4PZ -0.00058 0.00182 -0.00293 -0.00308 0.00017 104 5D 0 -0.00014 -0.00008 -0.00006 -0.00007 -0.00011 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 -0.00016 0.00004 -0.00004 0.00000 0.00000 107 5D+2 0.00005 -0.00003 -0.00002 -0.00001 -0.00006 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 110 2S 0.00000 0.00000 0.00000 -0.00103 -0.00043 111 3PX 0.00000 0.00000 0.00000 -0.00041 -0.00017 112 3PY -0.00007 0.00003 -0.00079 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00043 114 4PX 0.00000 0.00000 0.00000 0.00049 0.00020 115 4PY 0.00051 -0.00016 0.00410 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00078 -0.00187 117 8 Br 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 118 2S 0.00000 0.00000 0.00000 -0.00103 -0.00043 119 3PX 0.00000 0.00000 0.00000 0.00041 0.00017 120 3PY -0.00007 0.00003 -0.00079 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00043 122 4PX 0.00000 0.00000 0.00000 -0.00049 -0.00020 123 4PY 0.00051 -0.00016 0.00410 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00078 -0.00187 11 12 13 14 15 (A1)--O (B2)--O (B2)--O (A1)--O (A2)--O Eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 1 1 Al 1S 0.00000 0.00000 -0.00005 0.00005 0.00000 2 2S 0.00002 0.00002 0.00041 -0.00054 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 4 2PY 0.00000 0.00001 0.00015 -0.00011 0.00000 5 2PZ -0.00033 -0.00031 0.00001 -0.00001 0.00000 6 3S 0.00001 -0.00002 -0.00036 -0.00023 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00001 -0.00030 0.00011 0.00000 9 3PZ 0.00123 0.00110 -0.00005 0.00004 0.00000 10 4S 0.00006 0.00022 0.00505 -0.00168 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00419 12 4PY -0.00001 -0.00009 -0.00199 0.00017 0.00000 13 4PZ 0.00034 0.00015 -0.00001 0.00001 0.00000 14 5D 0 -0.00004 -0.00006 -0.00135 0.00131 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00176 0.00182 -0.00008 0.00006 0.00000 17 5D+2 0.00002 0.00001 0.00030 -0.00047 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00027 19 2 Cl 1S 0.00062 0.00062 0.00057 -0.00058 0.00000 20 2S -0.00227 -0.00228 -0.00205 0.00207 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.50822 22 2PY -0.25727 -0.25909 -0.24000 0.24166 0.00000 23 2PZ 0.44290 0.44614 0.40844 -0.41211 0.00000 24 3S 0.00045 0.00047 0.00071 -0.00060 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.01515 26 3PY -0.00784 -0.00788 -0.00745 0.00743 0.00000 27 3PZ 0.01369 0.01376 0.01231 -0.01243 0.00000 28 4S 0.00036 0.00022 -0.00119 0.00079 0.00000 29 4PX 0.00000 0.00000 0.00000 0.00000 -0.00542 30 4PY 0.00200 0.00203 0.00264 -0.00231 0.00000 31 4PZ -0.00370 -0.00371 -0.00355 0.00356 0.00000 32 5D 0 0.00034 0.00035 0.00020 -0.00019 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00005 34 5D-1 -0.00036 -0.00036 -0.00026 0.00027 0.00000 35 5D+2 -0.00007 -0.00007 -0.00010 0.00011 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00004 37 3 Cl 1S -0.00057 0.00057 -0.00063 -0.00062 0.00000 38 2S 0.00212 -0.00210 0.00223 0.00223 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 -0.48224 40 2PY -0.23965 0.23755 -0.26102 -0.25882 0.00000 41 2PZ 0.41322 -0.40982 0.44506 0.44206 0.00000 42 3S -0.00041 0.00041 -0.00075 -0.00063 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.01440 44 3PY -0.00730 0.00721 -0.00809 -0.00795 0.00000 45 3PZ 0.01279 -0.01267 0.01344 0.01336 0.00000 46 4S -0.00041 0.00032 0.00117 0.00077 0.00000 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00521 48 4PY 0.00183 -0.00180 0.00281 0.00244 0.00000 49 4PZ -0.00344 0.00340 -0.00385 -0.00381 0.00000 50 5D 0 -0.00033 0.00033 -0.00023 -0.00021 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00005 52 5D-1 0.00034 -0.00034 0.00029 0.00029 0.00000 53 5D+2 0.00007 -0.00006 0.00011 0.00011 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00003 55 4 Al 1S 0.00000 0.00000 0.00005 0.00005 0.00000 56 2S 0.00002 -0.00002 -0.00041 -0.00054 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 58 2PY 0.00000 0.00001 0.00015 0.00011 0.00000 59 2PZ -0.00033 0.00031 -0.00001 -0.00001 0.00000 60 3S 0.00001 0.00002 0.00036 -0.00023 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00001 -0.00030 -0.00011 0.00000 63 3PZ 0.00123 -0.00110 0.00005 0.00004 0.00000 64 4S 0.00006 -0.00022 -0.00505 -0.00168 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 -0.00419 66 4PY 0.00001 -0.00009 -0.00199 -0.00017 0.00000 67 4PZ 0.00034 -0.00015 0.00001 0.00001 0.00000 68 5D 0 -0.00004 0.00006 0.00135 0.00131 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 -0.00176 0.00182 -0.00008 -0.00006 0.00000 71 5D+2 0.00002 -0.00001 -0.00030 -0.00047 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00027 73 5 Cl 1S -0.00057 -0.00057 0.00063 -0.00062 0.00000 74 2S 0.00212 0.00210 -0.00223 0.00223 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.48224 76 2PY 0.23965 0.23755 -0.26102 0.25882 0.00000 77 2PZ 0.41322 0.40982 -0.44506 0.44206 0.00000 78 3S -0.00041 -0.00041 0.00075 -0.00063 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.01440 80 3PY 0.00730 0.00721 -0.00809 0.00795 0.00000 81 3PZ 0.01279 0.01267 -0.01344 0.01336 0.00000 82 4S -0.00041 -0.00032 -0.00117 0.00077 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 -0.00521 84 4PY -0.00183 -0.00180 0.00281 -0.00244 0.00000 85 4PZ -0.00344 -0.00340 0.00385 -0.00381 0.00000 86 5D 0 -0.00033 -0.00033 0.00023 -0.00021 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00005 88 5D-1 -0.00034 -0.00034 0.00029 -0.00029 0.00000 89 5D+2 0.00007 0.00006 -0.00011 0.00011 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00003 91 6 Cl 1S 0.00062 -0.00062 -0.00057 -0.00058 0.00000 92 2S -0.00227 0.00228 0.00205 0.00207 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 -0.50822 94 2PY 0.25727 -0.25909 -0.24000 -0.24166 0.00000 95 2PZ 0.44290 -0.44614 -0.40844 -0.41211 0.00000 96 3S 0.00045 -0.00047 -0.00071 -0.00060 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 -0.01515 98 3PY 0.00784 -0.00788 -0.00745 -0.00743 0.00000 99 3PZ 0.01369 -0.01376 -0.01231 -0.01243 0.00000 100 4S 0.00036 -0.00022 0.00119 0.00079 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00542 102 4PY -0.00200 0.00203 0.00264 0.00231 0.00000 103 4PZ -0.00370 0.00371 0.00355 0.00356 0.00000 104 5D 0 0.00034 -0.00035 -0.00020 -0.00019 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00005 106 5D-1 0.00036 -0.00036 -0.00026 -0.00027 0.00000 107 5D+2 -0.00007 0.00007 0.00010 0.00011 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00004 109 7 Br 1S 0.00000 0.00000 0.00000 0.00005 0.00000 110 2S -0.00003 0.00000 0.00000 0.00073 0.00000 111 3PX -0.00001 0.00000 0.00000 0.00026 0.00000 112 3PY 0.00000 0.00000 -0.00009 0.00000 -0.00026 113 3PZ 0.00038 0.00000 0.00000 0.00001 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00004 0.00000 115 4PY 0.00000 -0.00004 -0.00087 0.00000 0.00159 116 4PZ -0.00088 0.00000 0.00000 -0.00003 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00005 0.00000 118 2S -0.00003 0.00000 0.00000 0.00073 0.00000 119 3PX 0.00001 0.00000 0.00000 -0.00026 0.00000 120 3PY 0.00000 0.00000 -0.00009 0.00000 0.00026 121 3PZ 0.00038 0.00000 0.00000 0.00001 0.00000 122 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000 123 4PY 0.00000 -0.00004 -0.00087 0.00000 -0.00159 124 4PZ -0.00088 0.00000 0.00000 -0.00003 0.00000 16 17 18 19 20 (B1)--O (B1)--O (A2)--O (B2)--O (A1)--O Eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 1 1 Al 1S 0.00000 0.00000 0.00000 0.00003 0.00001 2 2S 0.00000 0.00000 0.00000 0.00047 0.00001 3 2PX 0.00010 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00006 0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00314 0.00060 7 3PX -0.00052 -0.00002 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00058 -0.00075 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00007 10 4S 0.00000 0.00000 0.00000 -0.01258 0.00060 11 4PX 0.00278 0.00011 -0.00011 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01111 0.00349 13 4PZ 0.00000 0.00000 0.00000 0.00007 0.00058 14 5D 0 0.00000 0.00000 0.00000 0.00013 0.00012 15 5D+1 0.00000 -0.00012 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00001 0.00008 17 5D+2 0.00000 0.00000 0.00000 0.00017 -0.00029 18 5D-2 0.00015 0.00001 0.00001 0.00000 0.00000 19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00002 21 2PX 0.51412 -0.47603 0.48232 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.43824 0.51753 23 2PZ 0.00000 0.00000 0.00000 0.25739 0.30286 24 3S 0.00000 0.00000 0.00000 -0.00010 0.00016 25 3PX 0.01524 -0.01383 0.01396 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.01335 0.01538 27 3PZ 0.00000 0.00000 0.00000 0.00759 0.00888 28 4S 0.00000 0.00000 0.00000 0.00018 -0.00077 29 4PX -0.00513 0.00384 -0.00382 0.00000 0.00000 30 4PY 0.00000 0.00000 0.00000 -0.00587 -0.00522 31 4PZ 0.00000 0.00000 0.00000 -0.00255 -0.00293 32 5D 0 0.00000 0.00000 0.00000 0.00003 0.00010 33 5D+1 0.00008 -0.00012 0.00012 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00005 35 5D+2 0.00000 0.00000 0.00000 0.00003 0.00004 36 5D-2 -0.00004 0.00007 -0.00007 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00001 38 2S 0.00000 0.00000 0.00000 0.00000 0.00003 39 2PX 0.47598 0.51417 0.50830 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.41577 -0.31242 41 2PZ 0.00000 0.00000 0.00000 0.24413 -0.18361 42 3S 0.00000 0.00000 0.00000 0.00008 0.00043 43 3PX 0.01414 0.01496 0.01474 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.01270 -0.00934 45 3PZ 0.00000 0.00000 0.00000 0.00720 -0.00532 46 4S 0.00000 0.00000 0.00000 -0.00009 -0.00167 47 4PX -0.00482 -0.00422 -0.00410 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 -0.00566 0.00321 49 4PZ 0.00000 0.00000 0.00000 -0.00244 0.00193 50 5D 0 0.00000 0.00000 0.00000 -0.00002 0.00005 51 5D+1 -0.00007 -0.00013 -0.00012 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00001 0.00004 53 5D+2 0.00000 0.00000 0.00000 -0.00002 0.00002 54 5D-2 0.00003 0.00008 0.00008 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 -0.00003 0.00001 56 2S 0.00000 0.00000 0.00000 -0.00047 0.00001 57 2PX 0.00010 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00006 -0.00013 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 -0.00314 0.00060 61 3PX -0.00052 -0.00002 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 -0.00058 0.00075 63 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00007 64 4S 0.00000 0.00000 0.00000 0.01258 0.00060 65 4PX 0.00278 0.00011 0.00011 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.01111 -0.00349 67 4PZ 0.00000 0.00000 0.00000 -0.00007 0.00058 68 5D 0 0.00000 0.00000 0.00000 -0.00013 0.00012 69 5D+1 0.00000 -0.00012 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00001 -0.00008 71 5D+2 0.00000 0.00000 0.00000 -0.00017 -0.00029 72 5D-2 -0.00015 -0.00001 0.00001 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00001 74 2S 0.00000 0.00000 0.00000 0.00000 0.00003 75 2PX 0.47598 0.51417 -0.50830 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.41577 0.31242 77 2PZ 0.00000 0.00000 0.00000 -0.24413 -0.18361 78 3S 0.00000 0.00000 0.00000 -0.00008 0.00043 79 3PX 0.01414 0.01496 -0.01474 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.01270 0.00934 81 3PZ 0.00000 0.00000 0.00000 -0.00720 -0.00532 82 4S 0.00000 0.00000 0.00000 0.00009 -0.00167 83 4PX -0.00482 -0.00422 0.00410 0.00000 0.00000 84 4PY 0.00000 0.00000 0.00000 -0.00566 -0.00321 85 4PZ 0.00000 0.00000 0.00000 0.00244 0.00193 86 5D 0 0.00000 0.00000 0.00000 0.00002 0.00005 87 5D+1 -0.00007 -0.00013 0.00012 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00001 -0.00004 89 5D+2 0.00000 0.00000 0.00000 0.00002 0.00002 90 5D-2 -0.00003 -0.00008 0.00008 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00002 93 2PX 0.51412 -0.47603 -0.48232 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.43824 -0.51753 95 2PZ 0.00000 0.00000 0.00000 -0.25739 0.30286 96 3S 0.00000 0.00000 0.00000 0.00010 0.00016 97 3PX 0.01524 -0.01383 -0.01396 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.01335 -0.01538 99 3PZ 0.00000 0.00000 0.00000 -0.00759 0.00888 100 4S 0.00000 0.00000 0.00000 -0.00018 -0.00077 101 4PX -0.00513 0.00384 0.00382 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.00587 0.00522 103 4PZ 0.00000 0.00000 0.00000 0.00255 -0.00293 104 5D 0 0.00000 0.00000 0.00000 -0.00003 0.00010 105 5D+1 0.00008 -0.00012 -0.00012 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00005 107 5D+2 0.00000 0.00000 0.00000 -0.00003 0.00004 108 5D-2 0.00004 -0.00007 -0.00007 0.00000 0.00000 109 7 Br 1S 0.00004 0.00000 0.00000 0.00000 0.00004 110 2S 0.00128 0.00005 0.00000 0.00000 0.00134 111 3PX 0.00046 0.00002 0.00000 0.00000 0.00012 112 3PY 0.00000 0.00000 0.00001 -0.00034 0.00000 113 3PZ -0.00002 0.00042 0.00000 0.00000 0.00001 114 4PX -0.00094 -0.00004 0.00000 0.00000 0.00028 115 4PY 0.00000 0.00000 -0.00004 0.00259 0.00000 116 4PZ 0.00003 -0.00083 0.00000 0.00000 -0.00013 117 8 Br 1S -0.00004 0.00000 0.00000 0.00000 0.00004 118 2S -0.00128 -0.00005 0.00000 0.00000 0.00134 119 3PX 0.00046 0.00002 0.00000 0.00000 -0.00012 120 3PY 0.00000 0.00000 -0.00001 -0.00034 0.00000 121 3PZ 0.00002 -0.00042 0.00000 0.00000 0.00001 122 4PX -0.00094 -0.00004 0.00000 0.00000 -0.00028 123 4PY 0.00000 0.00000 0.00004 0.00259 0.00000 124 4PZ -0.00003 0.00083 0.00000 0.00000 -0.00013 21 22 23 24 25 (A1)--O (B2)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 1 1 Al 1S 0.00000 0.00000 -0.18553 -0.18554 0.00000 2 2S 0.00000 0.00001 0.72600 0.72603 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.70182 4 2PY -0.00003 0.00000 -0.00340 -0.00347 0.00000 5 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 6 3S -0.00015 0.00008 0.01987 0.01967 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02211 8 3PY 0.00018 -0.00001 -0.00028 0.00059 0.00000 9 3PZ 0.00027 -0.00030 0.00000 0.00000 0.00000 10 4S -0.00015 -0.00033 -0.00417 -0.00599 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00610 12 4PY -0.00086 0.00029 0.00094 0.00266 0.00000 13 4PZ 0.00234 -0.00254 0.00000 0.00000 0.00000 14 5D 0 -0.00003 0.00000 0.00060 0.00072 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00034 -0.00023 0.00000 0.00000 0.00000 17 5D+2 0.00007 0.00000 -0.00054 -0.00028 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00178 19 2 Cl 1S -0.00002 0.00002 0.00004 0.00005 0.00000 20 2S -0.00003 0.00002 -0.00007 -0.00006 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 22 2PY 0.31365 -0.41711 0.00004 0.00005 0.00000 23 2PZ 0.18150 -0.24199 -0.00014 -0.00015 0.00000 24 3S -0.00063 0.00048 0.00049 0.00081 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 26 3PY 0.00920 -0.01219 0.00018 0.00010 0.00000 27 3PZ 0.00546 -0.00720 0.00005 0.00010 0.00000 28 4S 0.00213 -0.00174 -0.00195 -0.00258 0.00000 29 4PX 0.00000 0.00000 0.00000 0.00000 -0.00006 30 4PY -0.00304 0.00385 0.00055 0.00060 0.00000 31 4PZ -0.00144 0.00202 -0.00185 -0.00214 0.00000 32 5D 0 0.00008 -0.00009 -0.00015 -0.00017 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 34 5D-1 0.00000 -0.00002 0.00017 0.00017 0.00000 35 5D+2 0.00003 -0.00005 0.00005 0.00006 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00005 37 3 Cl 1S 0.00002 0.00002 0.00004 -0.00005 0.00000 38 2S 0.00001 0.00002 -0.00007 0.00006 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 40 2PY 0.51844 0.43971 -0.00004 0.00005 0.00000 41 2PZ 0.30131 0.25503 0.00014 -0.00015 0.00000 42 3S 0.00049 0.00049 0.00049 -0.00081 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 44 3PY 0.01530 0.01288 -0.00018 0.00010 0.00000 45 3PZ 0.00896 0.00758 -0.00005 0.00010 0.00000 46 4S -0.00153 -0.00174 -0.00195 0.00258 0.00000 47 4PX 0.00000 0.00000 0.00000 0.00000 -0.00006 48 4PY -0.00512 -0.00416 -0.00054 0.00060 0.00000 49 4PZ -0.00263 -0.00215 0.00185 -0.00214 0.00000 50 5D 0 -0.00012 -0.00009 -0.00015 0.00017 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00008 52 5D-1 -0.00002 -0.00002 0.00017 -0.00017 0.00000 53 5D+2 -0.00005 -0.00005 0.00005 -0.00006 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00005 55 4 Al 1S 0.00000 0.00000 -0.18553 0.18554 0.00000 56 2S 0.00000 -0.00001 0.72600 -0.72603 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.70182 58 2PY 0.00003 0.00000 0.00340 -0.00347 0.00000 59 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 60 3S -0.00015 -0.00008 0.01987 -0.01967 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.02211 62 3PY -0.00018 -0.00001 0.00028 0.00059 0.00000 63 3PZ 0.00027 0.00030 0.00000 0.00000 0.00000 64 4S -0.00015 0.00033 -0.00417 0.00599 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 -0.00610 66 4PY 0.00086 0.00029 -0.00094 0.00266 0.00000 67 4PZ 0.00234 0.00254 0.00000 0.00000 0.00000 68 5D 0 -0.00003 0.00000 0.00060 -0.00072 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 -0.00034 -0.00023 0.00000 0.00000 0.00000 71 5D+2 0.00007 0.00000 -0.00054 0.00028 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00178 73 5 Cl 1S 0.00002 -0.00002 0.00004 0.00005 0.00000 74 2S 0.00001 -0.00002 -0.00007 -0.00006 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 76 2PY -0.51844 0.43971 0.00004 0.00005 0.00000 77 2PZ 0.30131 -0.25503 0.00014 0.00015 0.00000 78 3S 0.00049 -0.00049 0.00049 0.00081 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 80 3PY -0.01530 0.01288 0.00018 0.00010 0.00000 81 3PZ 0.00896 -0.00758 -0.00005 -0.00010 0.00000 82 4S -0.00153 0.00174 -0.00195 -0.00258 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 -0.00006 84 4PY 0.00512 -0.00416 0.00054 0.00060 0.00000 85 4PZ -0.00263 0.00215 0.00185 0.00214 0.00000 86 5D 0 -0.00012 0.00009 -0.00015 -0.00017 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00008 88 5D-1 0.00002 -0.00002 -0.00017 -0.00017 0.00000 89 5D+2 -0.00005 0.00005 0.00005 0.00006 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00005 91 6 Cl 1S -0.00002 -0.00002 0.00004 -0.00005 0.00000 92 2S -0.00003 -0.00002 -0.00007 0.00006 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 94 2PY -0.31365 -0.41711 -0.00004 0.00005 0.00000 95 2PZ 0.18150 0.24199 -0.00014 0.00015 0.00000 96 3S -0.00063 -0.00048 0.00049 -0.00081 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 98 3PY -0.00920 -0.01219 -0.00018 0.00010 0.00000 99 3PZ 0.00546 0.00720 0.00005 -0.00010 0.00000 100 4S 0.00213 0.00174 -0.00195 0.00258 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 -0.00006 102 4PY 0.00304 0.00385 -0.00055 0.00060 0.00000 103 4PZ -0.00144 -0.00202 -0.00185 0.00214 0.00000 104 5D 0 0.00008 0.00009 -0.00015 0.00017 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 106 5D-1 0.00000 -0.00002 -0.00017 0.00017 0.00000 107 5D+2 0.00003 0.00005 0.00005 -0.00006 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00005 109 7 Br 1S -0.00001 0.00000 -0.00008 0.00000 0.00004 110 2S -0.00033 0.00000 -0.00042 0.00000 0.00055 111 3PX -0.00003 0.00000 0.00023 0.00000 -0.00022 112 3PY 0.00000 -0.00001 0.00000 -0.00011 0.00000 113 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 114 4PX -0.00007 0.00000 -0.00197 0.00000 0.00293 115 4PY 0.00000 0.00007 0.00000 -0.00086 0.00000 116 4PZ -0.00052 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S -0.00001 0.00000 -0.00008 0.00000 -0.00004 118 2S -0.00033 0.00000 -0.00042 0.00000 -0.00055 119 3PX 0.00003 0.00000 -0.00023 0.00000 -0.00022 120 3PY 0.00000 -0.00001 0.00000 -0.00011 0.00000 121 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00007 0.00000 0.00197 0.00000 0.00293 123 4PY 0.00000 0.00007 0.00000 -0.00086 0.00000 124 4PZ -0.00052 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (A2)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 1 1 Al 1S 0.00000 -0.00092 -0.00093 0.00000 0.00000 2 2S 0.00000 0.00375 0.00366 0.00000 0.00000 3 2PX 0.70185 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.70150 0.70151 -0.00011 -0.00012 5 2PZ 0.00000 0.00011 0.00012 0.70136 0.70140 6 3S 0.00000 0.00017 -0.00081 0.00000 0.00000 7 3PX 0.02167 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.02328 0.02453 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.02520 0.02485 10 4S 0.00000 0.00486 0.00170 0.00000 0.00000 11 4PX -0.00464 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00722 -0.00628 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00592 -0.00333 14 5D 0 0.00000 0.00202 0.00196 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00151 0.00158 17 5D+2 0.00000 0.00042 0.00009 0.00000 0.00000 18 5D-2 -0.00148 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 0.00010 0.00011 -0.00018 -0.00018 20 2S 0.00000 -0.00042 -0.00042 0.00079 0.00077 21 2PX -0.00009 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00014 0.00022 -0.00046 -0.00044 23 2PZ 0.00000 -0.00043 -0.00043 0.00071 0.00070 24 3S 0.00000 0.00058 0.00100 -0.00102 -0.00124 25 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.00018 -0.00058 0.00069 0.00056 27 3PZ 0.00000 0.00052 0.00054 -0.00099 -0.00094 28 4S 0.00000 -0.00195 -0.00242 0.00251 0.00364 29 4PX -0.00060 0.00000 0.00000 0.00000 0.00000 30 4PY 0.00000 0.00072 0.00149 -0.00219 -0.00204 31 4PZ 0.00000 -0.00195 -0.00204 0.00296 0.00290 32 5D 0 0.00000 0.00014 0.00013 -0.00044 -0.00045 33 5D+1 -0.00011 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 -0.00025 -0.00026 0.00040 0.00042 35 5D+2 0.00000 -0.00010 -0.00008 0.00009 0.00010 36 5D-2 0.00007 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 -0.00010 0.00011 -0.00018 0.00018 38 2S 0.00000 0.00042 -0.00042 0.00079 -0.00077 39 2PX 0.00009 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00014 -0.00022 0.00046 -0.00044 41 2PZ 0.00000 -0.00043 0.00043 -0.00071 0.00070 42 3S 0.00000 -0.00058 0.00101 -0.00102 0.00124 43 3PX -0.00009 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.00018 0.00058 -0.00069 0.00056 45 3PZ 0.00000 0.00052 -0.00054 0.00099 -0.00094 46 4S 0.00000 0.00195 -0.00242 0.00251 -0.00364 47 4PX 0.00060 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00072 -0.00149 0.00219 -0.00204 49 4PZ 0.00000 -0.00195 0.00204 -0.00296 0.00290 50 5D 0 0.00000 -0.00014 0.00013 -0.00044 0.00046 51 5D+1 -0.00011 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00025 -0.00026 0.00040 -0.00042 53 5D+2 0.00000 0.00010 -0.00008 0.00009 -0.00010 54 5D-2 0.00007 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00092 -0.00093 0.00000 0.00000 56 2S 0.00000 -0.00375 0.00366 0.00000 0.00000 57 2PX -0.70185 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.70150 -0.70151 -0.00011 0.00012 59 2PZ 0.00000 -0.00011 0.00012 -0.70136 0.70140 60 3S 0.00000 -0.00017 -0.00081 0.00000 0.00000 61 3PX -0.02167 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.02328 -0.02453 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 -0.02520 0.02485 64 4S 0.00000 -0.00486 0.00170 0.00000 0.00000 65 4PX 0.00464 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 -0.00722 0.00628 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00592 -0.00333 68 5D 0 0.00000 -0.00202 0.00196 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00151 -0.00158 71 5D+2 0.00000 -0.00042 0.00009 0.00000 0.00000 72 5D-2 -0.00148 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00010 0.00011 0.00018 0.00018 74 2S 0.00000 -0.00042 -0.00042 -0.00079 -0.00077 75 2PX -0.00009 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00014 0.00022 0.00046 0.00044 77 2PZ 0.00000 0.00043 0.00043 0.00071 0.00070 78 3S 0.00000 0.00058 0.00101 0.00102 0.00124 79 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00018 -0.00058 -0.00069 -0.00056 81 3PZ 0.00000 -0.00052 -0.00054 -0.00099 -0.00094 82 4S 0.00000 -0.00195 -0.00242 -0.00251 -0.00364 83 4PX -0.00060 0.00000 0.00000 0.00000 0.00000 84 4PY 0.00000 0.00072 0.00149 0.00219 0.00204 85 4PZ 0.00000 0.00195 0.00204 0.00296 0.00290 86 5D 0 0.00000 0.00014 0.00013 0.00044 0.00046 87 5D+1 0.00011 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00025 0.00026 0.00040 0.00042 89 5D+2 0.00000 -0.00010 -0.00008 -0.00009 -0.00010 90 5D-2 0.00007 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 -0.00010 0.00011 0.00018 -0.00018 92 2S 0.00000 0.00042 -0.00042 -0.00079 0.00077 93 2PX 0.00009 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00014 -0.00022 -0.00046 0.00044 95 2PZ 0.00000 0.00043 -0.00043 -0.00071 0.00070 96 3S 0.00000 -0.00058 0.00100 0.00102 -0.00124 97 3PX -0.00009 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00018 0.00058 0.00069 -0.00056 99 3PZ 0.00000 -0.00052 0.00054 0.00099 -0.00094 100 4S 0.00000 0.00195 -0.00242 -0.00251 0.00364 101 4PX 0.00060 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00072 -0.00149 -0.00219 0.00204 103 4PZ 0.00000 0.00195 -0.00204 -0.00296 0.00290 104 5D 0 0.00000 -0.00014 0.00013 0.00044 -0.00045 105 5D+1 0.00011 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 -0.00025 0.00026 0.00040 -0.00042 107 5D+2 0.00000 0.00010 -0.00008 -0.00009 0.00010 108 5D-2 0.00007 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00003 0.00000 0.00000 110 2S 0.00000 0.00000 0.00039 0.00000 0.00000 111 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 112 3PY -0.00006 0.00069 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00032 114 4PX 0.00000 0.00000 0.00316 0.00000 0.00000 115 4PY 0.00277 0.00017 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00141 117 8 Br 1S 0.00000 0.00000 0.00003 0.00000 0.00000 118 2S 0.00000 0.00000 0.00039 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00024 0.00000 0.00000 120 3PY 0.00006 0.00069 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00032 122 4PX 0.00000 0.00000 -0.00316 0.00000 0.00000 123 4PY -0.00277 0.00017 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00141 31 32 33 34 35 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83135 -0.83025 1 1 Al 1S 0.01408 0.01176 0.00000 0.00000 -0.00224 2 2S -0.06649 -0.05496 -0.00001 0.00000 0.01099 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00584 -0.02217 -0.00003 -0.00001 0.03731 5 2PZ 0.00000 0.00000 0.04394 0.04382 0.00003 6 3S 0.13076 0.11356 0.00001 -0.00001 -0.02017 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.01423 0.03762 0.00006 0.00001 -0.07033 9 3PZ 0.00000 0.00000 -0.08333 -0.08346 -0.00006 10 4S -0.01404 -0.02513 0.00000 0.00000 0.00091 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00433 0.00068 -0.00001 0.00000 0.01528 13 4PZ 0.00000 0.00000 0.00796 0.01522 0.00000 14 5D 0 0.00425 0.02197 0.00001 -0.00001 -0.02739 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.00001 -0.02630 -0.02640 -0.00001 17 5D+2 -0.00686 -0.00601 -0.00001 0.00000 0.00278 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.02688 0.04079 0.04192 0.04190 -0.03088 20 2S -0.12164 -0.18423 -0.18894 -0.18902 0.13900 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00692 0.00782 0.00735 0.00734 -0.00405 23 2PZ -0.01115 -0.01447 -0.01140 -0.01140 0.00908 24 3S 0.23721 0.36189 0.37385 0.37308 -0.27617 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.01598 -0.01825 -0.01702 -0.01711 0.01000 27 3PZ 0.02647 0.03406 0.02652 0.02654 -0.02113 28 4S 0.09823 0.14784 0.14469 0.14840 -0.10761 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY -0.00451 -0.00340 0.00061 0.00058 -0.00287 31 4PZ 0.00328 0.00247 -0.00197 -0.00180 0.00037 32 5D 0 0.00403 0.00545 0.00387 0.00386 -0.00364 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00524 -0.00612 -0.00530 -0.00530 0.00328 35 5D+2 -0.00153 -0.00161 -0.00144 -0.00143 0.00071 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.02688 -0.04079 -0.04188 0.04191 -0.03093 38 2S -0.12164 0.18421 0.18877 -0.18905 0.13923 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00691 0.00781 0.00734 -0.00734 0.00406 41 2PZ 0.01115 -0.01447 -0.01139 0.01141 -0.00910 42 3S 0.23721 -0.36185 -0.37352 0.37313 -0.27662 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.01597 -0.01824 -0.01700 0.01710 -0.01001 45 3PZ -0.02648 0.03406 0.02650 -0.02656 0.02116 46 4S 0.09824 -0.14782 -0.14457 0.14841 -0.10778 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00451 -0.00340 0.00060 -0.00058 0.00287 49 4PZ -0.00328 0.00247 -0.00197 0.00180 -0.00037 50 5D 0 0.00404 -0.00545 -0.00387 0.00387 -0.00365 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.00523 0.00612 0.00530 -0.00530 0.00328 53 5D+2 -0.00153 0.00161 0.00144 -0.00143 0.00071 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.01408 -0.01176 0.00000 0.00000 -0.00224 56 2S -0.06649 0.05496 -0.00001 0.00000 0.01099 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00584 -0.02217 0.00003 -0.00001 -0.03731 59 2PZ 0.00000 0.00000 0.04394 -0.04382 0.00003 60 3S 0.13076 -0.11356 0.00001 0.00001 -0.02017 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.01423 0.03762 -0.00006 0.00001 0.07033 63 3PZ 0.00000 0.00000 -0.08333 0.08346 -0.00006 64 4S -0.01404 0.02513 0.00000 0.00000 0.00091 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY -0.00433 0.00068 0.00001 0.00000 -0.01528 67 4PZ 0.00000 0.00000 0.00796 -0.01522 0.00000 68 5D 0 0.00425 -0.02197 0.00001 0.00001 -0.02739 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 -0.00001 0.02630 -0.02640 0.00001 71 5D+2 -0.00686 0.00601 -0.00001 0.00000 0.00278 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.02688 0.04079 -0.04188 -0.04191 -0.03093 74 2S -0.12164 -0.18421 0.18877 0.18905 0.13923 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00691 0.00781 -0.00734 -0.00734 -0.00406 77 2PZ 0.01115 0.01447 -0.01139 -0.01141 -0.00910 78 3S 0.23721 0.36185 -0.37352 -0.37313 -0.27662 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY -0.01597 -0.01824 0.01700 0.01710 0.01001 81 3PZ -0.02648 -0.03406 0.02650 0.02656 0.02116 82 4S 0.09824 0.14782 -0.14457 -0.14841 -0.10778 83 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PY -0.00451 -0.00340 -0.00060 -0.00058 -0.00287 85 4PZ -0.00328 -0.00247 -0.00197 -0.00180 -0.00037 86 5D 0 0.00404 0.00545 -0.00387 -0.00387 -0.00365 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00523 0.00612 -0.00530 -0.00530 -0.00328 89 5D+2 -0.00153 -0.00161 0.00144 0.00143 0.00071 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.02688 -0.04079 0.04192 -0.04190 -0.03088 92 2S -0.12164 0.18423 -0.18894 0.18902 0.13900 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00692 0.00782 -0.00735 0.00734 0.00405 95 2PZ -0.01115 0.01447 -0.01140 0.01140 0.00908 96 3S 0.23721 -0.36189 0.37385 -0.37308 -0.27617 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.01598 -0.01825 0.01702 -0.01711 -0.01000 99 3PZ 0.02647 -0.03406 0.02652 -0.02654 -0.02113 100 4S 0.09823 -0.14784 0.14469 -0.14840 -0.10761 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00451 -0.00340 -0.00061 0.00058 0.00287 103 4PZ 0.00328 -0.00247 -0.00197 0.00180 0.00037 104 5D 0 0.00403 -0.00545 0.00387 -0.00386 -0.00364 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00524 -0.00612 0.00530 -0.00530 -0.00328 107 5D+2 -0.00153 0.00161 -0.00144 0.00143 0.00071 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.13603 0.00000 -0.00008 0.00000 0.13342 110 2S 0.35967 0.00000 -0.00021 0.00000 0.35519 111 3PX 0.04548 0.00000 -0.00002 0.00000 0.03684 112 3PY 0.00000 0.00856 0.00000 0.00000 0.00000 113 3PZ 0.00001 0.00000 -0.00441 0.00000 0.00000 114 4PX 0.02487 0.00000 -0.00001 0.00000 0.01918 115 4PY 0.00000 0.00919 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00021 0.00000 0.00000 117 8 Br 1S 0.13603 0.00000 -0.00008 0.00000 0.13342 118 2S 0.35967 0.00000 -0.00021 0.00000 0.35519 119 3PX -0.04548 0.00000 0.00002 0.00000 -0.03684 120 3PY 0.00000 0.00856 0.00000 0.00000 0.00000 121 3PZ 0.00001 0.00000 -0.00441 0.00000 0.00000 122 4PX -0.02487 0.00000 0.00001 0.00000 -0.01918 123 4PY 0.00000 0.00919 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00021 0.00000 0.00000 36 37 38 39 40 (B1)--O (B2)--O (A1)--O (A2)--O (A1)--O Eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43059 -0.42575 1 1 Al 1S 0.00000 0.03081 0.02760 0.00000 0.00958 2 2S 0.00000 -0.14359 -0.12896 0.00000 -0.04339 3 2PX 0.02662 0.00000 0.00000 0.08167 0.00000 4 2PY 0.00000 0.01186 0.02222 0.00000 -0.08259 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 6 3S 0.00000 0.35962 0.32211 0.00000 0.11861 7 3PX -0.04588 0.00000 0.00000 -0.20719 0.00000 8 3PY 0.00000 -0.03762 -0.06179 0.00000 0.21039 9 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 10 4S 0.00000 0.01806 -0.00030 0.00000 0.02196 11 4PX 0.00720 0.00000 0.00000 -0.01084 0.00000 12 4PY 0.00000 -0.00524 -0.01114 0.00000 0.00583 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 14 5D 0 0.00000 -0.00284 0.00040 0.00000 0.04072 15 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 17 5D+2 0.00000 0.00717 -0.02517 0.00000 0.01037 18 5D-2 0.02104 0.00000 0.00000 0.04422 0.00000 19 2 Cl 1S 0.00000 -0.01120 -0.00910 0.00000 -0.00667 20 2S 0.00000 0.05030 0.04078 0.00000 0.03129 21 2PX 0.00130 0.00000 0.00000 0.04485 0.00000 22 2PY 0.00000 0.04053 0.03780 0.00000 0.01999 23 2PZ 0.00000 -0.06280 -0.05649 0.00000 -0.09768 24 3S 0.00000 -0.10699 -0.08744 0.00000 -0.05994 25 3PX -0.00265 0.00000 0.00000 -0.11300 0.00000 26 3PY 0.00000 -0.10111 -0.09501 0.00000 -0.04945 27 3PZ 0.00000 0.15599 0.14039 0.00000 0.24553 28 4S 0.00000 -0.07356 -0.05523 0.00000 -0.07924 29 4PX -0.00228 0.00000 0.00000 -0.04911 0.00000 30 4PY 0.00000 -0.03176 -0.02792 0.00000 -0.01366 31 4PZ 0.00000 0.05250 0.05149 0.00000 0.08517 32 5D 0 0.00000 0.00754 0.00667 0.00000 0.01190 33 5D+1 -0.00055 0.00000 0.00000 -0.00720 0.00000 34 5D-1 0.00000 -0.01076 -0.00949 0.00000 -0.00577 35 5D+2 0.00000 -0.00307 -0.00356 0.00000 0.00027 36 5D-2 0.00074 0.00000 0.00000 0.00535 0.00000 37 3 Cl 1S 0.00000 0.01120 -0.00910 0.00000 -0.00667 38 2S 0.00000 -0.05030 0.04078 0.00000 0.03128 39 2PX 0.00130 0.00000 0.00000 -0.04484 0.00000 40 2PY 0.00000 0.04050 -0.03778 0.00000 -0.01992 41 2PZ 0.00000 -0.06281 0.05651 0.00000 0.09766 42 3S 0.00000 0.10698 -0.08745 0.00000 -0.05992 43 3PX -0.00265 0.00000 0.00000 0.11299 0.00000 44 3PY 0.00000 -0.10104 0.09497 0.00000 0.04928 45 3PZ 0.00000 0.15602 -0.14044 0.00000 -0.24548 46 4S 0.00000 0.07356 -0.05526 0.00000 -0.07920 47 4PX -0.00228 0.00000 0.00000 0.04911 0.00000 48 4PY 0.00000 -0.03173 0.02790 0.00000 0.01360 49 4PZ 0.00000 0.05251 -0.05150 0.00000 -0.08515 50 5D 0 0.00000 -0.00754 0.00668 0.00000 0.01190 51 5D+1 0.00055 0.00000 0.00000 -0.00720 0.00000 52 5D-1 0.00000 0.01076 -0.00948 0.00000 -0.00576 53 5D+2 0.00000 0.00306 -0.00355 0.00000 0.00027 54 5D-2 -0.00074 0.00000 0.00000 0.00535 0.00000 55 4 Al 1S 0.00000 -0.03081 0.02760 0.00000 0.00958 56 2S 0.00000 0.14359 -0.12896 0.00000 -0.04339 57 2PX 0.02662 0.00000 0.00000 -0.08167 0.00000 58 2PY 0.00000 0.01186 -0.02222 0.00000 0.08259 59 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3S 0.00000 -0.35962 0.32211 0.00000 0.11861 61 3PX -0.04588 0.00000 0.00000 0.20719 0.00000 62 3PY 0.00000 -0.03762 0.06179 0.00000 -0.21039 63 3PZ 0.00000 0.00002 0.00001 0.00000 0.00000 64 4S 0.00000 -0.01806 -0.00030 0.00000 0.02196 65 4PX 0.00720 0.00000 0.00000 0.01084 0.00000 66 4PY 0.00000 -0.00524 0.01114 0.00000 -0.00583 67 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 68 5D 0 0.00000 0.00284 0.00040 0.00000 0.04072 69 5D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00002 71 5D+2 0.00000 -0.00717 -0.02517 0.00000 0.01037 72 5D-2 -0.02104 0.00000 0.00000 0.04422 0.00000 73 5 Cl 1S 0.00000 -0.01120 -0.00910 0.00000 -0.00667 74 2S 0.00000 0.05030 0.04078 0.00000 0.03128 75 2PX 0.00130 0.00000 0.00000 0.04484 0.00000 76 2PY 0.00000 0.04050 0.03778 0.00000 0.01992 77 2PZ 0.00000 0.06281 0.05651 0.00000 0.09766 78 3S 0.00000 -0.10698 -0.08745 0.00000 -0.05992 79 3PX -0.00265 0.00000 0.00000 -0.11299 0.00000 80 3PY 0.00000 -0.10104 -0.09497 0.00000 -0.04928 81 3PZ 0.00000 -0.15602 -0.14044 0.00000 -0.24548 82 4S 0.00000 -0.07356 -0.05526 0.00000 -0.07920 83 4PX -0.00228 0.00000 0.00000 -0.04911 0.00000 84 4PY 0.00000 -0.03173 -0.02790 0.00000 -0.01360 85 4PZ 0.00000 -0.05251 -0.05150 0.00000 -0.08515 86 5D 0 0.00000 0.00754 0.00668 0.00000 0.01190 87 5D+1 0.00055 0.00000 0.00000 0.00720 0.00000 88 5D-1 0.00000 0.01076 0.00948 0.00000 0.00576 89 5D+2 0.00000 -0.00306 -0.00355 0.00000 0.00027 90 5D-2 0.00074 0.00000 0.00000 0.00535 0.00000 91 6 Cl 1S 0.00000 0.01120 -0.00910 0.00000 -0.00667 92 2S 0.00000 -0.05030 0.04078 0.00000 0.03129 93 2PX 0.00130 0.00000 0.00000 -0.04485 0.00000 94 2PY 0.00000 0.04053 -0.03780 0.00000 -0.01999 95 2PZ 0.00000 0.06280 -0.05649 0.00000 -0.09768 96 3S 0.00000 0.10699 -0.08744 0.00000 -0.05994 97 3PX -0.00265 0.00000 0.00000 0.11300 0.00000 98 3PY 0.00000 -0.10111 0.09501 0.00000 0.04945 99 3PZ 0.00000 -0.15599 0.14039 0.00000 0.24553 100 4S 0.00000 0.07356 -0.05523 0.00000 -0.07924 101 4PX -0.00228 0.00000 0.00000 0.04911 0.00000 102 4PY 0.00000 -0.03176 0.02792 0.00000 0.01366 103 4PZ 0.00000 -0.05250 0.05149 0.00000 0.08517 104 5D 0 0.00000 -0.00754 0.00667 0.00000 0.01190 105 5D+1 -0.00055 0.00000 0.00000 0.00720 0.00000 106 5D-1 0.00000 -0.01076 0.00949 0.00000 0.00577 107 5D+2 0.00000 0.00307 -0.00356 0.00000 0.00027 108 5D-2 -0.00074 0.00000 0.00000 0.00535 0.00000 109 7 Br 1S 0.19986 0.00000 -0.06693 0.00000 0.02514 110 2S 0.53180 0.00000 -0.21037 0.00000 0.08301 111 3PX 0.04544 0.00000 0.21841 0.00000 -0.21474 112 3PY 0.00000 0.20813 0.00000 0.33282 0.00000 113 3PZ 0.00001 0.00000 0.00004 0.00000 -0.00003 114 4PX 0.02547 0.00000 0.16373 0.00000 -0.16856 115 4PY 0.00000 0.14629 0.00000 0.24353 0.00000 116 4PZ 0.00000 0.00000 0.00002 0.00000 -0.00002 117 8 Br 1S -0.19986 0.00000 -0.06693 0.00000 0.02514 118 2S -0.53180 0.00000 -0.21037 0.00000 0.08301 119 3PX 0.04544 0.00000 -0.21841 0.00000 0.21474 120 3PY 0.00000 0.20813 0.00000 -0.33282 0.00000 121 3PZ -0.00001 0.00000 0.00004 0.00000 -0.00003 122 4PX 0.02547 0.00000 -0.16373 0.00000 0.16856 123 4PY 0.00000 0.14629 0.00000 -0.24353 0.00000 124 4PZ 0.00000 0.00000 0.00002 0.00000 -0.00002 41 42 43 44 45 (A1)--O (B2)--O (B2)--O (B1)--O (B1)--O Eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38052 -0.37062 1 1 Al 1S 0.00000 0.00000 0.00405 0.00000 0.00000 2 2S 0.00000 -0.00002 -0.01514 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.06245 -0.00004 4 2PY 0.00001 -0.00004 -0.07868 0.00000 0.00000 5 2PZ -0.09006 -0.09273 0.00005 0.00000 0.00000 6 3S 0.00000 0.00006 0.06337 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.15739 0.00009 8 3PY -0.00002 0.00010 0.20071 0.00000 0.00000 9 3PZ 0.23565 0.24123 -0.00014 0.00000 0.00000 10 4S 0.00000 -0.00004 -0.04912 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00465 -0.00001 12 4PY 0.00000 0.00002 0.02505 0.00000 0.00000 13 4PZ 0.02250 -0.01688 0.00002 0.00000 0.00000 14 5D 0 0.00001 0.00004 0.03959 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 -0.00003 -0.05132 16 5D-1 0.01645 0.04275 -0.00004 0.00000 0.00000 17 5D+2 0.00001 -0.00001 -0.03068 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.03231 -0.00001 19 2 Cl 1S 0.00711 0.00691 -0.00421 0.00000 0.00000 20 2S -0.03367 -0.03219 0.01975 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.06430 -0.07731 22 2PY -0.07815 -0.08271 -0.00085 0.00000 0.00000 23 2PZ 0.07940 0.10479 -0.10157 0.00000 0.00000 24 3S 0.06288 0.06324 -0.03829 0.00000 0.00000 25 3PX 0.00000 0.00000 0.00000 -0.16331 0.19561 26 3PY 0.19669 0.20854 0.00322 0.00000 0.00000 27 3PZ -0.19956 -0.26417 0.25624 0.00000 0.00000 28 4S 0.09801 0.08166 -0.04970 0.00000 0.00000 29 4PX 0.00000 0.00000 0.00000 -0.08183 0.11082 30 4PY 0.07228 0.07994 0.00668 0.00000 0.00000 31 4PZ -0.06085 -0.09164 0.10102 0.00000 0.00000 32 5D 0 -0.00397 -0.00656 0.01260 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 -0.00717 0.00622 34 5D-1 0.01183 0.01295 -0.00282 0.00000 0.00000 35 5D+2 0.00488 0.00450 0.00060 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00483 -0.00567 37 3 Cl 1S -0.00712 0.00692 0.00420 0.00000 0.00000 38 2S 0.03367 -0.03223 -0.01971 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.06438 0.07723 40 2PY -0.07813 0.08267 -0.00101 0.00000 0.00000 41 2PZ 0.07945 -0.10498 -0.10140 0.00000 0.00000 42 3S -0.06289 0.06330 0.03820 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 -0.16352 -0.19540 44 3PY 0.19662 -0.20844 0.00362 0.00000 0.00000 45 3PZ -0.19969 0.26465 0.25582 0.00000 0.00000 46 4S -0.09802 0.08174 0.04958 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00000 -0.08195 -0.11071 48 4PY 0.07226 -0.07990 0.00683 0.00000 0.00000 49 4PZ -0.06090 0.09183 0.10087 0.00000 0.00000 50 5D 0 0.00398 -0.00659 -0.01259 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00718 0.00621 52 5D-1 -0.01183 0.01296 0.00279 0.00000 0.00000 53 5D+2 -0.00488 0.00449 -0.00060 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 -0.00484 -0.00566 55 4 Al 1S 0.00000 0.00000 -0.00405 0.00000 0.00000 56 2S 0.00000 0.00002 0.01514 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.06245 -0.00004 58 2PY -0.00001 -0.00004 -0.07868 0.00000 0.00000 59 2PZ -0.09006 0.09273 -0.00005 0.00000 0.00000 60 3S 0.00000 -0.00006 -0.06337 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 -0.15739 0.00009 62 3PY 0.00002 0.00010 0.20071 0.00000 0.00000 63 3PZ 0.23565 -0.24123 0.00014 0.00000 0.00000 64 4S 0.00000 0.00004 0.04912 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00465 -0.00001 66 4PY 0.00000 0.00002 0.02505 0.00000 0.00000 67 4PZ 0.02250 0.01688 -0.00002 0.00000 0.00000 68 5D 0 0.00001 -0.00004 -0.03959 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 -0.00003 -0.05132 70 5D-1 -0.01645 0.04275 -0.00004 0.00000 0.00000 71 5D+2 0.00001 0.00001 0.03068 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 -0.03231 0.00001 73 5 Cl 1S -0.00712 -0.00692 -0.00420 0.00000 0.00000 74 2S 0.03367 0.03223 0.01971 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.06438 0.07723 76 2PY 0.07813 0.08267 -0.00101 0.00000 0.00000 77 2PZ 0.07945 0.10498 0.10140 0.00000 0.00000 78 3S -0.06289 -0.06330 -0.03820 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 -0.16352 -0.19540 80 3PY -0.19662 -0.20844 0.00362 0.00000 0.00000 81 3PZ -0.19969 -0.26465 -0.25582 0.00000 0.00000 82 4S -0.09802 -0.08174 -0.04958 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00000 -0.08195 -0.11071 84 4PY -0.07226 -0.07990 0.00683 0.00000 0.00000 85 4PZ -0.06090 -0.09183 -0.10087 0.00000 0.00000 86 5D 0 0.00398 0.00659 0.01259 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00718 0.00621 88 5D-1 0.01183 0.01296 0.00279 0.00000 0.00000 89 5D+2 -0.00488 -0.00449 0.00060 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00484 0.00566 91 6 Cl 1S 0.00711 -0.00691 0.00421 0.00000 0.00000 92 2S -0.03367 0.03219 -0.01975 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.06430 -0.07731 94 2PY 0.07815 -0.08271 -0.00085 0.00000 0.00000 95 2PZ 0.07940 -0.10479 0.10157 0.00000 0.00000 96 3S 0.06288 -0.06324 0.03829 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 -0.16331 0.19561 98 3PY -0.19669 0.20854 0.00322 0.00000 0.00000 99 3PZ -0.19956 0.26417 -0.25624 0.00000 0.00000 100 4S 0.09801 -0.08166 0.04970 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 -0.08183 0.11082 102 4PY -0.07228 0.07994 0.00668 0.00000 0.00000 103 4PZ -0.06085 0.09164 -0.10102 0.00000 0.00000 104 5D 0 -0.00397 0.00656 -0.01260 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 -0.00717 0.00622 106 5D-1 -0.01183 0.01295 -0.00282 0.00000 0.00000 107 5D+2 0.00488 -0.00450 -0.00060 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 -0.00483 0.00567 109 7 Br 1S 0.00001 0.00000 0.00000 -0.03230 0.00002 110 2S 0.00002 0.00000 0.00000 -0.10239 0.00005 111 3PX -0.00006 0.00000 0.00000 0.33955 -0.00026 112 3PY 0.00000 -0.00018 -0.24728 0.00000 0.00000 113 3PZ 0.17409 0.00000 0.00000 0.00026 0.31619 114 4PX -0.00005 0.00000 0.00000 0.28703 -0.00023 115 4PY 0.00000 -0.00013 -0.18474 0.00000 0.00000 116 4PZ 0.14069 0.00000 0.00000 0.00024 0.30303 117 8 Br 1S 0.00001 0.00000 0.00000 0.03230 -0.00002 118 2S 0.00002 0.00000 0.00000 0.10239 -0.00005 119 3PX 0.00006 0.00000 0.00000 0.33955 -0.00026 120 3PY 0.00000 -0.00018 -0.24728 0.00000 0.00000 121 3PZ 0.17409 0.00000 0.00000 -0.00026 -0.31619 122 4PX 0.00005 0.00000 0.00000 0.28703 -0.00023 123 4PY 0.00000 -0.00013 -0.18474 0.00000 0.00000 124 4PZ 0.14069 0.00000 0.00000 -0.00024 -0.30303 46 47 48 49 50 (A1)--O (A1)--O (B1)--O (B2)--O (A2)--O Eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 1 1 Al 1S 0.00000 0.00076 0.00000 -0.00088 0.00000 2 2S 0.00000 -0.00516 0.00000 0.00731 0.00000 3 2PX 0.00000 0.00000 -0.01553 0.00000 0.00000 4 2PY 0.00000 0.00751 0.00000 -0.00295 0.00000 5 2PZ 0.02629 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00043 0.00000 0.00445 0.00000 7 3PX 0.00000 0.00000 0.04044 0.00000 -0.00001 8 3PY 0.00000 -0.01216 0.00000 0.00624 0.00000 9 3PZ -0.06382 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00487 0.00000 -0.08267 0.00000 11 4PX 0.00000 0.00000 0.05637 0.00000 -0.00001 12 4PY -0.00001 -0.05436 0.00000 0.11479 0.00000 13 4PZ 0.06938 -0.00001 0.00000 0.00002 0.00000 14 5D 0 -0.00002 0.05719 0.00000 -0.06278 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 -0.05109 16 5D-1 -0.06660 -0.00001 0.00000 0.00002 0.00000 17 5D+2 0.00000 0.02958 0.00000 -0.00603 0.00000 18 5D-2 0.00000 0.00000 0.05195 0.00000 0.00001 19 2 Cl 1S -0.00132 -0.00039 0.00000 0.00023 0.00000 20 2S 0.00568 0.00150 0.00000 -0.00129 0.00000 21 2PX 0.00000 0.00000 -0.11868 0.00000 -0.14102 22 2PY -0.00266 0.12795 0.00000 -0.12979 0.00000 23 2PZ -0.09590 0.04285 0.00000 -0.02783 0.00000 24 3S -0.01421 -0.00500 0.00000 0.00160 0.00000 25 3PX 0.00000 0.00000 0.30326 0.00000 0.35912 26 3PY 0.00731 -0.32624 0.00000 0.33241 0.00000 27 3PZ 0.24394 -0.10985 0.00000 0.07188 0.00000 28 4S 0.00401 0.00708 0.00000 -0.00095 0.00000 29 4PX 0.00000 0.00000 0.15444 0.00000 0.20091 30 4PY 0.00997 -0.16763 0.00000 0.15869 0.00000 31 4PZ 0.11062 -0.05959 0.00000 0.04039 0.00000 32 5D 0 0.00863 -0.00799 0.00000 0.00608 0.00000 33 5D+1 0.00000 0.00000 0.00948 0.00000 0.00919 34 5D-1 -0.00403 -0.00743 0.00000 0.00770 0.00000 35 5D+2 0.00101 -0.00523 0.00000 0.00546 0.00000 36 5D-2 0.00000 0.00000 -0.00428 0.00000 -0.00601 37 3 Cl 1S 0.00132 -0.00039 0.00000 -0.00023 0.00000 38 2S -0.00568 0.00150 0.00000 0.00129 0.00000 39 2PX 0.00000 0.00000 -0.11865 0.00000 -0.14104 40 2PY -0.00274 -0.12795 0.00000 -0.12979 0.00000 41 2PZ -0.09593 -0.04277 0.00000 -0.02777 0.00000 42 3S 0.01421 -0.00500 0.00000 -0.00161 0.00000 43 3PX 0.00000 0.00000 0.30319 0.00000 0.35918 44 3PY 0.00749 0.32625 0.00000 0.33241 0.00000 45 3PZ 0.24401 0.10963 0.00000 0.07173 0.00000 46 4S -0.00400 0.00708 0.00000 0.00096 0.00000 47 4PX 0.00000 0.00000 0.15440 0.00000 0.20094 48 4PY 0.01006 0.16763 0.00000 0.15869 0.00000 49 4PZ 0.11065 0.05948 0.00000 0.04032 0.00000 50 5D 0 -0.00864 -0.00798 0.00000 -0.00607 0.00000 51 5D+1 0.00000 0.00000 -0.00948 0.00000 -0.00919 52 5D-1 0.00403 -0.00744 0.00000 -0.00771 0.00000 53 5D+2 -0.00102 -0.00522 0.00000 -0.00546 0.00000 54 5D-2 0.00000 0.00000 0.00428 0.00000 0.00601 55 4 Al 1S 0.00000 0.00076 0.00000 0.00088 0.00000 56 2S 0.00000 -0.00516 0.00000 -0.00731 0.00000 57 2PX 0.00000 0.00000 -0.01553 0.00000 0.00000 58 2PY 0.00000 -0.00751 0.00000 -0.00295 0.00000 59 2PZ 0.02629 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00043 0.00000 -0.00445 0.00000 61 3PX 0.00000 0.00000 0.04044 0.00000 0.00001 62 3PY 0.00000 0.01216 0.00000 0.00624 0.00000 63 3PZ -0.06382 0.00000 0.00000 0.00000 0.00000 64 4S 0.00000 0.00487 0.00000 0.08267 0.00000 65 4PX 0.00000 0.00000 0.05637 0.00000 0.00001 66 4PY 0.00001 0.05436 0.00000 0.11479 0.00000 67 4PZ 0.06938 -0.00001 0.00000 -0.00002 0.00000 68 5D 0 -0.00002 0.05719 0.00000 0.06278 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.05109 70 5D-1 0.06660 0.00001 0.00000 0.00002 0.00000 71 5D+2 0.00000 0.02958 0.00000 0.00603 0.00000 72 5D-2 0.00000 0.00000 -0.05195 0.00000 0.00001 73 5 Cl 1S 0.00132 -0.00039 0.00000 0.00023 0.00000 74 2S -0.00568 0.00150 0.00000 -0.00129 0.00000 75 2PX 0.00000 0.00000 -0.11865 0.00000 0.14104 76 2PY 0.00274 0.12795 0.00000 -0.12979 0.00000 77 2PZ -0.09593 -0.04277 0.00000 0.02777 0.00000 78 3S 0.01421 -0.00500 0.00000 0.00161 0.00000 79 3PX 0.00000 0.00000 0.30319 0.00000 -0.35918 80 3PY -0.00749 -0.32625 0.00000 0.33241 0.00000 81 3PZ 0.24401 0.10963 0.00000 -0.07173 0.00000 82 4S -0.00400 0.00708 0.00000 -0.00096 0.00000 83 4PX 0.00000 0.00000 0.15440 0.00000 -0.20094 84 4PY -0.01006 -0.16763 0.00000 0.15869 0.00000 85 4PZ 0.11065 0.05948 0.00000 -0.04032 0.00000 86 5D 0 -0.00864 -0.00798 0.00000 0.00607 0.00000 87 5D+1 0.00000 0.00000 -0.00948 0.00000 0.00919 88 5D-1 -0.00403 0.00744 0.00000 -0.00771 0.00000 89 5D+2 -0.00102 -0.00522 0.00000 0.00546 0.00000 90 5D-2 0.00000 0.00000 -0.00428 0.00000 0.00601 91 6 Cl 1S -0.00132 -0.00039 0.00000 -0.00023 0.00000 92 2S 0.00568 0.00150 0.00000 0.00129 0.00000 93 2PX 0.00000 0.00000 -0.11868 0.00000 0.14102 94 2PY 0.00266 -0.12795 0.00000 -0.12979 0.00000 95 2PZ -0.09590 0.04285 0.00000 0.02783 0.00000 96 3S -0.01421 -0.00500 0.00000 -0.00160 0.00000 97 3PX 0.00000 0.00000 0.30326 0.00000 -0.35912 98 3PY -0.00731 0.32624 0.00000 0.33241 0.00000 99 3PZ 0.24394 -0.10985 0.00000 -0.07188 0.00000 100 4S 0.00401 0.00708 0.00000 0.00095 0.00000 101 4PX 0.00000 0.00000 0.15444 0.00000 -0.20091 102 4PY -0.00997 0.16763 0.00000 0.15869 0.00000 103 4PZ 0.11062 -0.05959 0.00000 -0.04039 0.00000 104 5D 0 0.00863 -0.00799 0.00000 -0.00608 0.00000 105 5D+1 0.00000 0.00000 0.00948 0.00000 -0.00919 106 5D-1 0.00403 0.00743 0.00000 0.00770 0.00000 107 5D+2 0.00101 -0.00523 0.00000 -0.00546 0.00000 108 5D-2 0.00000 0.00000 0.00428 0.00000 -0.00601 109 7 Br 1S 0.00000 -0.00362 0.00338 0.00000 0.00000 110 2S 0.00000 -0.03169 0.03585 0.00000 0.00000 111 3PX -0.00004 -0.09322 0.21665 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.13640 0.00000 113 3PZ 0.28972 -0.00005 0.00000 0.00000 0.00000 114 4PX -0.00004 -0.08976 0.18881 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.14026 -0.00001 116 4PZ 0.24985 -0.00004 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 -0.00362 -0.00338 0.00000 0.00000 118 2S 0.00000 -0.03169 -0.03585 0.00000 0.00000 119 3PX 0.00004 0.09322 0.21665 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.13640 0.00000 121 3PZ 0.28972 -0.00005 0.00000 0.00000 0.00000 122 4PX 0.00004 0.08976 0.18881 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.14026 0.00001 124 4PZ 0.24985 -0.00004 0.00000 0.00000 0.00000 51 52 53 54 55 (A2)--O (B2)--O (B1)--O (A1)--O (A1)--V Eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 -0.06866 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.03418 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16251 3 2PX -0.00714 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.03152 5 2PZ 0.00000 0.00267 0.00000 -0.00487 0.00001 6 3S 0.00000 -0.00001 0.00000 -0.00001 0.47249 7 3PX 0.01707 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00001 0.00000 0.00001 -0.10349 9 3PZ 0.00000 -0.00962 0.00000 0.01199 -0.00003 10 4S 0.00000 0.00001 0.00000 0.00000 0.68463 11 4PX 0.05647 0.00000 0.00001 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00001 0.07913 13 4PZ 0.00000 -0.04241 0.00000 0.01232 -0.00003 14 5D 0 0.00000 0.00001 0.00000 0.00000 -0.03692 15 5D+1 0.00001 0.00000 0.02219 0.00000 0.00000 16 5D-1 0.00000 0.04151 0.00000 -0.01270 0.00001 17 5D+2 0.00000 0.00001 0.00000 -0.00001 0.03192 18 5D-2 0.04891 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.00013 0.00000 -0.00008 -0.01111 20 2S 0.00000 0.00081 0.00000 0.00003 0.05017 21 2PX -0.13022 0.00000 0.11862 0.00000 0.00000 22 2PY 0.00000 0.10973 0.00000 -0.11390 -0.03780 23 2PZ 0.00000 0.09243 0.00000 -0.06359 0.06030 24 3S 0.00000 -0.00011 0.00000 -0.00209 -0.11365 25 3PX 0.33358 0.00000 -0.30341 0.00000 0.00000 26 3PY 0.00000 -0.28078 0.00000 0.29191 0.10234 27 3PZ 0.00000 -0.23643 0.00000 0.16276 -0.16037 28 4S 0.00000 -0.01524 0.00000 0.00782 -0.22484 29 4PX 0.17107 0.00000 -0.16703 0.00000 0.00000 30 4PY 0.00000 -0.15305 0.00000 0.15809 0.09929 31 4PZ 0.00000 -0.12401 0.00000 0.08965 -0.18755 32 5D 0 0.00000 -0.00814 0.00000 0.00508 0.00570 33 5D+1 0.00901 0.00000 -0.00672 0.00000 0.00000 34 5D-1 0.00000 -0.00313 0.00000 0.00397 -0.01014 35 5D+2 0.00000 -0.00450 0.00000 0.00395 -0.00184 36 5D-2 -0.00364 0.00000 0.00314 0.00000 0.00000 37 3 Cl 1S 0.00000 -0.00013 0.00000 0.00008 -0.01111 38 2S 0.00000 0.00081 0.00000 -0.00003 0.05017 39 2PX 0.13020 0.00000 -0.11866 0.00000 0.00000 40 2PY 0.00000 -0.10978 0.00000 -0.11394 0.03777 41 2PZ 0.00000 -0.09239 0.00000 -0.06354 -0.06031 42 3S 0.00000 -0.00011 0.00000 0.00209 -0.11364 43 3PX -0.33352 0.00000 0.30352 0.00000 0.00000 44 3PY 0.00000 0.28090 0.00000 0.29201 -0.10227 45 3PZ 0.00000 0.23635 0.00000 0.16263 0.16040 46 4S 0.00000 -0.01523 0.00000 -0.00782 -0.22480 47 4PX -0.17104 0.00000 0.16708 0.00000 0.00000 48 4PY 0.00000 0.15312 0.00000 0.15814 -0.09921 49 4PZ 0.00000 0.12396 0.00000 0.08958 0.18758 50 5D 0 0.00000 -0.00814 0.00000 -0.00508 0.00571 51 5D+1 0.00901 0.00000 -0.00672 0.00000 0.00000 52 5D-1 0.00000 -0.00313 0.00000 -0.00397 -0.01013 53 5D+2 0.00000 -0.00450 0.00000 -0.00395 -0.00184 54 5D-2 -0.00364 0.00000 0.00314 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.03418 56 2S 0.00000 0.00000 0.00000 0.00000 -0.16251 57 2PX 0.00714 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 -0.03152 59 2PZ 0.00000 -0.00267 0.00000 -0.00487 0.00001 60 3S 0.00000 0.00001 0.00000 -0.00001 0.47249 61 3PX -0.01707 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00001 0.00000 -0.00001 0.10349 63 3PZ 0.00000 0.00962 0.00000 0.01199 -0.00003 64 4S 0.00000 -0.00001 0.00000 0.00000 0.68463 65 4PX -0.05647 0.00000 0.00001 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00001 -0.07913 67 4PZ 0.00000 0.04241 0.00000 0.01232 -0.00003 68 5D 0 0.00000 -0.00001 0.00000 0.00000 -0.03692 69 5D+1 -0.00001 0.00000 0.02219 0.00000 0.00000 70 5D-1 0.00000 0.04151 0.00000 0.01270 -0.00001 71 5D+2 0.00000 -0.00001 0.00000 -0.00001 0.03192 72 5D-2 0.04891 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00013 0.00000 0.00008 -0.01111 74 2S 0.00000 -0.00081 0.00000 -0.00003 0.05017 75 2PX -0.13020 0.00000 -0.11866 0.00000 0.00000 76 2PY 0.00000 -0.10978 0.00000 0.11394 -0.03777 77 2PZ 0.00000 0.09239 0.00000 -0.06354 -0.06031 78 3S 0.00000 0.00011 0.00000 0.00209 -0.11364 79 3PX 0.33352 0.00000 0.30352 0.00000 0.00000 80 3PY 0.00000 0.28090 0.00000 -0.29201 0.10227 81 3PZ 0.00000 -0.23635 0.00000 0.16263 0.16040 82 4S 0.00000 0.01523 0.00000 -0.00782 -0.22480 83 4PX 0.17104 0.00000 0.16708 0.00000 0.00000 84 4PY 0.00000 0.15312 0.00000 -0.15814 0.09921 85 4PZ 0.00000 -0.12396 0.00000 0.08958 0.18758 86 5D 0 0.00000 0.00814 0.00000 -0.00508 0.00571 87 5D+1 -0.00901 0.00000 -0.00672 0.00000 0.00000 88 5D-1 0.00000 -0.00313 0.00000 0.00397 0.01013 89 5D+2 0.00000 0.00450 0.00000 -0.00395 -0.00184 90 5D-2 -0.00364 0.00000 -0.00314 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00013 0.00000 -0.00008 -0.01111 92 2S 0.00000 -0.00081 0.00000 0.00003 0.05017 93 2PX 0.13022 0.00000 0.11862 0.00000 0.00000 94 2PY 0.00000 0.10973 0.00000 0.11390 0.03780 95 2PZ 0.00000 -0.09243 0.00000 -0.06359 0.06030 96 3S 0.00000 0.00011 0.00000 -0.00209 -0.11365 97 3PX -0.33358 0.00000 -0.30341 0.00000 0.00000 98 3PY 0.00000 -0.28078 0.00000 -0.29191 -0.10234 99 3PZ 0.00000 0.23643 0.00000 0.16276 -0.16037 100 4S 0.00000 0.01524 0.00000 0.00782 -0.22484 101 4PX -0.17107 0.00000 -0.16703 0.00000 0.00000 102 4PY 0.00000 -0.15305 0.00000 -0.15809 -0.09929 103 4PZ 0.00000 0.12401 0.00000 0.08965 -0.18755 104 5D 0 0.00000 0.00814 0.00000 0.00508 0.00570 105 5D+1 -0.00901 0.00000 -0.00672 0.00000 0.00000 106 5D-1 0.00000 -0.00313 0.00000 -0.00397 0.01014 107 5D+2 0.00000 0.00450 0.00000 0.00395 -0.00184 108 5D-2 -0.00364 0.00000 -0.00314 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07931 110 2S 0.00000 0.00000 0.00000 0.00000 -0.37927 111 3PX 0.00000 0.00000 -0.00003 0.00001 -0.18159 112 3PY 0.17393 -0.00001 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.24345 -0.18923 -0.00003 114 4PX 0.00000 0.00000 -0.00003 0.00001 -0.30682 115 4PY 0.16750 -0.00001 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.21912 -0.17542 -0.00004 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07931 118 2S 0.00000 0.00000 0.00000 0.00000 -0.37927 119 3PX 0.00000 0.00000 -0.00003 -0.00001 0.18159 120 3PY -0.17393 -0.00001 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 -0.24345 -0.18923 -0.00003 122 4PX 0.00000 0.00000 -0.00003 -0.00001 0.30682 123 4PY -0.16750 -0.00001 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 -0.21912 -0.17542 -0.00004 56 57 58 59 60 (B2)--V (B1)--V (B2)--V (A1)--V (A2)--V Eigenvalues -- -0.06245 -0.03018 0.01473 0.01666 0.02758 1 1 Al 1S 0.04182 0.00000 0.00221 -0.00052 0.00000 2 2S -0.17301 0.00000 -0.03833 -0.00187 0.00000 3 2PX 0.00000 -0.14826 0.00000 0.00000 -0.15651 4 2PY 0.08577 0.00000 -0.11732 -0.11833 0.00000 5 2PZ 0.00002 0.00000 -0.00004 0.00003 0.00000 6 3S 0.70251 0.00000 -0.09944 -0.02268 0.00000 7 3PX 0.00000 0.49701 0.00000 0.00000 0.57161 8 3PY -0.31204 0.00000 0.43413 0.40500 0.00000 9 3PZ -0.00007 0.00000 0.00016 -0.00011 0.00000 10 4S 0.50897 0.00000 0.48872 0.34089 0.00000 11 4PX 0.00000 0.46664 0.00000 0.00000 0.65563 12 4PY -0.17317 0.00000 0.82313 0.69776 0.00000 13 4PZ 0.00001 0.00000 0.00029 -0.00029 0.00000 14 5D 0 -0.03563 0.00000 -0.04863 -0.07329 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00002 16 5D-1 0.00002 0.00000 -0.00001 0.00007 0.00000 17 5D+2 -0.01308 0.00000 0.02358 0.06481 0.00000 18 5D-2 0.00000 0.03220 0.00000 0.00000 0.05788 19 2 Cl 1S -0.00791 0.00000 -0.01184 -0.00679 0.00000 20 2S 0.03446 0.00000 0.05359 0.03322 0.00000 21 2PX 0.00000 0.06092 0.00000 0.00000 0.05714 22 2PY -0.04140 0.00000 0.02381 0.03505 0.00000 23 2PZ 0.04859 0.00000 0.05272 0.04360 0.00000 24 3S -0.08561 0.00000 -0.12271 -0.06130 0.00000 25 3PX 0.00000 -0.16303 0.00000 0.00000 -0.15363 26 3PY 0.10902 0.00000 -0.06213 -0.09338 0.00000 27 3PZ -0.13156 0.00000 -0.13919 -0.11529 0.00000 28 4S -0.10987 0.00000 -0.34409 -0.27264 0.00000 29 4PX 0.00000 -0.16976 0.00000 0.00000 -0.19005 30 4PY 0.12997 0.00000 -0.06275 -0.09293 0.00000 31 4PZ -0.11680 0.00000 -0.25461 -0.20059 0.00000 32 5D 0 0.00491 0.00000 0.02500 0.02746 0.00000 33 5D+1 0.00000 0.03137 0.00000 0.00000 0.04206 34 5D-1 -0.01725 0.00000 0.01631 0.01445 0.00000 35 5D+2 -0.00782 0.00000 0.01495 0.01796 0.00000 36 5D-2 0.00000 -0.01647 0.00000 0.00000 -0.01672 37 3 Cl 1S 0.00791 0.00000 0.01184 -0.00678 0.00000 38 2S -0.03446 0.00000 -0.05360 0.03316 0.00000 39 2PX 0.00000 0.06092 0.00000 0.00000 -0.05715 40 2PY -0.04138 0.00000 0.02382 -0.03511 0.00000 41 2PZ 0.04861 0.00000 0.05272 -0.04358 0.00000 42 3S 0.08560 0.00000 0.12274 -0.06121 0.00000 43 3PX 0.00000 -0.16301 0.00000 0.00000 0.15364 44 3PY 0.10897 0.00000 -0.06215 0.09355 0.00000 45 3PZ -0.13160 0.00000 -0.13918 0.11524 0.00000 46 4S 0.10990 0.00000 0.34424 -0.27219 0.00000 47 4PX 0.00000 -0.16977 0.00000 0.00000 0.19005 48 4PY 0.12992 0.00000 -0.06278 0.09322 0.00000 49 4PZ -0.11685 0.00000 -0.25463 0.20043 0.00000 50 5D 0 -0.00493 0.00000 -0.02499 0.02747 0.00000 51 5D+1 0.00000 -0.03138 0.00000 0.00000 0.04207 52 5D-1 0.01725 0.00000 -0.01632 0.01449 0.00000 53 5D+2 0.00782 0.00000 -0.01494 0.01796 0.00000 54 5D-2 0.00000 0.01646 0.00000 0.00000 -0.01670 55 4 Al 1S -0.04182 0.00000 -0.00221 -0.00052 0.00000 56 2S 0.17301 0.00000 0.03833 -0.00187 0.00000 57 2PX 0.00000 -0.14826 0.00000 0.00000 0.15651 58 2PY 0.08577 0.00000 -0.11732 0.11833 0.00000 59 2PZ -0.00002 0.00000 0.00004 0.00003 0.00000 60 3S -0.70251 0.00000 0.09944 -0.02268 0.00000 61 3PX 0.00000 0.49701 0.00000 0.00000 -0.57161 62 3PY -0.31204 0.00000 0.43413 -0.40500 0.00000 63 3PZ 0.00007 0.00000 -0.00016 -0.00011 0.00000 64 4S -0.50897 0.00000 -0.48872 0.34089 0.00000 65 4PX 0.00000 0.46664 0.00000 0.00000 -0.65563 66 4PY -0.17317 0.00000 0.82313 -0.69776 0.00000 67 4PZ -0.00001 0.00000 -0.00029 -0.00029 0.00000 68 5D 0 0.03563 0.00000 0.04863 -0.07329 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 70 5D-1 0.00002 0.00000 -0.00001 -0.00007 0.00000 71 5D+2 0.01308 0.00000 -0.02358 0.06481 0.00000 72 5D-2 0.00000 -0.03220 0.00000 0.00000 0.05788 73 5 Cl 1S -0.00791 0.00000 -0.01184 -0.00678 0.00000 74 2S 0.03446 0.00000 0.05360 0.03316 0.00000 75 2PX 0.00000 0.06092 0.00000 0.00000 0.05715 76 2PY -0.04138 0.00000 0.02382 0.03511 0.00000 77 2PZ -0.04861 0.00000 -0.05272 -0.04358 0.00000 78 3S -0.08560 0.00000 -0.12274 -0.06121 0.00000 79 3PX 0.00000 -0.16301 0.00000 0.00000 -0.15364 80 3PY 0.10897 0.00000 -0.06215 -0.09355 0.00000 81 3PZ 0.13160 0.00000 0.13918 0.11524 0.00000 82 4S -0.10990 0.00000 -0.34424 -0.27219 0.00000 83 4PX 0.00000 -0.16977 0.00000 0.00000 -0.19005 84 4PY 0.12992 0.00000 -0.06278 -0.09322 0.00000 85 4PZ 0.11685 0.00000 0.25463 0.20043 0.00000 86 5D 0 0.00493 0.00000 0.02499 0.02747 0.00000 87 5D+1 0.00000 -0.03138 0.00000 0.00000 -0.04207 88 5D-1 0.01725 0.00000 -0.01632 -0.01449 0.00000 89 5D+2 -0.00782 0.00000 0.01494 0.01796 0.00000 90 5D-2 0.00000 -0.01646 0.00000 0.00000 -0.01670 91 6 Cl 1S 0.00791 0.00000 0.01184 -0.00679 0.00000 92 2S -0.03446 0.00000 -0.05359 0.03322 0.00000 93 2PX 0.00000 0.06092 0.00000 0.00000 -0.05714 94 2PY -0.04140 0.00000 0.02381 -0.03505 0.00000 95 2PZ -0.04859 0.00000 -0.05272 0.04360 0.00000 96 3S 0.08561 0.00000 0.12271 -0.06130 0.00000 97 3PX 0.00000 -0.16303 0.00000 0.00000 0.15363 98 3PY 0.10902 0.00000 -0.06213 0.09338 0.00000 99 3PZ 0.13156 0.00000 0.13919 -0.11529 0.00000 100 4S 0.10987 0.00000 0.34409 -0.27264 0.00000 101 4PX 0.00000 -0.16976 0.00000 0.00000 0.19005 102 4PY 0.12997 0.00000 -0.06275 0.09293 0.00000 103 4PZ 0.11680 0.00000 0.25461 -0.20059 0.00000 104 5D 0 -0.00491 0.00000 -0.02500 0.02746 0.00000 105 5D+1 0.00000 0.03137 0.00000 0.00000 -0.04206 106 5D-1 -0.01725 0.00000 0.01631 -0.01445 0.00000 107 5D+2 0.00782 0.00000 -0.01495 0.01796 0.00000 108 5D-2 0.00000 0.01647 0.00000 0.00000 -0.01672 109 7 Br 1S 0.00000 0.07809 0.00000 0.05580 0.00000 110 2S 0.00000 0.44097 0.00000 0.36680 0.00000 111 3PX 0.00000 0.05911 0.00000 0.18435 0.00000 112 3PY -0.21866 0.00000 -0.05596 0.00000 0.21034 113 3PZ 0.00000 0.00003 0.00000 0.00008 0.00000 114 4PX 0.00000 0.14553 0.00000 0.28813 0.00000 115 4PY -0.44401 0.00000 0.06440 0.00000 0.44819 116 4PZ 0.00000 0.00007 0.00000 0.00017 0.00000 117 8 Br 1S 0.00000 -0.07809 0.00000 0.05580 0.00000 118 2S 0.00000 -0.44097 0.00000 0.36680 0.00000 119 3PX 0.00000 0.05911 0.00000 -0.18435 0.00000 120 3PY -0.21866 0.00000 -0.05596 0.00000 -0.21034 121 3PZ 0.00000 -0.00003 0.00000 0.00008 0.00000 122 4PX 0.00000 0.14553 0.00000 -0.28813 0.00000 123 4PY -0.44401 0.00000 0.06440 0.00000 -0.44819 124 4PZ 0.00000 -0.00007 0.00000 0.00017 0.00000 61 62 63 64 65 (A1)--V (B2)--V (A1)--V (A2)--V (B2)--V Eigenvalues -- 0.02922 0.04715 0.08945 0.11972 0.13534 1 1 Al 1S 0.00000 0.00000 -0.03858 0.00000 -0.02159 2 2S 0.00000 -0.00001 0.02486 0.00000 0.02087 3 2PX 0.00000 0.00000 0.00000 0.15568 0.00000 4 2PY -0.00003 0.00003 0.01755 0.00000 0.16621 5 2PZ -0.08628 -0.10934 0.00000 0.00000 -0.00001 6 3S 0.00001 0.00010 -1.30543 0.00000 -0.70641 7 3PX 0.00000 0.00000 0.00000 -0.81997 0.00000 8 3PY 0.00009 -0.00008 -0.06455 0.00000 -0.84805 9 3PZ 0.32027 0.41023 0.00001 0.00000 0.00002 10 4S 0.00016 0.00003 1.41592 0.00000 0.37295 11 4PX 0.00000 0.00000 0.00000 1.23720 0.00000 12 4PY 0.00023 -0.00055 0.03120 0.00000 0.98287 13 4PZ 0.91767 1.27257 -0.00006 0.00000 0.00011 14 5D 0 -0.00007 -0.00003 0.02013 0.00000 0.03560 15 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 16 5D-1 -0.09437 -0.09166 -0.00001 0.00000 -0.00003 17 5D+2 -0.00001 0.00000 -0.01681 0.00000 -0.01165 18 5D-2 0.00000 0.00000 0.00000 0.09454 0.00000 19 2 Cl 1S 0.01087 0.01342 -0.00312 0.00000 -0.00073 20 2S -0.05350 -0.06689 0.01035 0.00000 -0.00160 21 2PX 0.00000 0.00000 0.00000 0.02074 0.00000 22 2PY 0.04439 0.04240 0.00701 0.00000 0.01745 23 2PZ -0.00393 -0.01278 -0.03882 0.00000 -0.03945 24 3S 0.09756 0.11824 -0.04630 0.00000 -0.02508 25 3PX 0.00000 0.00000 0.00000 -0.05694 0.00000 26 3PY -0.11884 -0.11082 -0.01567 0.00000 -0.04467 27 3PZ 0.00715 0.03333 0.11178 0.00000 0.11033 28 4S 0.44913 0.59864 -0.14879 0.00000 -0.07478 29 4PX 0.00000 0.00000 0.00000 -0.11558 0.00000 30 4PY -0.19268 -0.23625 -0.03777 0.00000 -0.13484 31 4PZ 0.11128 0.14801 0.04964 0.00000 0.12698 32 5D 0 0.01446 0.01628 -0.04105 0.00000 -0.06739 33 5D+1 0.00000 0.00000 0.00000 -0.01014 0.00000 34 5D-1 0.01158 0.01894 0.03989 0.00000 0.03631 35 5D+2 0.01372 0.01126 0.00708 0.00000 -0.00283 36 5D-2 0.00000 0.00000 0.00000 0.01238 0.00000 37 3 Cl 1S -0.01088 0.01342 -0.00312 0.00000 0.00074 38 2S 0.05354 -0.06687 0.01035 0.00000 0.00158 39 2PX 0.00000 0.00000 0.00000 -0.02073 0.00000 40 2PY 0.04436 -0.04239 -0.00698 0.00000 0.01742 41 2PZ -0.00399 0.01280 0.03882 0.00000 -0.03945 42 3S -0.09765 0.11815 -0.04634 0.00000 0.02516 43 3PX 0.00000 0.00000 0.00000 0.05691 0.00000 44 3PY -0.11876 0.11080 0.01560 0.00000 -0.04457 45 3PZ 0.00730 -0.03338 -0.11178 0.00000 0.11031 46 4S -0.44941 0.59856 -0.14872 0.00000 0.07477 47 4PX 0.00000 0.00000 0.00000 0.11559 0.00000 48 4PY -0.19255 0.23625 0.03776 0.00000 -0.13472 49 4PZ 0.11156 -0.14805 -0.04965 0.00000 0.12695 50 5D 0 -0.01443 0.01626 -0.04108 0.00000 0.06741 51 5D+1 0.00000 0.00000 0.00000 -0.01014 0.00000 52 5D-1 -0.01158 0.01897 0.03987 0.00000 -0.03624 53 5D+2 -0.01370 0.01125 0.00706 0.00000 0.00286 54 5D-2 0.00000 0.00000 0.00000 0.01238 0.00000 55 4 Al 1S 0.00000 0.00000 -0.03858 0.00000 0.02159 56 2S 0.00000 0.00001 0.02486 0.00000 -0.02087 57 2PX 0.00000 0.00000 0.00000 -0.15568 0.00000 58 2PY 0.00003 0.00003 -0.01755 0.00000 0.16621 59 2PZ -0.08628 0.10934 0.00000 0.00000 0.00001 60 3S 0.00001 -0.00010 -1.30543 0.00000 0.70641 61 3PX 0.00000 0.00000 0.00000 0.81997 0.00000 62 3PY -0.00009 -0.00008 0.06455 0.00000 -0.84805 63 3PZ 0.32027 -0.41023 0.00001 0.00000 -0.00002 64 4S 0.00016 -0.00003 1.41592 0.00000 -0.37295 65 4PX 0.00000 0.00000 0.00000 -1.23720 0.00000 66 4PY -0.00023 -0.00055 -0.03120 0.00000 0.98287 67 4PZ 0.91767 -1.27257 -0.00006 0.00000 -0.00011 68 5D 0 -0.00007 0.00003 0.02013 0.00000 -0.03560 69 5D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 70 5D-1 0.09437 -0.09166 0.00001 0.00000 -0.00003 71 5D+2 -0.00001 0.00000 -0.01681 0.00000 0.01165 72 5D-2 0.00000 0.00000 0.00000 0.09454 0.00000 73 5 Cl 1S -0.01088 -0.01342 -0.00312 0.00000 -0.00074 74 2S 0.05354 0.06687 0.01035 0.00000 -0.00158 75 2PX 0.00000 0.00000 0.00000 0.02073 0.00000 76 2PY -0.04436 -0.04239 0.00698 0.00000 0.01742 77 2PZ -0.00399 -0.01280 0.03882 0.00000 0.03945 78 3S -0.09765 -0.11815 -0.04634 0.00000 -0.02516 79 3PX 0.00000 0.00000 0.00000 -0.05691 0.00000 80 3PY 0.11876 0.11080 -0.01560 0.00000 -0.04457 81 3PZ 0.00730 0.03338 -0.11178 0.00000 -0.11031 82 4S -0.44941 -0.59856 -0.14872 0.00000 -0.07477 83 4PX 0.00000 0.00000 0.00000 -0.11559 0.00000 84 4PY 0.19255 0.23625 -0.03776 0.00000 -0.13472 85 4PZ 0.11156 0.14805 -0.04965 0.00000 -0.12695 86 5D 0 -0.01443 -0.01626 -0.04108 0.00000 -0.06741 87 5D+1 0.00000 0.00000 0.00000 0.01014 0.00000 88 5D-1 0.01158 0.01897 -0.03987 0.00000 -0.03624 89 5D+2 -0.01370 -0.01125 0.00706 0.00000 -0.00286 90 5D-2 0.00000 0.00000 0.00000 0.01238 0.00000 91 6 Cl 1S 0.01087 -0.01342 -0.00312 0.00000 0.00073 92 2S -0.05350 0.06689 0.01035 0.00000 0.00160 93 2PX 0.00000 0.00000 0.00000 -0.02074 0.00000 94 2PY -0.04439 0.04240 -0.00701 0.00000 0.01745 95 2PZ -0.00393 0.01278 -0.03882 0.00000 0.03945 96 3S 0.09756 -0.11824 -0.04630 0.00000 0.02508 97 3PX 0.00000 0.00000 0.00000 0.05694 0.00000 98 3PY 0.11884 -0.11082 0.01567 0.00000 -0.04467 99 3PZ 0.00715 -0.03333 0.11178 0.00000 -0.11033 100 4S 0.44913 -0.59864 -0.14879 0.00000 0.07478 101 4PX 0.00000 0.00000 0.00000 0.11558 0.00000 102 4PY 0.19268 -0.23625 0.03777 0.00000 -0.13484 103 4PZ 0.11128 -0.14801 0.04964 0.00000 -0.12698 104 5D 0 0.01446 -0.01628 -0.04105 0.00000 0.06739 105 5D+1 0.00000 0.00000 0.00000 0.01014 0.00000 106 5D-1 -0.01158 0.01894 -0.03989 0.00000 0.03631 107 5D+2 0.01372 -0.01126 0.00708 0.00000 0.00283 108 5D-2 0.00000 0.00000 0.00000 0.01238 0.00000 109 7 Br 1S 0.00003 0.00000 -0.04021 0.00000 0.00000 110 2S 0.00020 0.00000 -0.36335 0.00000 0.00000 111 3PX 0.00008 0.00000 0.09221 0.00000 0.00000 112 3PY 0.00000 0.00004 0.00000 -0.01798 -0.04446 113 3PZ -0.19294 0.00000 0.00002 0.00000 0.00000 114 4PX 0.00013 0.00000 -0.07046 0.00000 0.00000 115 4PY 0.00000 0.00003 0.00000 0.06274 -0.10809 116 4PZ -0.34463 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00003 0.00000 -0.04021 0.00000 0.00000 118 2S 0.00020 0.00000 -0.36335 0.00000 0.00000 119 3PX -0.00008 0.00000 -0.09221 0.00000 0.00000 120 3PY 0.00000 0.00004 0.00000 0.01798 -0.04446 121 3PZ -0.19294 0.00000 0.00002 0.00000 0.00000 122 4PX -0.00013 0.00000 0.07046 0.00000 0.00000 123 4PY 0.00000 0.00003 0.00000 -0.06274 -0.10809 124 4PZ -0.34463 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 (B1)--V (A1)--V (A1)--V (B2)--V (B2)--V Eigenvalues -- 0.14951 0.16251 0.17930 0.18188 0.21436 1 1 Al 1S 0.00000 0.00000 -0.00086 0.00000 -0.01747 2 2S 0.00000 0.00000 -0.01247 -0.00001 -0.12387 3 2PX 0.16758 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00001 -0.18098 -0.00002 -0.03620 5 2PZ 0.00000 -0.19485 0.00000 0.18538 -0.00002 6 3S 0.00000 0.00003 -0.09496 -0.00019 -1.21248 7 3PX -0.88814 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00003 1.02519 0.00009 0.35759 9 3PZ 0.00000 1.07301 -0.00002 -1.04113 0.00014 10 4S 0.00000 0.00001 0.05085 0.00044 3.61554 11 4PX 1.00052 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00003 -1.01870 -0.00029 -2.30449 13 4PZ 0.00000 -0.76701 0.00001 1.31728 0.00017 14 5D 0 0.00000 -0.00004 -0.00072 0.00003 0.10304 15 5D+1 0.00001 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.08401 0.00001 0.08650 -0.00001 17 5D+2 0.00000 -0.00003 0.02424 0.00002 0.12362 18 5D-2 -0.02273 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 0.00155 -0.00436 0.00152 -0.00575 20 2S 0.00000 -0.01202 0.01345 -0.00461 0.02409 21 2PX 0.01693 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.01956 -0.04339 -0.03211 -0.04961 23 2PZ 0.00000 -0.04172 0.00895 0.04022 -0.03511 24 3S 0.00000 -0.00112 -0.06878 0.02444 -0.06915 25 3PX -0.05311 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.04810 0.13682 0.09626 0.14168 27 3PZ 0.00000 0.11469 -0.01661 -0.11187 0.11572 28 4S 0.00000 -0.00224 0.09814 0.21510 -0.18099 29 4PX -0.04784 0.00000 0.00000 0.00000 0.00000 30 4PY 0.00000 -0.14378 0.07217 0.05111 0.26709 31 4PZ 0.00000 0.23821 -0.12507 -0.19944 -0.07834 32 5D 0 0.00000 -0.03095 0.04728 0.03703 -0.04407 33 5D+1 -0.02802 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.07399 -0.01562 -0.07420 -0.01688 35 5D+2 0.00000 0.02812 0.00017 -0.03524 0.00155 36 5D-2 0.01198 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 -0.00155 -0.00436 0.00151 0.00576 38 2S 0.00000 0.01202 0.01346 -0.00461 -0.02413 39 2PX 0.01693 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.01954 0.04339 0.03212 -0.04959 41 2PZ 0.00000 -0.04175 -0.00895 -0.04023 -0.03509 42 3S 0.00000 0.00112 -0.06889 0.02438 0.06918 43 3PX -0.05313 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.04805 -0.13683 -0.09630 0.14159 45 3PZ 0.00000 0.11477 0.01661 0.11189 0.11568 46 4S 0.00000 0.00223 0.09818 0.21523 0.18150 47 4PX -0.04783 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 -0.14373 -0.07208 -0.05100 0.26728 49 4PZ 0.00000 0.23832 0.12501 0.19951 -0.07860 50 5D 0 0.00000 0.03104 0.04727 0.03710 0.04405 51 5D+1 0.02803 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 -0.07399 -0.01556 -0.07420 0.01692 53 5D+2 0.00000 -0.02809 0.00018 -0.03522 -0.00158 54 5D-2 -0.01196 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 -0.00086 0.00000 0.01747 56 2S 0.00000 0.00000 -0.01247 0.00001 0.12387 57 2PX 0.16758 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00001 0.18098 -0.00002 -0.03620 59 2PZ 0.00000 -0.19485 0.00000 -0.18538 0.00002 60 3S 0.00000 0.00003 -0.09496 0.00019 1.21248 61 3PX -0.88814 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00003 -1.02519 0.00009 0.35759 63 3PZ 0.00000 1.07301 -0.00002 1.04113 -0.00014 64 4S 0.00000 0.00001 0.05085 -0.00044 -3.61554 65 4PX 1.00052 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00003 1.01870 -0.00029 -2.30449 67 4PZ 0.00000 -0.76701 0.00001 -1.31728 -0.00017 68 5D 0 0.00000 -0.00004 -0.00072 -0.00003 -0.10304 69 5D+1 0.00001 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.08401 -0.00001 0.08650 -0.00001 71 5D+2 0.00000 -0.00003 0.02424 -0.00002 -0.12362 72 5D-2 0.02273 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 -0.00155 -0.00436 -0.00151 -0.00576 74 2S 0.00000 0.01202 0.01346 0.00461 0.02413 75 2PX 0.01693 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 -0.01954 -0.04339 0.03212 -0.04959 77 2PZ 0.00000 -0.04175 -0.00895 0.04023 0.03509 78 3S 0.00000 0.00112 -0.06889 -0.02438 -0.06918 79 3PX -0.05313 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.04805 0.13683 -0.09630 0.14159 81 3PZ 0.00000 0.11477 0.01661 -0.11189 -0.11568 82 4S 0.00000 0.00223 0.09818 -0.21523 -0.18150 83 4PX -0.04783 0.00000 0.00000 0.00000 0.00000 84 4PY 0.00000 0.14373 0.07208 -0.05100 0.26728 85 4PZ 0.00000 0.23832 0.12501 -0.19951 0.07860 86 5D 0 0.00000 0.03104 0.04727 -0.03710 -0.04405 87 5D+1 0.02803 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.07399 0.01556 -0.07420 0.01692 89 5D+2 0.00000 -0.02809 0.00018 0.03522 0.00158 90 5D-2 0.01196 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00155 -0.00436 -0.00152 0.00575 92 2S 0.00000 -0.01202 0.01345 0.00461 -0.02409 93 2PX 0.01693 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.01956 0.04339 -0.03211 -0.04961 95 2PZ 0.00000 -0.04172 0.00895 -0.04022 0.03511 96 3S 0.00000 -0.00112 -0.06878 -0.02444 0.06915 97 3PX -0.05311 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.04810 -0.13682 0.09626 0.14168 99 3PZ 0.00000 0.11469 -0.01661 0.11187 -0.11572 100 4S 0.00000 -0.00224 0.09814 -0.21510 0.18099 101 4PX -0.04784 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.14378 -0.07217 0.05111 0.26709 103 4PZ 0.00000 0.23821 -0.12507 0.19944 0.07834 104 5D 0 0.00000 -0.03095 0.04728 -0.03703 0.04407 105 5D+1 -0.02802 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 -0.07399 0.01562 -0.07420 -0.01688 107 5D+2 0.00000 0.02812 0.00017 0.03524 -0.00155 108 5D-2 -0.01198 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.02743 0.00000 -0.01362 0.00000 0.00000 110 2S 0.34715 -0.00004 -0.30055 0.00000 0.00000 111 3PX -0.15467 0.00003 0.12345 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 -0.18463 113 3PZ -0.00001 -0.00265 0.00002 0.00000 0.00000 114 4PX -0.14126 0.00000 0.02015 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 -0.00004 -0.42142 116 4PZ 0.00000 0.10839 0.00000 0.00000 0.00000 117 8 Br 1S -0.02743 0.00000 -0.01362 0.00000 0.00000 118 2S -0.34715 -0.00004 -0.30055 0.00000 0.00000 119 3PX -0.15467 -0.00003 -0.12345 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 -0.18463 121 3PZ 0.00001 -0.00265 0.00002 0.00000 0.00000 122 4PX -0.14126 0.00000 -0.02015 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 -0.00004 -0.42142 124 4PZ 0.00000 0.10839 0.00000 0.00000 0.00000 71 72 73 74 75 (A1)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 0.32016 0.32839 0.32972 0.33800 0.34031 1 1 Al 1S 0.00045 0.00000 0.00000 -0.00186 0.00000 2 2S -0.00310 -0.00001 0.00001 -0.04509 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.02579 0.00001 0.00000 0.01168 0.00000 5 2PZ -0.00002 -0.03150 -0.02183 0.00000 0.00000 6 3S 0.00669 -0.00006 0.00004 -0.30024 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 8 3PY -0.17655 -0.00017 0.00002 -0.21685 0.00000 9 3PZ 0.00018 0.45120 0.35645 -0.00002 0.00000 10 4S -0.07568 -0.00015 0.00007 -0.25660 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 12 4PY 0.00783 -0.00001 -0.00001 -0.19123 0.00000 13 4PZ 0.00006 0.16688 0.22986 0.00002 0.00000 14 5D 0 0.06761 0.00000 0.00019 -0.45717 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.47530 16 5D-1 0.00005 0.46488 0.42328 0.00023 0.00000 17 5D+2 0.59994 0.00002 -0.00015 -0.04170 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00700 0.01069 0.01518 0.01297 0.00000 20 2S -0.01962 -0.04860 -0.05426 -0.04811 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 -0.07969 22 2PY -0.04189 -0.05676 -0.05099 -0.01694 0.00000 23 2PZ -0.00748 0.04813 0.05501 0.08041 0.00000 24 3S 0.11893 0.11862 0.21856 0.18078 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.27734 26 3PY 0.14592 0.22221 0.19910 0.08625 0.00000 27 3PZ 0.01247 -0.21374 -0.23457 -0.31937 0.00000 28 4S -0.04063 0.23416 0.11591 0.12405 0.00000 29 4PX 0.00000 0.00000 0.00000 0.00000 -0.15532 30 4PY -0.10545 -0.39920 -0.35783 -0.28244 0.00000 31 4PZ 0.12467 0.59156 0.56032 0.58970 0.00000 32 5D 0 -0.07717 -0.09712 -0.08530 -0.00738 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.07852 34 5D-1 -0.03537 0.06353 0.04969 0.09632 0.00000 35 5D+2 -0.00445 0.00019 -0.00079 0.04372 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.06573 37 3 Cl 1S 0.00699 0.01068 -0.01519 0.01296 0.00000 38 2S -0.01957 -0.04857 0.05429 -0.04809 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.07971 40 2PY 0.04185 0.05675 -0.05101 0.01688 0.00000 41 2PZ 0.00750 -0.04809 0.05506 -0.08039 0.00000 42 3S 0.11874 0.11851 -0.21874 0.18065 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.27739 44 3PY -0.14578 -0.22215 0.19917 -0.08605 0.00000 45 3PZ -0.01259 0.21360 -0.23476 0.31930 0.00000 46 4S -0.04074 0.23409 -0.11590 0.12408 0.00000 47 4PX 0.00000 0.00000 0.00000 0.00000 0.15535 48 4PY 0.10510 0.39883 -0.35780 0.28210 0.00000 49 4PZ -0.12420 -0.59135 0.56076 -0.58963 0.00000 50 5D 0 -0.07706 -0.09717 0.08540 -0.00743 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 -0.07857 52 5D-1 -0.03548 0.06340 -0.04963 0.09632 0.00000 53 5D+2 -0.00444 0.00014 0.00080 0.04368 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.06571 55 4 Al 1S 0.00045 0.00000 0.00000 -0.00186 0.00000 56 2S -0.00310 0.00001 0.00001 -0.04509 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.02579 0.00001 0.00000 -0.01168 0.00000 59 2PZ -0.00002 0.03150 -0.02183 0.00000 0.00000 60 3S 0.00669 0.00006 0.00004 -0.30024 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 62 3PY 0.17655 -0.00017 -0.00002 0.21685 0.00000 63 3PZ 0.00018 -0.45120 0.35645 -0.00002 0.00000 64 4S -0.07568 0.00015 0.00007 -0.25660 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 66 4PY -0.00783 -0.00001 0.00001 0.19123 0.00000 67 4PZ 0.00006 -0.16688 0.22986 0.00002 0.00000 68 5D 0 0.06761 0.00000 0.00019 -0.45717 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.47530 70 5D-1 -0.00005 0.46488 -0.42328 -0.00023 0.00000 71 5D+2 0.59994 -0.00002 -0.00015 -0.04170 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00699 -0.01068 -0.01519 0.01296 0.00000 74 2S -0.01957 0.04857 0.05429 -0.04809 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.07971 76 2PY -0.04185 0.05675 0.05101 -0.01688 0.00000 77 2PZ 0.00750 0.04809 0.05506 -0.08039 0.00000 78 3S 0.11874 -0.11851 -0.21874 0.18065 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 -0.27739 80 3PY 0.14578 -0.22215 -0.19917 0.08605 0.00000 81 3PZ -0.01259 -0.21360 -0.23476 0.31930 0.00000 82 4S -0.04074 -0.23409 -0.11590 0.12408 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 0.15535 84 4PY -0.10510 0.39883 0.35780 -0.28210 0.00000 85 4PZ -0.12420 0.59135 0.56076 -0.58963 0.00000 86 5D 0 -0.07706 0.09717 0.08540 -0.00743 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 -0.07857 88 5D-1 0.03548 0.06340 0.04963 -0.09632 0.00000 89 5D+2 -0.00444 -0.00014 0.00080 0.04368 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 -0.06571 91 6 Cl 1S 0.00700 -0.01069 0.01518 0.01297 0.00000 92 2S -0.01962 0.04860 -0.05426 -0.04811 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 -0.07969 94 2PY 0.04189 -0.05676 0.05099 0.01694 0.00000 95 2PZ -0.00748 -0.04813 0.05501 0.08041 0.00000 96 3S 0.11893 -0.11862 0.21856 0.18078 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.27734 98 3PY -0.14592 0.22221 -0.19910 -0.08625 0.00000 99 3PZ 0.01247 0.21374 -0.23457 -0.31937 0.00000 100 4S -0.04063 -0.23416 0.11591 0.12405 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 -0.15532 102 4PY 0.10545 -0.39920 0.35783 0.28244 0.00000 103 4PZ 0.12467 -0.59156 0.56032 0.58970 0.00000 104 5D 0 -0.07717 0.09712 -0.08530 -0.00738 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 -0.07852 106 5D-1 0.03537 0.06353 -0.04969 -0.09632 0.00000 107 5D+2 -0.00445 -0.00019 -0.00079 0.04372 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 -0.06573 109 7 Br 1S -0.00681 0.00000 0.00001 -0.02646 -0.00001 110 2S -0.01662 0.00000 0.00002 -0.09983 -0.00004 111 3PX 0.26799 0.00000 -0.00014 0.02120 0.00005 112 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PZ -0.00001 0.00000 0.18367 0.00003 0.42636 114 4PX -0.19820 0.00000 0.00014 -0.19405 -0.00010 115 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000 116 4PZ -0.00002 0.00000 -0.19161 -0.00005 -0.31365 117 8 Br 1S -0.00681 0.00000 0.00001 -0.02646 0.00001 118 2S -0.01662 0.00000 0.00002 -0.09983 0.00004 119 3PX -0.26799 0.00000 0.00014 -0.02120 0.00005 120 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 121 3PZ -0.00001 0.00000 0.18367 0.00003 -0.42636 122 4PX 0.19820 0.00000 -0.00014 0.19405 -0.00010 123 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000 124 4PZ -0.00002 0.00000 -0.19161 -0.00005 0.31365 76 77 78 79 80 (B2)--V (A2)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 0.34116 0.34780 0.41248 0.43200 0.43428 1 1 Al 1S -0.00540 0.00000 -0.00581 0.00000 0.00000 2 2S -0.06054 0.00000 -0.02281 0.00000 0.00000 3 2PX 0.00000 0.00001 0.00000 0.01282 -0.04099 4 2PY 0.01020 0.00000 0.00031 0.00000 0.00000 5 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 6 3S -0.51747 0.00000 -0.31848 0.00000 0.00000 7 3PX 0.00000 -0.00002 0.00000 -0.04241 0.32554 8 3PY -0.18589 0.00000 0.01787 0.00000 0.00000 9 3PZ -0.00013 0.00000 -0.00009 0.00000 0.00000 10 4S 0.03956 0.00000 0.88211 0.00000 0.00000 11 4PX 0.00000 0.00013 0.00000 -0.31904 0.02532 12 4PY -0.34271 0.00000 -0.58943 0.00000 0.00000 13 4PZ -0.00009 0.00000 -0.00005 0.00000 0.00000 14 5D 0 -0.41605 0.00000 -0.30877 0.00000 0.00000 15 5D+1 0.00000 0.60986 0.00000 0.00022 0.00154 16 5D-1 -0.00001 0.00000 0.00011 0.00000 0.00000 17 5D+2 0.10034 0.00000 -0.48494 0.00000 0.00000 18 5D-2 0.00000 -0.00020 0.00000 0.70054 -0.59475 19 2 Cl 1S 0.01048 0.00000 -0.01082 0.00000 0.00000 20 2S -0.04484 0.00000 0.01440 0.00000 0.00000 21 2PX 0.00000 -0.07311 0.00000 -0.04623 -0.07350 22 2PY -0.03322 0.00000 -0.02477 0.00000 0.00000 23 2PZ 0.07745 0.00000 -0.04666 0.00000 0.00000 24 3S 0.12579 0.00000 -0.23867 0.00000 0.00000 25 3PX 0.00000 0.24988 0.00000 0.18771 0.27483 26 3PY 0.14407 0.00000 0.10903 0.00000 0.00000 27 3PZ -0.31410 0.00000 0.17835 0.00000 0.00000 28 4S 0.18118 0.00000 0.26646 0.00000 0.00000 29 4PX 0.00000 -0.10909 0.00000 -0.22532 -0.26538 30 4PY -0.31716 0.00000 -0.16899 0.00000 0.00000 31 4PZ 0.62368 0.00000 -0.14974 0.00000 0.00000 32 5D 0 -0.03425 0.00000 0.06069 0.00000 0.00000 33 5D+1 0.00000 -0.10006 0.00000 0.09510 -0.05472 34 5D-1 0.09368 0.00000 0.09578 0.00000 0.00000 35 5D+2 0.04464 0.00000 0.03784 0.00000 0.00000 36 5D-2 0.00000 0.07513 0.00000 -0.01832 -0.00235 37 3 Cl 1S -0.01049 0.00000 0.01084 0.00000 0.00000 38 2S 0.04487 0.00000 -0.01441 0.00000 0.00000 39 2PX 0.00000 -0.07312 0.00000 0.04622 -0.07416 40 2PY -0.03322 0.00000 -0.02477 0.00000 0.00000 41 2PZ 0.07749 0.00000 -0.04663 0.00000 0.00000 42 3S -0.12591 0.00000 0.23893 0.00000 0.00000 43 3PX 0.00000 0.24991 0.00000 -0.18771 0.27746 44 3PY 0.14405 0.00000 0.10903 0.00000 0.00000 45 3PZ -0.31431 0.00000 0.17820 0.00000 0.00000 46 4S -0.18122 0.00000 -0.26682 0.00000 0.00000 47 4PX 0.00000 -0.10909 0.00000 0.22535 -0.26889 48 4PY -0.31710 0.00000 -0.16904 0.00000 0.00000 49 4PZ 0.62413 0.00000 -0.14942 0.00000 0.00000 50 5D 0 0.03437 0.00000 -0.06056 0.00000 0.00000 51 5D+1 0.00000 0.10007 0.00000 0.09514 0.05394 52 5D-1 -0.09370 0.00000 -0.09587 0.00000 0.00000 53 5D+2 -0.04460 0.00000 -0.03781 0.00000 0.00000 54 5D-2 0.00000 -0.07508 0.00000 -0.01830 0.00284 55 4 Al 1S 0.00540 0.00000 0.00581 0.00000 0.00000 56 2S 0.06054 0.00000 0.02281 0.00000 0.00000 57 2PX 0.00000 -0.00001 0.00000 -0.01282 -0.04099 58 2PY 0.01020 0.00000 0.00031 0.00000 0.00000 59 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 60 3S 0.51747 0.00000 0.31848 0.00000 0.00000 61 3PX 0.00000 0.00002 0.00000 0.04241 0.32554 62 3PY -0.18589 0.00000 0.01787 0.00000 0.00000 63 3PZ 0.00013 0.00000 0.00009 0.00000 0.00000 64 4S -0.03956 0.00000 -0.88211 0.00000 0.00000 65 4PX 0.00000 -0.00013 0.00000 0.31904 0.02532 66 4PY -0.34271 0.00000 -0.58943 0.00000 0.00000 67 4PZ 0.00009 0.00000 0.00005 0.00000 0.00000 68 5D 0 0.41605 0.00000 0.30877 0.00000 0.00000 69 5D+1 0.00000 -0.60986 0.00000 -0.00022 0.00154 70 5D-1 -0.00001 0.00000 0.00011 0.00000 0.00000 71 5D+2 -0.10034 0.00000 0.48494 0.00000 0.00000 72 5D-2 0.00000 -0.00020 0.00000 0.70054 0.59475 73 5 Cl 1S 0.01049 0.00000 -0.01084 0.00000 0.00000 74 2S -0.04487 0.00000 0.01441 0.00000 0.00000 75 2PX 0.00000 0.07312 0.00000 -0.04622 -0.07416 76 2PY -0.03322 0.00000 -0.02477 0.00000 0.00000 77 2PZ -0.07749 0.00000 0.04663 0.00000 0.00000 78 3S 0.12591 0.00000 -0.23893 0.00000 0.00000 79 3PX 0.00000 -0.24991 0.00000 0.18771 0.27746 80 3PY 0.14405 0.00000 0.10903 0.00000 0.00000 81 3PZ 0.31431 0.00000 -0.17820 0.00000 0.00000 82 4S 0.18122 0.00000 0.26682 0.00000 0.00000 83 4PX 0.00000 0.10909 0.00000 -0.22535 -0.26889 84 4PY -0.31710 0.00000 -0.16904 0.00000 0.00000 85 4PZ -0.62413 0.00000 0.14942 0.00000 0.00000 86 5D 0 -0.03437 0.00000 0.06056 0.00000 0.00000 87 5D+1 0.00000 -0.10007 0.00000 -0.09514 0.05394 88 5D-1 -0.09370 0.00000 -0.09587 0.00000 0.00000 89 5D+2 0.04460 0.00000 0.03781 0.00000 0.00000 90 5D-2 0.00000 -0.07508 0.00000 -0.01830 -0.00284 91 6 Cl 1S -0.01048 0.00000 0.01082 0.00000 0.00000 92 2S 0.04484 0.00000 -0.01440 0.00000 0.00000 93 2PX 0.00000 0.07311 0.00000 0.04623 -0.07350 94 2PY -0.03322 0.00000 -0.02477 0.00000 0.00000 95 2PZ -0.07745 0.00000 0.04666 0.00000 0.00000 96 3S -0.12579 0.00000 0.23867 0.00000 0.00000 97 3PX 0.00000 -0.24988 0.00000 -0.18771 0.27483 98 3PY 0.14407 0.00000 0.10903 0.00000 0.00000 99 3PZ 0.31410 0.00000 -0.17835 0.00000 0.00000 100 4S -0.18118 0.00000 -0.26646 0.00000 0.00000 101 4PX 0.00000 0.10909 0.00000 0.22532 -0.26538 102 4PY -0.31716 0.00000 -0.16899 0.00000 0.00000 103 4PZ -0.62368 0.00000 0.14974 0.00000 0.00000 104 5D 0 0.03425 0.00000 -0.06069 0.00000 0.00000 105 5D+1 0.00000 0.10006 0.00000 -0.09510 -0.05472 106 5D-1 0.09368 0.00000 0.09578 0.00000 0.00000 107 5D+2 -0.04464 0.00000 -0.03784 0.00000 0.00000 108 5D-2 0.00000 0.07513 0.00000 -0.01832 0.00235 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.07225 110 2S 0.00000 0.00000 0.00000 0.00000 0.26084 111 3PX 0.00000 0.00000 0.00000 0.00000 -0.35645 112 3PY -0.10578 -0.00009 0.23339 -0.01457 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 114 4PX 0.00000 0.00000 0.00000 0.00000 0.77308 115 4PY -0.03758 0.00015 -0.40343 -0.44710 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00120 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07225 118 2S 0.00000 0.00000 0.00000 0.00000 -0.26084 119 3PX 0.00000 0.00000 0.00000 0.00000 -0.35645 120 3PY -0.10578 0.00009 0.23339 0.01457 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00097 122 4PX 0.00000 0.00000 0.00000 0.00000 0.77308 123 4PY -0.03758 -0.00015 -0.40343 0.44710 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00120 81 82 83 84 85 (B1)--V (A1)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 0.43574 0.45081 0.45510 0.46125 0.48467 1 1 Al 1S 0.00000 -0.00725 0.00000 -0.00001 0.00000 2 2S 0.00000 -0.02966 0.00000 -0.00003 -0.00001 3 2PX 0.00014 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.02108 0.00000 -0.00003 0.00000 5 2PZ 0.00000 -0.00002 0.00000 0.01430 -0.00232 6 3S 0.00000 -0.47874 0.00000 -0.00039 0.00003 7 3PX -0.00113 0.00000 0.00001 0.00000 0.00000 8 3PY 0.00000 0.16062 0.00000 0.00021 0.00001 9 3PZ 0.00000 0.00020 0.00000 -0.19795 -0.01397 10 4S 0.00000 -0.35219 0.00000 -0.00016 0.00010 11 4PX -0.00007 0.00000 -0.00004 0.00000 0.00000 12 4PY 0.00000 0.16036 0.00000 0.00004 -0.00001 13 4PZ 0.00000 0.00004 0.00000 -0.06412 -0.05476 14 5D 0 0.00000 0.07944 0.00000 0.00003 0.00002 15 5D+1 0.44983 0.00000 0.27097 0.00000 0.00000 16 5D-1 0.00000 0.00018 0.00000 -0.32314 -0.19858 17 5D+2 0.00000 0.17123 0.00000 0.00011 -0.00006 18 5D-2 0.00200 0.00000 -0.00009 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.01234 0.00000 0.01800 0.00709 20 2S 0.00000 0.01075 0.00000 -0.01322 -0.00393 21 2PX 0.09789 0.00000 0.13524 0.00000 0.00000 22 2PY 0.00000 -0.06244 0.00000 -0.10453 -0.12850 23 2PZ 0.00000 0.01481 0.00000 -0.03153 -0.05819 24 3S 0.00000 -0.29351 0.00000 0.43379 0.17498 25 3PX -0.39376 0.00000 -0.53420 0.00000 0.00000 26 3PY 0.00000 0.24712 0.00000 0.40123 0.50195 27 3PZ 0.00000 -0.07001 0.00000 0.14225 0.23662 28 4S 0.00000 0.43523 0.00000 -0.65618 -0.27442 29 4PX 0.51591 0.00000 0.64161 0.00000 0.00000 30 4PY 0.00000 -0.34218 0.00000 -0.34574 -0.53327 31 4PZ 0.00000 0.18014 0.00000 -0.37914 -0.36699 32 5D 0 0.00000 -0.04909 0.00000 0.11065 0.08032 33 5D+1 -0.10548 0.00000 -0.07747 0.00000 0.00000 34 5D-1 0.00000 0.03136 0.00000 -0.04381 0.00123 35 5D+2 0.00000 0.00825 0.00000 0.00488 0.01730 36 5D-2 0.06407 0.00000 0.05006 0.00000 0.00000 37 3 Cl 1S 0.00000 -0.01231 0.00000 -0.01801 0.00708 38 2S 0.00000 0.01073 0.00000 0.01324 -0.00392 39 2PX -0.09737 0.00000 0.13524 0.00000 0.00000 40 2PY 0.00000 0.06257 0.00000 -0.10450 0.12856 41 2PZ 0.00000 -0.01481 0.00000 -0.03155 0.05820 42 3S 0.00000 -0.29288 0.00000 -0.43413 0.17477 43 3PX 0.39181 0.00000 -0.53420 0.00000 0.00000 44 3PY 0.00000 -0.24763 0.00000 0.40111 -0.50222 45 3PZ 0.00000 0.06999 0.00000 0.14236 -0.23662 46 4S 0.00000 0.43431 0.00000 0.65666 -0.27409 47 4PX -0.51402 0.00000 0.64159 0.00000 0.00000 48 4PY 0.00000 0.34255 0.00000 -0.34568 0.53369 49 4PZ 0.00000 -0.17981 0.00000 -0.37941 0.36690 50 5D 0 0.00000 -0.04895 0.00000 -0.11078 0.08031 51 5D+1 -0.10589 0.00000 0.07748 0.00000 0.00000 52 5D-1 0.00000 0.03125 0.00000 0.04373 0.00134 53 5D+2 0.00000 0.00824 0.00000 -0.00491 0.01733 54 5D-2 0.06401 0.00000 -0.05003 0.00000 0.00000 55 4 Al 1S 0.00000 -0.00725 0.00000 -0.00001 0.00000 56 2S 0.00000 -0.02966 0.00000 -0.00003 0.00001 57 2PX 0.00014 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.02108 0.00000 0.00003 0.00000 59 2PZ 0.00000 -0.00002 0.00000 0.01430 0.00232 60 3S 0.00000 -0.47874 0.00000 -0.00039 -0.00003 61 3PX -0.00113 0.00000 -0.00001 0.00000 0.00000 62 3PY 0.00000 -0.16062 0.00000 -0.00021 0.00001 63 3PZ 0.00000 0.00020 0.00000 -0.19795 0.01397 64 4S 0.00000 -0.35219 0.00000 -0.00016 -0.00010 65 4PX -0.00007 0.00000 0.00004 0.00000 0.00000 66 4PY 0.00000 -0.16036 0.00000 -0.00004 -0.00001 67 4PZ 0.00000 0.00004 0.00000 -0.06412 0.05476 68 5D 0 0.00000 0.07944 0.00000 0.00003 -0.00002 69 5D+1 0.44983 0.00000 -0.27097 0.00000 0.00000 70 5D-1 0.00000 -0.00018 0.00000 0.32314 -0.19858 71 5D+2 0.00000 0.17123 0.00000 0.00011 0.00006 72 5D-2 -0.00200 0.00000 -0.00009 0.00000 0.00000 73 5 Cl 1S 0.00000 -0.01231 0.00000 -0.01801 -0.00708 74 2S 0.00000 0.01073 0.00000 0.01324 0.00392 75 2PX -0.09737 0.00000 -0.13524 0.00000 0.00000 76 2PY 0.00000 -0.06257 0.00000 0.10450 0.12856 77 2PZ 0.00000 -0.01481 0.00000 -0.03155 -0.05820 78 3S 0.00000 -0.29288 0.00000 -0.43413 -0.17477 79 3PX 0.39181 0.00000 0.53420 0.00000 0.00000 80 3PY 0.00000 0.24763 0.00000 -0.40111 -0.50222 81 3PZ 0.00000 0.06999 0.00000 0.14236 0.23662 82 4S 0.00000 0.43431 0.00000 0.65666 0.27409 83 4PX -0.51402 0.00000 -0.64159 0.00000 0.00000 84 4PY 0.00000 -0.34255 0.00000 0.34568 0.53369 85 4PZ 0.00000 -0.17981 0.00000 -0.37941 -0.36690 86 5D 0 0.00000 -0.04895 0.00000 -0.11078 -0.08031 87 5D+1 -0.10589 0.00000 -0.07748 0.00000 0.00000 88 5D-1 0.00000 -0.03125 0.00000 -0.04373 0.00134 89 5D+2 0.00000 0.00824 0.00000 -0.00491 -0.01733 90 5D-2 -0.06401 0.00000 -0.05003 0.00000 0.00000 91 6 Cl 1S 0.00000 -0.01234 0.00000 0.01800 -0.00709 92 2S 0.00000 0.01075 0.00000 -0.01322 0.00393 93 2PX 0.09789 0.00000 -0.13524 0.00000 0.00000 94 2PY 0.00000 0.06244 0.00000 0.10453 -0.12850 95 2PZ 0.00000 0.01481 0.00000 -0.03153 0.05819 96 3S 0.00000 -0.29351 0.00000 0.43379 -0.17498 97 3PX -0.39376 0.00000 0.53420 0.00000 0.00000 98 3PY 0.00000 -0.24712 0.00000 -0.40123 0.50195 99 3PZ 0.00000 -0.07001 0.00000 0.14225 -0.23662 100 4S 0.00000 0.43523 0.00000 -0.65618 0.27442 101 4PX 0.51591 0.00000 -0.64161 0.00000 0.00000 102 4PY 0.00000 0.34218 0.00000 0.34574 -0.53327 103 4PZ 0.00000 0.18014 0.00000 -0.37914 0.36699 104 5D 0 0.00000 -0.04909 0.00000 0.11065 -0.08032 105 5D+1 -0.10548 0.00000 0.07747 0.00000 0.00000 106 5D-1 0.00000 -0.03136 0.00000 0.04381 0.00123 107 5D+2 0.00000 0.00825 0.00000 0.00488 -0.01730 108 5D-2 -0.06407 0.00000 0.05006 0.00000 0.00000 109 7 Br 1S -0.00025 0.05334 0.00000 0.00004 0.00000 110 2S -0.00090 0.31475 0.00000 0.00018 0.00000 111 3PX 0.00125 -0.71245 0.00000 -0.00052 0.00000 112 3PY 0.00000 0.00000 0.00005 0.00000 0.00001 113 3PZ -0.28209 -0.00017 0.00000 0.18870 0.00000 114 4PX -0.00270 0.99830 0.00000 0.00075 0.00000 115 4PY 0.00000 0.00000 -0.00005 0.00000 -0.00001 116 4PZ 0.32468 0.00020 0.00000 -0.18075 0.00000 117 8 Br 1S 0.00025 0.05334 0.00000 0.00004 0.00000 118 2S 0.00090 0.31475 0.00000 0.00018 0.00000 119 3PX 0.00125 0.71245 0.00000 0.00052 0.00000 120 3PY 0.00000 0.00000 -0.00005 0.00000 0.00001 121 3PZ 0.28209 -0.00017 0.00000 0.18870 0.00000 122 4PX -0.00270 -0.99830 0.00000 -0.00075 0.00000 123 4PY 0.00000 0.00000 0.00005 0.00000 -0.00001 124 4PZ -0.32468 0.00020 0.00000 -0.18075 0.00000 86 87 88 89 90 (A1)--V (B1)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 0.50128 0.50687 0.53933 0.55140 0.55991 1 1 Al 1S -0.00398 0.00000 -0.00254 0.00000 0.00000 2 2S -0.03943 0.00000 -0.05402 0.00000 0.00000 3 2PX 0.00000 -0.02809 0.00000 -0.00256 0.00000 4 2PY -0.05715 0.00000 -0.01846 0.00000 0.00000 5 2PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 6 3S -0.34020 0.00000 -0.34950 0.00000 0.00000 7 3PX 0.00000 0.06157 0.00000 0.06163 0.00002 8 3PY 0.31236 0.00000 0.17250 0.00000 0.00000 9 3PZ 0.00001 0.00000 0.00001 0.00000 0.00000 10 4S 0.36327 0.00000 0.79817 0.00000 0.00000 11 4PX 0.00000 -0.29314 0.00000 -0.68555 0.00002 12 4PY -0.32634 0.00000 -0.12885 0.00000 0.00000 13 4PZ -0.00019 0.00000 -0.00007 0.00000 0.00000 14 5D 0 0.44402 0.00000 0.38101 0.00000 0.00000 15 5D+1 0.00000 -0.00009 0.00000 0.00004 0.16586 16 5D-1 -0.00012 0.00000 -0.00007 0.00000 0.00000 17 5D+2 0.01057 0.00000 -0.50306 0.00000 0.00000 18 5D-2 0.00000 -0.46053 0.00000 0.23673 -0.00005 19 2 Cl 1S 0.00541 0.00000 0.01040 0.00000 0.00000 20 2S 0.00429 0.00000 0.00437 0.00000 0.00000 21 2PX 0.00000 0.09511 0.00000 0.13243 -0.08880 22 2PY 0.03909 0.00000 -0.02675 0.00000 0.00000 23 2PZ 0.11455 0.00000 0.07681 0.00000 0.00000 24 3S 0.15711 0.00000 0.29053 0.00000 0.00000 25 3PX 0.00000 -0.38661 0.00000 -0.53158 0.34815 26 3PY -0.17300 0.00000 0.09491 0.00000 0.00000 27 3PZ -0.44319 0.00000 -0.28858 0.00000 0.00000 28 4S -0.30711 0.00000 -0.60085 0.00000 0.00000 29 4PX 0.00000 0.53898 0.00000 0.71713 -0.38480 30 4PY 0.38383 0.00000 0.03326 0.00000 0.00000 31 4PZ 0.37026 0.00000 0.10520 0.00000 0.00000 32 5D 0 -0.02717 0.00000 0.06275 0.00000 0.00000 33 5D+1 0.00000 -0.11128 0.00000 -0.01225 -0.03165 34 5D-1 -0.10579 0.00000 -0.06415 0.00000 0.00000 35 5D+2 -0.08038 0.00000 -0.06174 0.00000 0.00000 36 5D-2 0.00000 0.02368 0.00000 0.03728 -0.00543 37 3 Cl 1S 0.00540 0.00000 -0.01039 0.00000 0.00000 38 2S 0.00429 0.00000 -0.00437 0.00000 0.00000 39 2PX 0.00000 0.09510 0.00000 -0.13241 0.08882 40 2PY -0.03903 0.00000 -0.02678 0.00000 0.00000 41 2PZ -0.11449 0.00000 0.07680 0.00000 0.00000 42 3S 0.15692 0.00000 -0.29036 0.00000 0.00000 43 3PX 0.00000 -0.38656 0.00000 0.53152 -0.34822 44 3PY 0.17278 0.00000 0.09502 0.00000 0.00000 45 3PZ 0.44296 0.00000 -0.28854 0.00000 0.00000 46 4S -0.30678 0.00000 0.60058 0.00000 0.00000 47 4PX 0.00000 0.53892 0.00000 -0.71706 0.38488 48 4PY -0.38348 0.00000 0.03300 0.00000 0.00000 49 4PZ -0.36995 0.00000 0.10515 0.00000 0.00000 50 5D 0 -0.02706 0.00000 -0.06278 0.00000 0.00000 51 5D+1 0.00000 0.11128 0.00000 -0.01227 -0.03165 52 5D-1 -0.10581 0.00000 0.06411 0.00000 0.00000 53 5D+2 -0.08032 0.00000 0.06170 0.00000 0.00000 54 5D-2 0.00000 -0.02363 0.00000 0.03727 -0.00545 55 4 Al 1S -0.00398 0.00000 0.00254 0.00000 0.00000 56 2S -0.03943 0.00000 0.05402 0.00000 0.00000 57 2PX 0.00000 -0.02809 0.00000 0.00256 0.00000 58 2PY 0.05715 0.00000 -0.01846 0.00000 0.00000 59 2PZ -0.00001 0.00000 0.00001 0.00000 0.00000 60 3S -0.34020 0.00000 0.34950 0.00000 0.00000 61 3PX 0.00000 0.06157 0.00000 -0.06163 0.00002 62 3PY -0.31236 0.00000 0.17250 0.00000 0.00000 63 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 64 4S 0.36327 0.00000 -0.79817 0.00000 0.00000 65 4PX 0.00000 -0.29314 0.00000 0.68555 0.00002 66 4PY 0.32634 0.00000 -0.12885 0.00000 0.00000 67 4PZ -0.00019 0.00000 0.00007 0.00000 0.00000 68 5D 0 0.44402 0.00000 -0.38101 0.00000 0.00000 69 5D+1 0.00000 -0.00009 0.00000 -0.00004 0.16586 70 5D-1 0.00012 0.00000 -0.00007 0.00000 0.00000 71 5D+2 0.01057 0.00000 0.50306 0.00000 0.00000 72 5D-2 0.00000 0.46053 0.00000 0.23673 0.00005 73 5 Cl 1S 0.00540 0.00000 0.01039 0.00000 0.00000 74 2S 0.00429 0.00000 0.00437 0.00000 0.00000 75 2PX 0.00000 0.09510 0.00000 0.13241 0.08882 76 2PY 0.03903 0.00000 -0.02678 0.00000 0.00000 77 2PZ -0.11449 0.00000 -0.07680 0.00000 0.00000 78 3S 0.15692 0.00000 0.29036 0.00000 0.00000 79 3PX 0.00000 -0.38656 0.00000 -0.53152 -0.34822 80 3PY -0.17278 0.00000 0.09502 0.00000 0.00000 81 3PZ 0.44296 0.00000 0.28854 0.00000 0.00000 82 4S -0.30678 0.00000 -0.60058 0.00000 0.00000 83 4PX 0.00000 0.53892 0.00000 0.71706 0.38488 84 4PY 0.38348 0.00000 0.03300 0.00000 0.00000 85 4PZ -0.36995 0.00000 -0.10515 0.00000 0.00000 86 5D 0 -0.02706 0.00000 0.06278 0.00000 0.00000 87 5D+1 0.00000 0.11128 0.00000 0.01227 -0.03165 88 5D-1 0.10581 0.00000 0.06411 0.00000 0.00000 89 5D+2 -0.08032 0.00000 -0.06170 0.00000 0.00000 90 5D-2 0.00000 0.02363 0.00000 0.03727 0.00545 91 6 Cl 1S 0.00541 0.00000 -0.01040 0.00000 0.00000 92 2S 0.00429 0.00000 -0.00437 0.00000 0.00000 93 2PX 0.00000 0.09511 0.00000 -0.13243 -0.08880 94 2PY -0.03909 0.00000 -0.02675 0.00000 0.00000 95 2PZ 0.11455 0.00000 -0.07681 0.00000 0.00000 96 3S 0.15711 0.00000 -0.29053 0.00000 0.00000 97 3PX 0.00000 -0.38661 0.00000 0.53158 0.34815 98 3PY 0.17300 0.00000 0.09491 0.00000 0.00000 99 3PZ -0.44319 0.00000 0.28858 0.00000 0.00000 100 4S -0.30711 0.00000 0.60085 0.00000 0.00000 101 4PX 0.00000 0.53898 0.00000 -0.71713 -0.38480 102 4PY -0.38383 0.00000 0.03326 0.00000 0.00000 103 4PZ 0.37026 0.00000 -0.10520 0.00000 0.00000 104 5D 0 -0.02717 0.00000 -0.06275 0.00000 0.00000 105 5D+1 0.00000 -0.11128 0.00000 0.01225 -0.03165 106 5D-1 0.10579 0.00000 -0.06415 0.00000 0.00000 107 5D+2 -0.08038 0.00000 0.06174 0.00000 0.00000 108 5D-2 0.00000 -0.02368 0.00000 0.03728 0.00543 109 7 Br 1S 0.00435 0.01588 0.00000 0.00000 0.00000 110 2S -0.12804 -0.04330 0.00000 0.00000 0.00002 111 3PX -0.07497 0.39212 0.00000 0.00000 0.00012 112 3PY 0.00000 0.00000 -0.25522 -0.35394 0.00000 113 3PZ 0.00002 0.00009 0.00000 0.00000 -0.74162 114 4PX 0.19870 -0.21480 0.00000 0.00000 -0.00012 115 4PY 0.00000 0.00000 0.37721 0.11138 0.00000 116 4PZ 0.00005 -0.00007 0.00000 0.00000 0.85215 117 8 Br 1S 0.00435 -0.01588 0.00000 0.00000 0.00000 118 2S -0.12804 0.04330 0.00000 0.00000 -0.00002 119 3PX 0.07497 0.39212 0.00000 0.00000 0.00012 120 3PY 0.00000 0.00000 -0.25522 0.35394 0.00000 121 3PZ 0.00002 -0.00009 0.00000 0.00000 0.74162 122 4PX -0.19870 -0.21480 0.00000 0.00000 -0.00012 123 4PY 0.00000 0.00000 0.37721 -0.11138 0.00000 124 4PZ 0.00005 0.00007 0.00000 0.00000 -0.85215 91 92 93 94 95 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.57300 0.59706 0.60593 0.61069 0.61897 1 1 Al 1S 0.00000 0.00672 -0.00156 0.00000 0.00000 2 2S -0.00002 0.08166 0.01801 -0.00001 -0.00001 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 0.03192 -0.00554 0.00003 -0.00002 5 2PZ -0.00286 0.00003 -0.00003 -0.03615 0.04086 6 3S -0.00012 0.64706 -0.01810 -0.00015 -0.00006 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00006 -0.02076 -0.06640 0.00009 -0.00020 9 3PZ 0.03156 -0.00001 -0.00014 0.01940 0.18198 10 4S 0.00029 -1.32662 -1.08745 0.00137 -0.00113 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00008 1.95390 -0.92353 -0.00061 -0.00081 13 4PZ 0.10957 -0.00002 -0.00050 0.84935 0.60689 14 5D 0 0.00031 -0.06043 -0.24256 0.00002 -0.00007 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.31037 -0.00016 0.00032 0.47809 -0.21638 17 5D+2 -0.00013 0.05459 0.20250 -0.00003 -0.00003 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S -0.00588 0.02574 -0.02815 -0.00529 -0.03232 20 2S -0.00277 -0.02399 0.00829 -0.01839 0.03466 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.06053 -0.06133 0.08800 0.02348 -0.07378 23 2PZ -0.08227 -0.07967 0.01360 -0.13248 0.08029 24 3S -0.16540 0.60837 -0.72474 -0.20165 -0.74948 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.24386 0.25930 -0.35095 -0.09000 0.31012 27 3PZ 0.31534 0.33890 -0.08163 0.51678 -0.32343 28 4S 0.32378 -0.94225 1.40460 0.69513 1.13295 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY -0.35481 -0.49265 0.38263 -0.03562 -0.49723 31 4PZ -0.22681 -0.61674 0.46803 -0.39672 0.41221 32 5D 0 -0.07100 0.13175 -0.13444 -0.12130 0.07353 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.06542 0.01754 0.06176 0.05901 0.06471 35 5D+2 -0.00592 0.04747 0.00081 -0.05118 0.08931 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00589 -0.02574 -0.02818 -0.00533 0.03226 38 2S 0.00278 0.02400 0.00834 -0.01836 -0.03462 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.06050 -0.06131 -0.08793 -0.02334 -0.07378 41 2PZ -0.08231 -0.07974 -0.01373 0.13241 0.08021 42 3S 0.16566 -0.60829 -0.72561 -0.20252 0.74784 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.24371 0.25922 0.35064 0.08943 0.31013 45 3PZ 0.31548 0.33916 0.08214 -0.51647 -0.32303 46 4S -0.32438 0.94179 1.40581 0.69655 -1.13009 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY -0.35470 -0.49271 -0.38231 0.03635 -0.49721 49 4PZ -0.22671 -0.61682 -0.46858 0.39608 0.41118 50 5D 0 0.07111 -0.13164 -0.13432 -0.12147 -0.07375 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.06544 -0.01768 0.06170 0.05891 -0.06473 53 5D+2 0.00588 -0.04739 0.00091 -0.05129 -0.08938 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 -0.00672 -0.00156 0.00000 0.00000 56 2S -0.00002 -0.08166 0.01801 0.00001 -0.00001 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00001 0.03192 0.00554 0.00003 0.00002 59 2PZ -0.00286 -0.00003 -0.00003 0.03615 0.04086 60 3S -0.00012 -0.64706 -0.01810 0.00015 -0.00006 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00006 -0.02076 0.06640 0.00009 0.00020 63 3PZ 0.03156 0.00001 -0.00014 -0.01940 0.18198 64 4S 0.00029 1.32662 -1.08745 -0.00137 -0.00113 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY -0.00008 1.95390 0.92353 -0.00061 0.00081 67 4PZ 0.10957 0.00002 -0.00050 -0.84935 0.60689 68 5D 0 0.00031 0.06043 -0.24256 -0.00002 -0.00007 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 -0.31037 -0.00016 -0.00032 0.47809 0.21638 71 5D+2 -0.00013 -0.05459 0.20250 0.00003 -0.00003 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00589 0.02574 -0.02818 0.00533 0.03226 74 2S 0.00278 -0.02400 0.00834 0.01836 -0.03462 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.06050 -0.06131 0.08793 -0.02334 0.07378 77 2PZ -0.08231 0.07974 -0.01373 -0.13241 0.08021 78 3S 0.16566 0.60829 -0.72561 0.20252 0.74784 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY -0.24371 0.25922 -0.35064 0.08943 -0.31013 81 3PZ 0.31548 -0.33916 0.08214 0.51647 -0.32303 82 4S -0.32438 -0.94179 1.40581 -0.69655 -1.13009 83 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PY 0.35470 -0.49271 0.38231 0.03635 0.49721 85 4PZ -0.22671 0.61682 -0.46858 -0.39608 0.41118 86 5D 0 0.07111 0.13164 -0.13432 0.12147 -0.07375 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.06544 -0.01768 -0.06170 0.05891 0.06473 89 5D+2 0.00588 0.04739 0.00091 0.05129 -0.08938 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S -0.00588 -0.02574 -0.02815 0.00529 -0.03232 92 2S -0.00277 0.02399 0.00829 0.01839 0.03466 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.06053 -0.06133 -0.08800 0.02348 0.07378 95 2PZ -0.08227 0.07967 0.01360 0.13248 0.08029 96 3S -0.16540 -0.60837 -0.72474 0.20165 -0.74948 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.24386 0.25930 0.35095 -0.09000 -0.31012 99 3PZ 0.31534 -0.33890 -0.08163 -0.51678 -0.32343 100 4S 0.32378 0.94225 1.40460 -0.69513 1.13295 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.35481 -0.49265 -0.38263 -0.03562 0.49723 103 4PZ -0.22681 0.61674 0.46803 0.39672 0.41221 104 5D 0 -0.07100 -0.13175 -0.13444 0.12130 0.07353 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 -0.06542 0.01754 -0.06176 0.05901 -0.06471 107 5D+2 -0.00592 -0.04747 0.00081 0.05118 0.08931 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00001 0.00000 -0.01110 0.00000 0.00001 110 2S 0.00000 0.00000 -0.12346 0.00000 0.00002 111 3PX 0.00013 0.00000 0.04100 0.00000 0.00029 112 3PY 0.00000 -0.32232 0.00000 -0.00026 0.00000 113 3PZ -0.59151 0.00000 -0.00020 0.00000 -0.00135 114 4PX -0.00009 0.00000 -0.16066 0.00000 -0.00035 115 4PY 0.00000 0.57152 0.00000 0.00009 0.00000 116 4PZ 0.66261 0.00000 0.00037 0.00000 -0.18481 117 8 Br 1S 0.00001 0.00000 -0.01110 0.00000 0.00001 118 2S 0.00000 0.00000 -0.12346 0.00000 0.00002 119 3PX -0.00013 0.00000 -0.04100 0.00000 -0.00029 120 3PY 0.00000 -0.32232 0.00000 -0.00026 0.00000 121 3PZ -0.59151 0.00000 -0.00020 0.00000 -0.00135 122 4PX 0.00009 0.00000 0.16066 0.00000 0.00035 123 4PY 0.00000 0.57152 0.00000 0.00009 0.00000 124 4PZ 0.66261 0.00000 0.00037 0.00000 -0.18481 96 97 98 99 100 (A2)--V (B1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.62566 0.62891 0.64005 0.67435 0.68135 1 1 Al 1S 0.00000 0.00000 -0.00621 0.00004 0.00775 2 2S 0.00000 0.00000 -0.01618 -0.00012 -0.02619 3 2PX -0.00939 -0.02877 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.02556 0.00008 0.01865 5 2PZ 0.00000 0.00000 0.00002 -0.03018 0.00011 6 3S 0.00000 0.00000 -0.30683 0.00070 0.15362 7 3PX 0.21404 0.34296 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.11836 -0.00193 -0.43200 9 3PZ 0.00000 0.00000 0.00012 0.13814 -0.00076 10 4S 0.00000 0.00000 1.40460 -0.00347 -0.79243 11 4PX 1.16748 -0.69381 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -1.35957 0.00073 0.21967 13 4PZ 0.00000 0.00000 -0.00006 1.19895 -0.00587 14 5D 0 0.00000 0.00000 -0.26764 0.00094 0.18816 15 5D+1 -0.00009 0.00002 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 -0.00015 0.23092 -0.00103 17 5D+2 0.00000 0.00000 -0.15549 -0.00107 -0.26123 18 5D-2 -0.18322 0.03537 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 0.00000 0.00862 -0.01586 -0.02422 20 2S 0.00000 0.00000 -0.01521 -0.00755 0.02459 21 2PX -0.04835 0.08768 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.12176 -0.00085 -0.08662 23 2PZ 0.00000 0.00000 -0.02624 -0.08495 0.04904 24 3S 0.00000 0.00000 0.18065 -0.44960 -0.56790 25 3PX 0.20923 -0.36162 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 -0.49624 0.01551 0.35572 27 3PZ 0.00000 0.00000 0.10463 0.33580 -0.20962 28 4S 0.00000 0.00000 -0.15697 1.12531 0.82898 29 4PX -0.45110 0.53806 0.00000 0.00000 0.00000 30 4PY 0.00000 0.00000 0.70915 -0.22950 -0.49166 31 4PZ 0.00000 0.00000 -0.06400 -0.23765 0.35342 32 5D 0 0.00000 0.00000 0.00984 -0.04131 -0.05350 33 5D+1 0.10274 -0.02154 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.02524 0.07720 0.02217 35 5D+2 0.00000 0.00000 0.04414 0.03368 -0.05475 36 5D-2 0.00699 0.06049 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 -0.00864 0.01564 -0.02440 38 2S 0.00000 0.00000 0.01524 0.00777 0.02455 39 2PX 0.04837 0.08769 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.12177 -0.00011 0.08670 41 2PZ 0.00000 0.00000 -0.02644 -0.08541 -0.04837 42 3S 0.00000 0.00000 -0.18117 0.44459 -0.57294 43 3PX -0.20933 -0.36168 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 -0.49629 0.01247 -0.35619 45 3PZ 0.00000 0.00000 0.10544 0.33775 0.20698 46 4S 0.00000 0.00000 0.15763 -1.11803 0.84075 47 4PX 0.45120 0.53813 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00000 0.70926 -0.22528 0.49431 49 4PZ 0.00000 0.00000 -0.06491 -0.24079 -0.35185 50 5D 0 0.00000 0.00000 -0.00965 0.04088 -0.05382 51 5D+1 0.10270 0.02156 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 -0.02524 -0.07702 0.02298 53 5D+2 0.00000 0.00000 -0.04405 -0.03418 -0.05429 54 5D-2 0.00705 -0.06049 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00621 0.00004 0.00775 56 2S 0.00000 0.00000 0.01618 -0.00012 -0.02619 57 2PX 0.00939 -0.02877 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.02556 -0.00008 -0.01865 59 2PZ 0.00000 0.00000 -0.00002 -0.03018 0.00011 60 3S 0.00000 0.00000 0.30683 0.00070 0.15362 61 3PX -0.21404 0.34296 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.11836 0.00193 0.43200 63 3PZ 0.00000 0.00000 -0.00012 0.13814 -0.00076 64 4S 0.00000 0.00000 -1.40460 -0.00347 -0.79243 65 4PX -1.16748 -0.69381 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 -1.35957 -0.00073 -0.21967 67 4PZ 0.00000 0.00000 0.00006 1.19895 -0.00587 68 5D 0 0.00000 0.00000 0.26764 0.00094 0.18816 69 5D+1 0.00009 0.00002 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 -0.00015 -0.23092 0.00103 71 5D+2 0.00000 0.00000 0.15549 -0.00107 -0.26123 72 5D-2 -0.18322 -0.03537 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00864 0.01564 -0.02440 74 2S 0.00000 0.00000 -0.01524 0.00777 0.02455 75 2PX -0.04837 0.08769 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.12177 0.00011 -0.08670 77 2PZ 0.00000 0.00000 0.02644 -0.08541 -0.04837 78 3S 0.00000 0.00000 0.18117 0.44459 -0.57294 79 3PX 0.20933 -0.36168 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 -0.49629 -0.01247 0.35619 81 3PZ 0.00000 0.00000 -0.10544 0.33775 0.20698 82 4S 0.00000 0.00000 -0.15763 -1.11803 0.84075 83 4PX -0.45120 0.53813 0.00000 0.00000 0.00000 84 4PY 0.00000 0.00000 0.70926 0.22528 -0.49431 85 4PZ 0.00000 0.00000 0.06491 -0.24079 -0.35185 86 5D 0 0.00000 0.00000 0.00965 0.04088 -0.05382 87 5D+1 -0.10270 0.02156 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 -0.02524 0.07702 -0.02298 89 5D+2 0.00000 0.00000 0.04405 -0.03418 -0.05429 90 5D-2 0.00705 0.06049 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 -0.00862 -0.01586 -0.02422 92 2S 0.00000 0.00000 0.01521 -0.00755 0.02459 93 2PX 0.04835 0.08768 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.12176 0.00085 0.08662 95 2PZ 0.00000 0.00000 0.02624 -0.08495 0.04904 96 3S 0.00000 0.00000 -0.18065 -0.44960 -0.56790 97 3PX -0.20923 -0.36162 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 -0.49624 -0.01551 -0.35572 99 3PZ 0.00000 0.00000 -0.10463 0.33580 -0.20962 100 4S 0.00000 0.00000 0.15697 1.12531 0.82898 101 4PX 0.45110 0.53806 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.70915 0.22950 0.49166 103 4PZ 0.00000 0.00000 0.06400 -0.23765 0.35342 104 5D 0 0.00000 0.00000 -0.00984 -0.04131 -0.05350 105 5D+1 -0.10274 -0.02154 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.02524 -0.07720 -0.02217 107 5D+2 0.00000 0.00000 -0.04414 0.03368 -0.05475 108 5D-2 0.00699 -0.06049 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 -0.01636 0.00000 0.00014 0.03258 110 2S 0.00000 -0.25259 0.00000 0.00127 0.29120 111 3PX 0.00000 -0.79258 0.00000 0.00209 0.46293 112 3PY -0.91294 0.00000 -0.48683 0.00000 0.00000 113 3PZ 0.00000 -0.00005 0.00000 0.69937 -0.00294 114 4PX 0.00000 1.04625 0.00000 -0.00215 -0.47809 115 4PY 1.60085 0.00000 0.29814 0.00000 0.00000 116 4PZ 0.00000 0.00004 0.00000 -1.15153 0.00509 117 8 Br 1S 0.00000 0.01636 0.00000 0.00014 0.03258 118 2S 0.00000 0.25259 0.00000 0.00127 0.29120 119 3PX 0.00000 -0.79258 0.00000 -0.00209 -0.46293 120 3PY 0.91294 0.00000 -0.48683 0.00000 0.00000 121 3PZ 0.00000 0.00005 0.00000 0.69937 -0.00294 122 4PX 0.00000 1.04625 0.00000 0.00215 0.47809 123 4PY -1.60085 0.00000 0.29814 0.00000 0.00000 124 4PZ 0.00000 -0.00004 0.00000 -1.15153 0.00509 101 102 103 104 105 (B2)--V (B2)--V (A2)--V (A1)--V (B1)--V Eigenvalues -- 0.68425 0.79571 0.84946 0.85002 0.85079 1 1 Al 1S 0.00000 -0.00731 0.00000 0.00000 0.00000 2 2S -0.00005 -0.14558 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 -0.00863 0.00000 0.00000 0.00000 5 2PZ 0.02832 -0.00001 0.00000 -0.00498 0.00000 6 3S -0.00028 -0.84232 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 8 3PY -0.00005 0.16621 0.00000 -0.00001 0.00000 9 3PZ 0.17071 0.00007 0.00000 0.01251 0.00000 10 4S 0.00104 4.98729 0.00000 -0.00002 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 12 4PY -0.00062 -1.91848 0.00000 0.00001 0.00000 13 4PZ 1.61926 -0.00046 0.00000 -0.01913 0.00000 14 5D 0 0.00011 -0.09435 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00825 0.00000 0.01439 16 5D-1 0.01217 -0.00006 0.00000 -0.01278 0.00000 17 5D+2 -0.00009 -0.02152 0.00000 -0.00001 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00002 19 2 Cl 1S -0.04149 0.02625 0.00000 0.00076 0.00000 20 2S 0.02431 -0.00069 0.00000 -0.00065 0.00000 21 2PX 0.00000 0.00000 0.00215 0.00000 -0.00076 22 2PY -0.03912 0.03619 0.00000 -0.00350 0.00000 23 2PZ 0.03071 -0.00359 0.00000 -0.00565 0.00000 24 3S -1.03048 0.70432 0.00000 0.01795 0.00000 25 3PX 0.00000 0.00000 -0.00853 0.00000 0.00337 26 3PY 0.17867 -0.17195 0.00000 0.01392 0.00000 27 3PZ -0.13287 0.03155 0.00000 0.02261 0.00000 28 4S 1.91809 -1.50959 0.00000 -0.02799 0.00000 29 4PX 0.00000 0.00000 0.01052 0.00000 -0.00444 30 4PY -0.46665 0.57438 0.00000 -0.01504 0.00000 31 4PZ 0.31785 -0.28247 0.00000 -0.02884 0.00000 32 5D 0 0.05175 -0.01901 0.00000 -0.18553 0.00000 33 5D+1 0.00000 0.00000 0.29807 0.00000 0.29041 34 5D-1 0.14797 -0.19860 0.00000 -0.26374 0.00000 35 5D+2 0.06896 0.10191 0.00000 0.38170 0.00000 36 5D-2 0.00000 0.00000 0.40148 0.00000 0.40645 37 3 Cl 1S -0.04149 -0.02625 0.00000 -0.00076 0.00000 38 2S 0.02429 0.00069 0.00000 0.00065 0.00000 39 2PX 0.00000 0.00000 0.00215 0.00000 0.00075 40 2PY 0.03904 0.03616 0.00000 -0.00350 0.00000 41 2PZ -0.03070 -0.00364 0.00000 -0.00565 0.00000 42 3S -1.03045 -0.70413 0.00000 -0.01798 0.00000 43 3PX 0.00000 0.00000 -0.00854 0.00000 -0.00335 44 3PY -0.17833 -0.17179 0.00000 0.01391 0.00000 45 3PZ 0.13283 0.03180 0.00000 0.02262 0.00000 46 4S 1.91837 1.50922 0.00000 0.02804 0.00000 47 4PX 0.00000 0.00000 0.01054 0.00000 0.00441 48 4PY 0.46629 0.57399 0.00000 -0.01503 0.00000 49 4PZ -0.31804 -0.28287 0.00000 -0.02886 0.00000 50 5D 0 0.05165 0.01893 0.00000 0.18533 0.00000 51 5D+1 0.00000 0.00000 -0.29788 0.00000 0.29014 52 5D-1 0.14809 0.19854 0.00000 0.26365 0.00000 53 5D+2 0.06890 -0.10224 0.00000 -0.38168 0.00000 54 5D-2 0.00000 0.00000 -0.40148 0.00000 0.40621 55 4 Al 1S 0.00000 0.00731 0.00000 0.00000 0.00000 56 2S 0.00005 0.14558 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00001 -0.00863 0.00000 0.00000 0.00000 59 2PZ -0.02832 0.00001 0.00000 -0.00498 0.00000 60 3S 0.00028 0.84232 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 62 3PY -0.00005 0.16621 0.00000 0.00001 0.00000 63 3PZ -0.17071 -0.00007 0.00000 0.01251 0.00000 64 4S -0.00104 -4.98729 0.00000 -0.00002 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 66 4PY -0.00062 -1.91848 0.00000 -0.00001 0.00000 67 4PZ -1.61926 0.00046 0.00000 -0.01913 0.00000 68 5D 0 -0.00011 0.09435 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 -0.00825 0.00000 0.01439 70 5D-1 0.01217 -0.00006 0.00000 0.01278 0.00000 71 5D+2 0.00009 0.02152 0.00000 -0.00001 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00002 73 5 Cl 1S 0.04149 0.02625 0.00000 -0.00076 0.00000 74 2S -0.02429 -0.00069 0.00000 0.00065 0.00000 75 2PX 0.00000 0.00000 -0.00215 0.00000 0.00075 76 2PY 0.03904 0.03616 0.00000 0.00350 0.00000 77 2PZ 0.03070 0.00364 0.00000 -0.00565 0.00000 78 3S 1.03045 0.70413 0.00000 -0.01798 0.00000 79 3PX 0.00000 0.00000 0.00854 0.00000 -0.00335 80 3PY -0.17833 -0.17179 0.00000 -0.01391 0.00000 81 3PZ -0.13283 -0.03180 0.00000 0.02262 0.00000 82 4S -1.91837 -1.50922 0.00000 0.02804 0.00000 83 4PX 0.00000 0.00000 -0.01054 0.00000 0.00441 84 4PY 0.46629 0.57399 0.00000 0.01503 0.00000 85 4PZ 0.31804 0.28287 0.00000 -0.02886 0.00000 86 5D 0 -0.05165 -0.01893 0.00000 0.18533 0.00000 87 5D+1 0.00000 0.00000 0.29788 0.00000 0.29014 88 5D-1 0.14809 0.19854 0.00000 -0.26365 0.00000 89 5D+2 -0.06890 0.10224 0.00000 -0.38168 0.00000 90 5D-2 0.00000 0.00000 -0.40148 0.00000 -0.40621 91 6 Cl 1S 0.04149 -0.02625 0.00000 0.00076 0.00000 92 2S -0.02431 0.00069 0.00000 -0.00065 0.00000 93 2PX 0.00000 0.00000 -0.00215 0.00000 -0.00076 94 2PY -0.03912 0.03619 0.00000 0.00350 0.00000 95 2PZ -0.03071 0.00359 0.00000 -0.00565 0.00000 96 3S 1.03048 -0.70432 0.00000 0.01795 0.00000 97 3PX 0.00000 0.00000 0.00853 0.00000 0.00337 98 3PY 0.17867 -0.17195 0.00000 -0.01392 0.00000 99 3PZ 0.13287 -0.03155 0.00000 0.02261 0.00000 100 4S -1.91809 1.50959 0.00000 -0.02799 0.00000 101 4PX 0.00000 0.00000 -0.01052 0.00000 -0.00444 102 4PY -0.46665 0.57438 0.00000 0.01504 0.00000 103 4PZ -0.31785 0.28247 0.00000 -0.02884 0.00000 104 5D 0 -0.05175 0.01901 0.00000 -0.18553 0.00000 105 5D+1 0.00000 0.00000 -0.29807 0.00000 0.29041 106 5D-1 0.14797 -0.19860 0.00000 0.26374 0.00000 107 5D+2 -0.06896 -0.10191 0.00000 0.38170 0.00000 108 5D-2 0.00000 0.00000 0.40148 0.00000 -0.40645 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00001 0.00002 111 3PX 0.00000 0.00000 0.00000 0.00001 0.00003 112 3PY 0.00026 0.68306 0.00002 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 -0.01262 -0.05245 114 4PX 0.00000 0.00000 0.00000 -0.00001 -0.00002 115 4PY -0.00038 -1.76301 -0.00003 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.01671 0.06345 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00001 -0.00002 119 3PX 0.00000 0.00000 0.00000 -0.00001 0.00003 120 3PY 0.00026 0.68306 -0.00002 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 -0.01262 0.05245 122 4PX 0.00000 0.00000 0.00000 0.00001 -0.00002 123 4PY -0.00038 -1.76301 0.00003 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.01671 -0.06345 106 107 108 109 110 (B2)--V (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.85220 0.85303 0.85404 0.85560 0.86536 1 1 Al 1S 0.00000 0.00000 0.00000 -0.00037 -0.00256 2 2S -0.00001 0.00000 0.00000 -0.00278 -0.05401 3 2PX 0.00000 -0.01148 0.00694 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00024 -0.00808 5 2PZ 0.00194 0.00000 0.00000 0.00000 0.00000 6 3S -0.00009 0.00000 0.00000 -0.03015 -0.30378 7 3PX 0.00000 0.03654 -0.00756 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03420 0.10832 9 3PZ -0.01441 0.00000 0.00000 -0.00001 0.00003 10 4S 0.00021 0.00000 0.00000 -0.06693 1.98002 11 4PX 0.00000 -0.02633 -0.08276 0.00000 0.00000 12 4PY -0.00018 0.00000 0.00000 -0.02167 -0.81178 13 4PZ 0.20733 0.00000 0.00000 0.00003 0.00015 14 5D 0 0.00003 0.00000 0.00000 0.03064 -0.10052 15 5D+1 0.00000 0.00000 0.00002 0.00000 0.00000 16 5D-1 0.02474 0.00000 0.00000 0.00001 0.00002 17 5D+2 -0.00006 0.00000 0.00000 -0.06887 0.05147 18 5D-2 0.00000 -0.01193 0.03738 0.00000 0.00000 19 2 Cl 1S -0.00238 0.00000 0.00000 -0.00288 0.01123 20 2S -0.00082 0.00000 0.00000 0.00285 -0.00247 21 2PX 0.00000 -0.00703 0.01110 0.00000 0.00000 22 2PY -0.00371 0.00000 0.00000 -0.00415 0.01922 23 2PZ -0.00875 0.00000 0.00000 0.01045 -0.01206 24 3S -0.06675 0.00000 0.00000 -0.06811 0.29435 25 3PX 0.00000 0.02809 -0.04606 0.00000 0.00000 26 3PY 0.01640 0.00000 0.00000 0.01784 -0.08865 27 3PZ 0.03502 0.00000 0.00000 -0.04396 0.05595 28 4S 0.16514 0.00000 0.00000 0.10285 -0.60010 29 4PX 0.00000 -0.03287 0.07067 0.00000 0.00000 30 4PY -0.04328 0.00000 0.00000 -0.02502 0.24981 31 4PZ -0.02893 0.00000 0.00000 0.06624 -0.15492 32 5D 0 -0.15637 0.00000 0.00000 -0.08656 0.04919 33 5D+1 0.00000 0.10547 -0.14093 0.00000 0.00000 34 5D-1 -0.21635 0.00000 0.00000 -0.22018 0.13781 35 5D+2 0.42119 0.00000 0.00000 0.43668 -0.44469 36 5D-2 0.00000 0.48680 -0.47648 0.00000 0.00000 37 3 Cl 1S -0.00238 0.00000 0.00000 -0.00288 -0.01123 38 2S -0.00083 0.00000 0.00000 0.00285 0.00247 39 2PX 0.00000 0.00703 0.01111 0.00000 0.00000 40 2PY 0.00372 0.00000 0.00000 0.00415 0.01922 41 2PZ 0.00876 0.00000 0.00000 -0.01045 -0.01207 42 3S -0.06671 0.00000 0.00000 -0.06808 -0.29455 43 3PX 0.00000 -0.02808 -0.04607 0.00000 0.00000 44 3PY -0.01641 0.00000 0.00000 -0.01783 -0.08863 45 3PZ -0.03507 0.00000 0.00000 0.04398 0.05599 46 4S 0.16511 0.00000 0.00000 0.10278 0.60057 47 4PX 0.00000 0.03286 0.07068 0.00000 0.00000 48 4PY 0.04332 0.00000 0.00000 0.02498 0.24979 49 4PZ 0.02898 0.00000 0.00000 -0.06624 -0.15507 50 5D 0 -0.15611 0.00000 0.00000 -0.08646 -0.04931 51 5D+1 0.00000 0.10536 0.14095 0.00000 0.00000 52 5D-1 -0.21600 0.00000 0.00000 -0.22015 -0.13796 53 5D+2 0.42073 0.00000 0.00000 0.43687 0.44521 54 5D-2 0.00000 0.48693 0.47684 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 -0.00037 0.00256 56 2S 0.00001 0.00000 0.00000 -0.00278 0.05401 57 2PX 0.00000 0.01148 0.00694 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 -0.00024 -0.00808 59 2PZ -0.00194 0.00000 0.00000 0.00000 0.00000 60 3S 0.00009 0.00000 0.00000 -0.03015 0.30378 61 3PX 0.00000 -0.03654 -0.00756 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.03420 0.10832 63 3PZ 0.01441 0.00000 0.00000 -0.00001 -0.00003 64 4S -0.00021 0.00000 0.00000 -0.06693 -1.98002 65 4PX 0.00000 0.02633 -0.08276 0.00000 0.00000 66 4PY -0.00018 0.00000 0.00000 0.02167 -0.81178 67 4PZ -0.20733 0.00000 0.00000 0.00003 -0.00015 68 5D 0 -0.00003 0.00000 0.00000 0.03064 0.10052 69 5D+1 0.00000 0.00000 0.00002 0.00000 0.00000 70 5D-1 0.02474 0.00000 0.00000 -0.00001 0.00002 71 5D+2 0.00006 0.00000 0.00000 -0.06887 -0.05147 72 5D-2 0.00000 -0.01193 -0.03738 0.00000 0.00000 73 5 Cl 1S 0.00238 0.00000 0.00000 -0.00288 0.01123 74 2S 0.00083 0.00000 0.00000 0.00285 -0.00247 75 2PX 0.00000 -0.00703 0.01111 0.00000 0.00000 76 2PY 0.00372 0.00000 0.00000 -0.00415 0.01922 77 2PZ -0.00876 0.00000 0.00000 -0.01045 0.01207 78 3S 0.06671 0.00000 0.00000 -0.06808 0.29455 79 3PX 0.00000 0.02808 -0.04607 0.00000 0.00000 80 3PY -0.01641 0.00000 0.00000 0.01783 -0.08863 81 3PZ 0.03507 0.00000 0.00000 0.04398 -0.05599 82 4S -0.16511 0.00000 0.00000 0.10278 -0.60057 83 4PX 0.00000 -0.03286 0.07068 0.00000 0.00000 84 4PY 0.04332 0.00000 0.00000 -0.02498 0.24979 85 4PZ -0.02898 0.00000 0.00000 -0.06624 0.15507 86 5D 0 0.15611 0.00000 0.00000 -0.08646 0.04931 87 5D+1 0.00000 -0.10536 0.14095 0.00000 0.00000 88 5D-1 -0.21600 0.00000 0.00000 0.22015 -0.13796 89 5D+2 -0.42073 0.00000 0.00000 0.43687 -0.44521 90 5D-2 0.00000 0.48693 -0.47684 0.00000 0.00000 91 6 Cl 1S 0.00238 0.00000 0.00000 -0.00288 -0.01123 92 2S 0.00082 0.00000 0.00000 0.00285 0.00247 93 2PX 0.00000 0.00703 0.01110 0.00000 0.00000 94 2PY -0.00371 0.00000 0.00000 0.00415 0.01922 95 2PZ 0.00875 0.00000 0.00000 0.01045 0.01206 96 3S 0.06675 0.00000 0.00000 -0.06811 -0.29435 97 3PX 0.00000 -0.02809 -0.04606 0.00000 0.00000 98 3PY 0.01640 0.00000 0.00000 -0.01784 -0.08865 99 3PZ -0.03502 0.00000 0.00000 -0.04396 -0.05595 100 4S -0.16514 0.00000 0.00000 0.10285 0.60010 101 4PX 0.00000 0.03287 0.07067 0.00000 0.00000 102 4PY -0.04328 0.00000 0.00000 0.02502 0.24981 103 4PZ 0.02893 0.00000 0.00000 0.06624 0.15492 104 5D 0 0.15637 0.00000 0.00000 -0.08656 -0.04919 105 5D+1 0.00000 -0.10547 -0.14093 0.00000 0.00000 106 5D-1 -0.21635 0.00000 0.00000 0.22018 0.13781 107 5D+2 -0.42119 0.00000 0.00000 0.43668 0.44469 108 5D-2 0.00000 0.48680 0.47648 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 -0.00803 0.00205 0.00000 110 2S 0.00000 0.00000 -0.05162 0.01137 0.00000 111 3PX 0.00000 0.00000 -0.08597 0.03381 0.00000 112 3PY 0.00002 0.08582 0.00000 0.00000 0.22026 113 3PZ 0.00000 0.00000 -0.00004 0.00002 0.00000 114 4PX 0.00000 0.00000 0.09009 -0.04216 0.00000 115 4PY -0.00003 -0.09188 0.00000 0.00000 -0.65930 116 4PZ 0.00000 0.00000 0.00004 -0.00003 0.00000 117 8 Br 1S 0.00000 0.00000 0.00803 0.00205 0.00000 118 2S 0.00000 0.00000 0.05162 0.01137 0.00000 119 3PX 0.00000 0.00000 -0.08597 -0.03381 0.00000 120 3PY 0.00002 -0.08582 0.00000 0.00000 0.22026 121 3PZ 0.00000 0.00000 0.00004 0.00002 0.00000 122 4PX 0.00000 0.00000 0.09009 0.04216 0.00000 123 4PY -0.00003 0.09188 0.00000 0.00000 -0.65930 124 4PZ 0.00000 0.00000 -0.00004 -0.00003 0.00000 111 112 113 114 115 (A1)--V (B2)--V (B1)--V (A2)--V (A2)--V Eigenvalues -- 0.89334 0.90278 0.91714 0.92673 0.94964 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00001 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.02966 0.04228 -0.00001 4 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 5 2PZ 0.02401 -0.02078 0.00000 0.00000 0.00000 6 3S 0.00005 0.00005 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10386 -0.21960 0.00003 8 3PY -0.00004 -0.00008 0.00000 0.00000 0.00000 9 3PZ -0.22070 0.22734 0.00000 0.00000 0.00000 10 4S -0.00009 -0.00042 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.12988 -0.35846 0.00008 12 4PY 0.00012 0.00006 0.00000 0.00000 0.00000 13 4PZ -0.28881 0.43078 0.00000 0.00000 0.00000 14 5D 0 0.00008 -0.00003 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00004 -0.00005 -0.34564 16 5D-1 0.17260 -0.19612 0.00000 0.00000 0.00000 17 5D+2 -0.00001 -0.00007 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.24929 -0.15385 0.00007 19 2 Cl 1S 0.00961 -0.01307 0.00000 0.00000 0.00000 20 2S -0.00600 0.00835 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 -0.02483 0.02759 -0.01093 22 2PY 0.02852 -0.03155 0.00000 0.00000 0.00000 23 2PZ -0.00881 0.01672 0.00000 0.00000 0.00000 24 3S 0.23923 -0.32461 0.00000 0.00000 0.00000 25 3PX 0.00000 0.00000 0.10918 -0.12315 0.05362 26 3PY -0.12391 0.13836 0.00000 0.00000 0.00000 27 3PZ 0.03973 -0.07333 0.00000 0.00000 0.00000 28 4S -0.43563 0.58802 0.00000 0.00000 0.00000 29 4PX 0.00000 0.00000 -0.20033 0.25716 -0.12496 30 4PY 0.23108 -0.26411 0.00000 0.00000 0.00000 31 4PZ -0.08026 0.12929 0.00000 0.00000 0.00000 32 5D 0 0.28856 -0.30884 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 -0.46644 0.47237 -0.38760 34 5D-1 0.23567 -0.25017 0.00000 0.00000 0.00000 35 5D+2 0.30177 -0.24681 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.13865 -0.10867 0.28816 37 3 Cl 1S -0.00961 -0.01306 0.00000 0.00000 0.00000 38 2S 0.00600 0.00835 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 -0.02483 -0.02760 -0.01092 40 2PY 0.02854 0.03154 0.00000 0.00000 0.00000 41 2PZ -0.00882 -0.01673 0.00000 0.00000 0.00000 42 3S -0.23933 -0.32444 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.10918 0.12317 0.05358 44 3PY -0.12397 -0.13828 0.00000 0.00000 0.00000 45 3PZ 0.03980 0.07337 0.00000 0.00000 0.00000 46 4S 0.43579 0.58769 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 -0.20033 -0.25720 -0.12488 48 4PY 0.23118 0.26393 0.00000 0.00000 0.00000 49 4PZ -0.08039 -0.12932 0.00000 0.00000 0.00000 50 5D 0 -0.28839 -0.30869 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.46648 0.47249 0.38763 52 5D-1 -0.23596 -0.25053 0.00000 0.00000 0.00000 53 5D+2 -0.30167 -0.24676 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 -0.13845 -0.10854 -0.28799 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 -0.02966 -0.04228 0.00001 58 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 59 2PZ 0.02401 0.02078 0.00000 0.00000 0.00000 60 3S 0.00005 -0.00005 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.10386 0.21960 -0.00003 62 3PY 0.00004 -0.00008 0.00000 0.00000 0.00000 63 3PZ -0.22070 -0.22734 0.00000 0.00000 0.00000 64 4S -0.00009 0.00042 0.00000 0.00000 0.00000 65 4PX 0.00000 0.00000 0.12988 0.35846 -0.00008 66 4PY -0.00012 0.00006 0.00000 0.00000 0.00000 67 4PZ -0.28881 -0.43078 0.00000 0.00000 0.00000 68 5D 0 0.00008 0.00003 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00004 0.00005 0.34564 70 5D-1 -0.17260 -0.19612 0.00000 0.00000 0.00000 71 5D+2 -0.00001 0.00007 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 -0.24929 -0.15385 0.00007 73 5 Cl 1S -0.00961 0.01306 0.00000 0.00000 0.00000 74 2S 0.00600 -0.00835 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 -0.02483 0.02760 0.01092 76 2PY -0.02854 0.03154 0.00000 0.00000 0.00000 77 2PZ -0.00882 0.01673 0.00000 0.00000 0.00000 78 3S -0.23933 0.32444 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.10918 -0.12317 -0.05358 80 3PY 0.12397 -0.13828 0.00000 0.00000 0.00000 81 3PZ 0.03980 -0.07337 0.00000 0.00000 0.00000 82 4S 0.43579 -0.58769 0.00000 0.00000 0.00000 83 4PX 0.00000 0.00000 -0.20033 0.25720 0.12488 84 4PY -0.23118 0.26393 0.00000 0.00000 0.00000 85 4PZ -0.08039 0.12932 0.00000 0.00000 0.00000 86 5D 0 -0.28839 0.30869 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.46648 -0.47249 -0.38763 88 5D-1 0.23596 -0.25053 0.00000 0.00000 0.00000 89 5D+2 -0.30167 0.24676 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.13845 -0.10854 -0.28799 91 6 Cl 1S 0.00961 0.01307 0.00000 0.00000 0.00000 92 2S -0.00600 -0.00835 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 -0.02483 -0.02759 0.01093 94 2PY -0.02852 -0.03155 0.00000 0.00000 0.00000 95 2PZ -0.00881 -0.01672 0.00000 0.00000 0.00000 96 3S 0.23923 0.32461 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.10918 0.12315 -0.05362 98 3PY 0.12391 0.13836 0.00000 0.00000 0.00000 99 3PZ 0.03973 0.07333 0.00000 0.00000 0.00000 100 4S -0.43563 -0.58802 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.20033 -0.25716 0.12496 102 4PY -0.23108 -0.26411 0.00000 0.00000 0.00000 103 4PZ -0.08026 -0.12929 0.00000 0.00000 0.00000 104 5D 0 0.28856 0.30884 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 -0.46644 -0.47237 0.38760 106 5D-1 -0.23567 -0.25017 0.00000 0.00000 0.00000 107 5D+2 0.30177 0.24681 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 -0.13865 -0.10867 0.28816 109 7 Br 1S 0.00000 0.00000 -0.00231 0.00000 0.00000 110 2S 0.00005 0.00000 0.04121 0.00000 0.00000 111 3PX 0.00005 0.00000 0.02767 0.00000 0.00000 112 3PY 0.00000 -0.00007 0.00000 0.19403 -0.00005 113 3PZ -0.08573 0.00000 -0.00001 0.00000 0.00000 114 4PX -0.00006 0.00000 -0.11061 0.00000 0.00000 115 4PY 0.00000 0.00020 0.00000 -0.38820 0.00011 116 4PZ 0.22790 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00231 0.00000 0.00000 118 2S 0.00005 0.00000 -0.04121 0.00000 0.00000 119 3PX -0.00005 0.00000 0.02767 0.00000 0.00000 120 3PY 0.00000 -0.00007 0.00000 -0.19403 0.00005 121 3PZ -0.08573 0.00000 0.00001 0.00000 0.00000 122 4PX 0.00006 0.00000 -0.11061 0.00000 0.00000 123 4PY 0.00000 0.00020 0.00000 0.38820 -0.00011 124 4PZ 0.22790 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 (B1)--V (A1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 0.95382 0.98986 1.01984 1.20468 1.21261 1 1 Al 1S 0.00000 -0.00249 -0.00888 -0.01996 0.01889 2 2S 0.00000 -0.00262 -0.06743 0.03533 -0.08226 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.03653 0.03688 0.07054 -0.06162 5 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00002 6 3S 0.00000 -0.12148 -0.63209 -0.64165 0.40784 7 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.21070 -0.18307 -0.56803 0.51578 9 3PZ 0.00000 -0.00004 -0.00002 -0.00004 0.00019 10 4S 0.00000 -0.24591 1.89393 -0.55484 1.86418 11 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.24232 -1.32351 -0.10471 -0.58384 13 4PZ 0.00000 0.00002 -0.00012 -0.00007 -0.00004 14 5D 0 0.00000 0.23929 0.17225 -0.47281 0.47851 15 5D+1 0.36334 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.00012 -0.00010 0.00018 -0.00010 17 5D+2 0.00000 0.19587 0.20062 0.13511 -0.11888 18 5D-2 -0.00007 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.00787 -0.00257 -0.01246 0.01433 20 2S 0.00000 0.00323 0.00398 -0.02207 0.02513 21 2PX 0.00770 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.01025 0.02682 0.00272 0.00424 23 2PZ 0.00000 0.02350 0.02506 -0.00325 0.00733 24 3S 0.00000 -0.20231 -0.05647 -0.40840 0.46923 25 3PX -0.04064 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.05131 -0.12991 0.00965 -0.04667 27 3PZ 0.00000 -0.11156 -0.11848 -0.01965 0.00180 28 4S 0.00000 0.37997 0.02775 0.97274 -1.15961 29 4PX 0.11039 0.00000 0.00000 0.00000 0.00000 30 4PY 0.00000 0.13247 0.37751 -0.26512 0.42329 31 4PZ 0.00000 0.26334 0.25887 0.50576 -0.49338 32 5D 0 0.00000 0.37855 0.42105 0.29404 -0.24289 33 5D+1 0.39051 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.22841 0.17579 -0.38444 0.40587 35 5D+2 0.00000 0.18339 0.12123 -0.13525 0.14026 36 5D-2 -0.28073 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 -0.00787 0.00257 -0.01246 -0.01433 38 2S 0.00000 0.00323 -0.00398 -0.02207 -0.02513 39 2PX -0.00770 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 -0.01026 0.02681 -0.00271 0.00423 41 2PZ 0.00000 -0.02349 0.02505 0.00325 0.00732 42 3S 0.00000 -0.20224 0.05645 -0.40842 -0.46926 43 3PX 0.04065 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.05137 -0.12990 -0.00967 -0.04663 45 3PZ 0.00000 0.11154 -0.11841 0.01966 0.00182 46 4S 0.00000 0.37983 -0.02763 0.97275 1.15976 47 4PX -0.11040 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 -0.13263 0.37753 0.26493 0.42308 49 4PZ 0.00000 -0.26328 0.25867 -0.50580 -0.49364 50 5D 0 0.00000 0.37842 -0.42091 0.29423 0.24324 51 5D+1 0.39065 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.22875 -0.17615 -0.38424 -0.40583 53 5D+2 0.00000 0.18332 -0.12110 -0.13509 -0.14009 54 5D-2 -0.28058 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 -0.00249 0.00888 -0.01996 -0.01889 56 2S 0.00000 -0.00262 0.06743 0.03533 0.08226 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 -0.03653 0.03688 -0.07054 -0.06162 59 2PZ 0.00000 0.00001 0.00000 0.00000 0.00002 60 3S 0.00000 -0.12148 0.63209 -0.64165 -0.40784 61 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.21070 -0.18307 0.56803 0.51578 63 3PZ 0.00000 -0.00004 0.00002 -0.00004 -0.00019 64 4S 0.00000 -0.24591 -1.89393 -0.55484 -1.86418 65 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.24232 -1.32351 0.10471 -0.58384 67 4PZ 0.00000 0.00002 0.00012 -0.00007 0.00004 68 5D 0 0.00000 0.23929 -0.17225 -0.47281 -0.47851 69 5D+1 0.36334 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00012 -0.00010 -0.00018 -0.00010 71 5D+2 0.00000 0.19587 -0.20062 0.13511 0.11888 72 5D-2 0.00007 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 -0.00787 -0.00257 -0.01246 0.01433 74 2S 0.00000 0.00323 0.00398 -0.02207 0.02513 75 2PX -0.00770 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.01026 0.02681 0.00271 0.00423 77 2PZ 0.00000 -0.02349 -0.02505 0.00325 -0.00732 78 3S 0.00000 -0.20224 -0.05645 -0.40842 0.46926 79 3PX 0.04065 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.05137 -0.12990 0.00967 -0.04663 81 3PZ 0.00000 0.11154 0.11841 0.01966 -0.00182 82 4S 0.00000 0.37983 0.02763 0.97275 -1.15976 83 4PX -0.11040 0.00000 0.00000 0.00000 0.00000 84 4PY 0.00000 0.13263 0.37753 -0.26493 0.42308 85 4PZ 0.00000 -0.26328 -0.25867 -0.50580 0.49364 86 5D 0 0.00000 0.37842 0.42091 0.29423 -0.24324 87 5D+1 0.39065 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 -0.22875 -0.17615 0.38424 -0.40583 89 5D+2 0.00000 0.18332 0.12110 -0.13509 0.14009 90 5D-2 0.28058 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 -0.00787 0.00257 -0.01246 -0.01433 92 2S 0.00000 0.00323 -0.00398 -0.02207 -0.02513 93 2PX 0.00770 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.01025 0.02682 -0.00272 0.00424 95 2PZ 0.00000 0.02350 -0.02506 -0.00325 -0.00733 96 3S 0.00000 -0.20231 0.05647 -0.40840 -0.46923 97 3PX -0.04064 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.05131 -0.12991 -0.00965 -0.04667 99 3PZ 0.00000 -0.11156 0.11848 -0.01965 -0.00180 100 4S 0.00000 0.37997 -0.02775 0.97274 1.15961 101 4PX 0.11039 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 -0.13247 0.37751 0.26512 0.42329 103 4PZ 0.00000 0.26334 -0.25887 0.50576 0.49338 104 5D 0 0.00000 0.37855 -0.42105 0.29404 0.24289 105 5D+1 0.39051 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 -0.22841 0.17579 0.38444 0.40587 107 5D+2 0.00000 0.18339 -0.12123 -0.13525 -0.14026 108 5D-2 0.28073 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 -0.00344 0.00000 -0.00575 0.00000 110 2S 0.00001 -0.04821 0.00000 0.03355 0.00000 111 3PX 0.00001 0.04108 0.00000 -0.00690 0.00000 112 3PY 0.00000 0.00000 0.21605 0.00000 0.18107 113 3PZ -0.02065 0.00000 0.00000 -0.00001 0.00000 114 4PX 0.00000 -0.06114 0.00000 -0.09109 0.00000 115 4PY 0.00000 0.00000 -0.63848 0.00000 -0.46165 116 4PZ 0.07083 -0.00002 0.00000 0.00002 0.00000 117 8 Br 1S 0.00000 -0.00344 0.00000 -0.00575 0.00000 118 2S -0.00001 -0.04821 0.00000 0.03355 0.00000 119 3PX 0.00001 -0.04108 0.00000 0.00690 0.00000 120 3PY 0.00000 0.00000 0.21605 0.00000 0.18107 121 3PZ 0.02065 0.00000 0.00000 -0.00001 0.00000 122 4PX 0.00000 0.06114 0.00000 0.09109 0.00000 123 4PY 0.00000 0.00000 -0.63848 0.00000 -0.46165 124 4PZ -0.07083 -0.00002 0.00000 0.00002 0.00000 121 122 123 124 (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 1.27167 1.27697 19.05613 19.81319 1 1 Al 1S 0.00000 0.00000 0.00000 -0.00419 2 2S 0.00001 0.00000 0.00000 0.03472 3 2PX 0.00000 0.00000 -0.01774 0.00000 4 2PY 0.00003 0.00001 0.00000 -0.01993 5 2PZ -0.12400 -0.12239 0.00000 0.00000 6 3S 0.00001 0.00002 0.00000 -0.02971 7 3PX 0.00000 0.00000 0.12261 0.00000 8 3PY -0.00025 -0.00009 0.00000 0.11941 9 3PZ 0.93410 0.92285 0.00000 0.00002 10 4S -0.00041 0.00010 0.00000 -0.41811 11 4PX 0.00000 0.00000 0.24472 0.00000 12 4PY 0.00010 -0.00010 0.00000 0.24353 13 4PZ 0.39750 0.24002 0.00000 0.00003 14 5D 0 0.00015 0.00023 0.00000 0.07004 15 5D+1 0.00000 0.00000 -0.00002 0.00000 16 5D-1 0.55486 0.57154 0.00000 -0.00003 17 5D+2 0.00011 0.00012 0.00000 -0.00338 18 5D-2 0.00000 0.00000 -0.14303 0.00000 19 2 Cl 1S -0.00984 -0.00817 0.00000 -0.00195 20 2S -0.02960 -0.02926 0.00000 -0.00112 21 2PX 0.00000 0.00000 -0.00508 0.00000 22 2PY 0.00741 0.00530 0.00000 -0.00635 23 2PZ -0.02154 -0.02400 0.00000 0.00057 24 3S -0.36217 -0.31566 0.00000 -0.05829 25 3PX 0.00000 0.00000 0.02717 0.00000 26 3PY -0.01328 -0.00546 0.00000 0.03469 27 3PZ 0.05692 0.06774 0.00000 -0.00383 28 4S 1.01817 0.90212 0.00000 0.11313 29 4PX 0.00000 0.00000 -0.09053 0.00000 30 4PY -0.30480 -0.30123 0.00000 -0.10774 31 4PZ 0.44820 0.42694 0.00000 0.00123 32 5D 0 0.34800 0.35452 0.00000 -0.00952 33 5D+1 0.00000 0.00000 -0.00507 0.00000 34 5D-1 -0.36665 -0.35926 0.00000 -0.00038 35 5D+2 -0.07284 -0.07527 0.00000 -0.00303 36 5D-2 0.00000 0.00000 0.00486 0.00000 37 3 Cl 1S -0.00984 0.00817 0.00000 -0.00195 38 2S -0.02960 0.02926 0.00000 -0.00112 39 2PX 0.00000 0.00000 -0.00508 0.00000 40 2PY -0.00742 0.00528 0.00000 0.00635 41 2PZ 0.02154 -0.02400 0.00000 -0.00057 42 3S -0.36201 0.31578 0.00000 -0.05831 43 3PX 0.00000 0.00000 0.02717 0.00000 44 3PY 0.01331 -0.00538 0.00000 -0.03470 45 3PZ -0.05692 0.06774 0.00000 0.00384 46 4S 1.01781 -0.90235 0.00000 0.11318 47 4PX 0.00000 0.00000 -0.09052 0.00000 48 4PY 0.30442 -0.30119 0.00000 0.10776 49 4PZ -0.44822 0.42715 0.00000 -0.00127 50 5D 0 0.34822 -0.35481 0.00000 -0.00952 51 5D+1 0.00000 0.00000 0.00507 0.00000 52 5D-1 -0.36637 0.35911 0.00000 -0.00039 53 5D+2 -0.07266 0.07515 0.00000 -0.00303 54 5D-2 0.00000 0.00000 -0.00486 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 -0.00419 56 2S -0.00001 0.00000 0.00000 0.03472 57 2PX 0.00000 0.00000 -0.01774 0.00000 58 2PY 0.00003 -0.00001 0.00000 0.01993 59 2PZ 0.12400 -0.12239 0.00000 0.00000 60 3S -0.00001 0.00002 0.00000 -0.02971 61 3PX 0.00000 0.00000 0.12261 0.00000 62 3PY -0.00025 0.00009 0.00000 -0.11941 63 3PZ -0.93410 0.92285 0.00000 0.00002 64 4S 0.00041 0.00010 0.00000 -0.41811 65 4PX 0.00000 0.00000 0.24472 0.00000 66 4PY 0.00010 0.00010 0.00000 -0.24353 67 4PZ -0.39750 0.24002 0.00000 0.00003 68 5D 0 -0.00015 0.00023 0.00000 0.07004 69 5D+1 0.00000 0.00000 -0.00002 0.00000 70 5D-1 0.55486 -0.57154 0.00000 0.00003 71 5D+2 -0.00011 0.00012 0.00000 -0.00338 72 5D-2 0.00000 0.00000 0.14303 0.00000 73 5 Cl 1S 0.00984 0.00817 0.00000 -0.00195 74 2S 0.02960 0.02926 0.00000 -0.00112 75 2PX 0.00000 0.00000 -0.00508 0.00000 76 2PY -0.00742 -0.00528 0.00000 -0.00635 77 2PZ -0.02154 -0.02400 0.00000 -0.00057 78 3S 0.36201 0.31578 0.00000 -0.05831 79 3PX 0.00000 0.00000 0.02717 0.00000 80 3PY 0.01331 0.00538 0.00000 0.03470 81 3PZ 0.05692 0.06774 0.00000 0.00384 82 4S -1.01781 -0.90235 0.00000 0.11318 83 4PX 0.00000 0.00000 -0.09052 0.00000 84 4PY 0.30442 0.30119 0.00000 -0.10776 85 4PZ 0.44822 0.42715 0.00000 -0.00127 86 5D 0 -0.34822 -0.35481 0.00000 -0.00952 87 5D+1 0.00000 0.00000 0.00507 0.00000 88 5D-1 -0.36637 -0.35911 0.00000 0.00039 89 5D+2 0.07266 0.07515 0.00000 -0.00303 90 5D-2 0.00000 0.00000 0.00486 0.00000 91 6 Cl 1S 0.00984 -0.00817 0.00000 -0.00195 92 2S 0.02960 -0.02926 0.00000 -0.00112 93 2PX 0.00000 0.00000 -0.00508 0.00000 94 2PY 0.00741 -0.00530 0.00000 0.00635 95 2PZ 0.02154 -0.02400 0.00000 0.00057 96 3S 0.36217 -0.31566 0.00000 -0.05829 97 3PX 0.00000 0.00000 0.02717 0.00000 98 3PY -0.01328 0.00546 0.00000 -0.03469 99 3PZ -0.05692 0.06774 0.00000 -0.00383 100 4S -1.01817 0.90212 0.00000 0.11313 101 4PX 0.00000 0.00000 -0.09053 0.00000 102 4PY -0.30480 0.30123 0.00000 0.10774 103 4PZ -0.44820 0.42694 0.00000 0.00123 104 5D 0 -0.34800 0.35452 0.00000 -0.00952 105 5D+1 0.00000 0.00000 -0.00507 0.00000 106 5D-1 -0.36665 0.35926 0.00000 0.00038 107 5D+2 0.07284 -0.07527 0.00000 -0.00303 108 5D-2 0.00000 0.00000 -0.00486 0.00000 109 7 Br 1S 0.00000 0.00000 -1.03569 -1.04308 110 2S 0.00000 -0.00004 1.15786 1.30201 111 3PX 0.00000 -0.00002 -0.05033 -0.06220 112 3PY -0.00004 0.00000 0.00000 0.00000 113 3PZ 0.00000 -0.00172 -0.00001 0.00000 114 4PX 0.00000 0.00003 0.18118 0.30399 115 4PY 0.00014 0.00000 0.00000 0.00000 116 4PZ 0.00000 -0.09210 0.00005 0.00003 117 8 Br 1S 0.00000 0.00000 1.03569 -1.04308 118 2S 0.00000 -0.00004 -1.15786 1.30201 119 3PX 0.00000 0.00002 -0.05033 0.06220 120 3PY -0.00004 0.00000 0.00000 0.00000 121 3PZ 0.00000 -0.00172 0.00001 0.00000 122 4PX 0.00000 -0.00003 0.18118 -0.30399 123 4PY 0.00014 0.00000 0.00000 0.00000 124 4PZ 0.00000 -0.09210 -0.00005 0.00003 Density Matrix: 1 2 3 4 5 1 1 Al 1S 2.13090 2 2S -0.53711 2.20268 3 2PX 0.00000 0.00000 1.99345 4 2PY -0.00079 0.00318 0.00000 1.99974 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.01030 6 3S 0.02638 -0.17150 0.00000 -0.01291 0.00000 7 3PX 0.00000 0.00000 0.00401 0.00000 0.00000 8 3PY -0.00022 -0.00038 0.00000 -0.01019 0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00001 -0.03514 10 4S 0.00444 -0.01684 0.00000 0.01538 0.00001 11 4PX 0.00000 0.00000 -0.01844 0.00000 0.00000 12 4PY -0.00249 0.01017 0.00000 -0.02482 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00856 14 5D 0 0.00067 -0.00718 0.00000 -0.00916 -0.00001 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 -0.01434 17 5D+2 -0.00066 0.00452 0.00000 0.00376 0.00000 18 5D-2 0.00000 0.00000 0.00549 0.00000 0.00000 19 2 Cl 1S 0.00047 -0.00229 0.00000 -0.00243 0.00433 20 2S -0.00238 0.01090 0.00000 0.01074 -0.01887 21 2PX 0.00000 0.00000 0.02091 0.00000 0.00000 22 2PY 0.00589 -0.02812 0.00000 0.00215 0.03130 23 2PZ -0.01029 0.04720 0.00000 0.02922 -0.03826 24 3S 0.00245 -0.01580 0.00000 -0.02227 0.03857 25 3PX 0.00000 0.00000 -0.05316 0.00000 0.00000 26 3PY -0.01472 0.07069 0.00000 -0.00553 -0.07929 27 3PZ 0.02567 -0.11534 0.00000 -0.07427 0.09687 28 4S 0.00125 0.00539 0.00000 -0.00273 0.00160 29 4PX 0.00000 0.00000 -0.02653 0.00000 0.00000 30 4PY -0.00549 0.02393 0.00000 -0.00127 -0.03552 31 4PZ 0.01149 -0.04410 0.00000 -0.03318 0.04013 32 5D 0 0.00189 -0.00680 0.00000 -0.00372 0.00171 33 5D+1 0.00000 0.00000 -0.00279 0.00000 0.00000 34 5D-1 -0.00221 0.00824 0.00000 0.00030 -0.00458 35 5D+2 -0.00064 0.00243 0.00000 -0.00063 -0.00171 36 5D-2 0.00000 0.00000 0.00188 0.00000 0.00000 37 3 Cl 1S 0.00004 -0.00039 0.00000 0.00016 0.00007 38 2S -0.00011 0.00120 0.00000 -0.00070 -0.00034 39 2PX 0.00000 0.00000 0.00270 0.00000 0.00000 40 2PY 0.00002 -0.00007 0.00000 0.00125 -0.00082 41 2PZ 0.00031 -0.00189 0.00000 0.00048 0.00020 42 3S 0.00062 -0.00238 0.00000 0.00125 0.00048 43 3PX 0.00000 0.00000 -0.00698 0.00000 0.00000 44 3PY 0.00005 0.00119 0.00000 -0.00312 0.00210 45 3PZ -0.00080 0.00520 0.00000 -0.00133 -0.00052 46 4S -0.00052 0.00014 0.00000 0.00367 0.00100 47 4PX 0.00000 0.00000 -0.00392 0.00000 0.00000 48 4PY -0.00029 0.00102 0.00000 -0.00192 0.00183 49 4PZ -0.00020 0.00225 0.00000 -0.00226 -0.00054 50 5D 0 0.00001 -0.00019 0.00000 0.00005 0.00007 51 5D+1 0.00000 0.00000 -0.00012 0.00000 0.00000 52 5D-1 0.00005 -0.00017 0.00000 0.00018 -0.00006 53 5D+2 0.00000 0.00003 0.00000 -0.00008 -0.00002 54 5D-2 0.00000 0.00000 0.00017 0.00000 0.00000 55 4 Al 1S -0.00011 0.00039 0.00000 0.00000 0.00000 56 2S 0.00039 -0.00178 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 -0.00383 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 -0.00393 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00060 60 3S -0.00193 0.00667 0.00000 -0.00011 0.00000 61 3PX 0.00000 0.00000 0.01135 0.00000 0.00000 62 3PY -0.00102 0.00378 0.00000 0.00716 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00162 64 4S -0.00002 0.00480 0.00000 -0.01786 -0.00001 65 4PX 0.00000 0.00000 -0.00026 0.00000 0.00000 66 4PY -0.00019 0.00217 0.00000 -0.00503 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 68 5D 0 0.00047 -0.00185 0.00000 -0.00103 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00147 71 5D+2 -0.00120 0.00643 0.00000 -0.00803 0.00000 72 5D-2 0.00000 0.00000 0.00341 0.00000 0.00000 73 5 Cl 1S 0.00047 -0.00229 0.00000 -0.00243 -0.00433 74 2S -0.00238 0.01090 0.00000 0.01073 0.01887 75 2PX 0.00000 0.00000 0.02091 0.00000 0.00000 76 2PY 0.00589 -0.02810 0.00000 0.00217 -0.03128 77 2PZ 0.01029 -0.04721 0.00000 -0.02920 -0.03828 78 3S 0.00245 -0.01580 0.00000 -0.02226 -0.03858 79 3PX 0.00000 0.00000 -0.05316 0.00000 0.00000 80 3PY -0.01471 0.07065 0.00000 -0.00559 0.07925 81 3PZ -0.02568 0.11537 0.00000 0.07423 0.09693 82 4S 0.00125 0.00540 0.00000 -0.00274 -0.00160 83 4PX 0.00000 0.00000 -0.02653 0.00000 0.00000 84 4PY -0.00548 0.02392 0.00000 -0.00129 0.03550 85 4PZ -0.01150 0.04411 0.00000 0.03317 0.04016 86 5D 0 0.00189 -0.00681 0.00000 -0.00372 -0.00172 87 5D+1 0.00000 0.00000 0.00279 0.00000 0.00000 88 5D-1 0.00221 -0.00824 0.00000 -0.00030 -0.00458 89 5D+2 -0.00064 0.00243 0.00000 -0.00063 0.00171 90 5D-2 0.00000 0.00000 0.00188 0.00000 0.00000 91 6 Cl 1S 0.00004 -0.00039 0.00000 0.00016 -0.00007 92 2S -0.00011 0.00120 0.00000 -0.00070 0.00034 93 2PX 0.00000 0.00000 0.00270 0.00000 0.00000 94 2PY 0.00002 -0.00007 0.00000 0.00125 0.00082 95 2PZ -0.00031 0.00189 0.00000 -0.00048 0.00020 96 3S 0.00062 -0.00239 0.00000 0.00125 -0.00048 97 3PX 0.00000 0.00000 -0.00698 0.00000 0.00000 98 3PY 0.00006 0.00119 0.00000 -0.00312 -0.00210 99 3PZ 0.00080 -0.00521 0.00000 0.00133 -0.00051 100 4S -0.00052 0.00014 0.00000 0.00368 -0.00100 101 4PX 0.00000 0.00000 -0.00393 0.00000 0.00000 102 4PY -0.00029 0.00102 0.00000 -0.00191 -0.00183 103 4PZ 0.00020 -0.00226 0.00000 0.00226 -0.00054 104 5D 0 0.00001 -0.00020 0.00000 0.00005 -0.00007 105 5D+1 0.00000 0.00000 0.00012 0.00000 0.00000 106 5D-1 -0.00005 0.00017 0.00000 -0.00018 -0.00006 107 5D+2 0.00000 0.00003 0.00000 -0.00008 0.00002 108 5D-2 0.00000 0.00000 0.00017 0.00000 0.00000 109 7 Br 1S -0.00007 -0.00015 0.00655 0.00441 0.00000 110 2S -0.00105 0.00676 0.01519 0.00771 0.00000 111 3PX 0.00873 -0.04163 0.03779 0.04672 0.00001 112 3PY 0.01072 -0.05138 0.05180 0.04363 0.00001 113 3PZ 0.00000 -0.00001 0.00001 0.00001 -0.01421 114 4PX 0.00763 -0.03239 0.03545 0.03994 0.00001 115 4PY 0.00852 -0.03661 0.04127 0.03154 0.00001 116 4PZ 0.00000 -0.00001 0.00001 0.00001 -0.01246 117 8 Br 1S -0.00007 -0.00015 -0.00655 0.00441 0.00000 118 2S -0.00105 0.00676 -0.01519 0.00771 0.00000 119 3PX -0.00873 0.04163 0.03779 -0.04672 -0.00001 120 3PY 0.01072 -0.05138 -0.05180 0.04363 0.00001 121 3PZ 0.00000 -0.00001 -0.00001 0.00001 -0.01421 122 4PX -0.00763 0.03239 0.03545 -0.03994 -0.00001 123 4PY 0.00852 -0.03661 -0.04127 0.03154 0.00001 124 4PZ 0.00000 -0.00001 -0.00001 0.00001 -0.01246 6 7 8 9 10 6 3S 0.56480 7 3PX 0.00000 0.14538 8 3PY 0.01616 0.00000 0.19536 9 3PZ 0.00001 0.00000 -0.00002 0.26640 10 4S 0.00111 0.00000 -0.01419 -0.00001 0.02312 11 4PX 0.00000 0.00838 0.00000 0.00000 0.00000 12 4PY -0.00451 0.00000 0.01416 0.00001 -0.02250 13 4PZ 0.00000 0.00000 0.00000 -0.00958 -0.00001 14 5D 0 0.01965 0.00000 0.03659 0.00002 0.00745 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.00001 0.00000 -0.00002 0.04473 0.00000 17 5D+2 -0.01582 0.00000 -0.00680 0.00001 0.00553 18 5D-2 0.00000 -0.02470 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00186 0.00000 0.00288 -0.00602 -0.01507 20 2S -0.00779 0.00000 -0.01514 0.02867 0.04027 21 2PX 0.00000 -0.05352 0.00000 0.00000 0.00000 22 2PY 0.06410 0.00000 -0.00437 -0.08440 0.01087 23 2PZ -0.12260 0.00000 -0.07465 0.10309 0.00935 24 3S 0.00305 0.00000 0.03798 -0.06283 -0.02724 25 3PX 0.00000 0.13440 0.00000 0.00000 0.00000 26 3PY -0.15116 0.00000 0.00956 0.21052 -0.06331 27 3PZ 0.30944 0.00000 0.18541 -0.25314 -0.02423 28 4S -0.05013 0.00000 -0.01790 0.03707 -0.01210 29 4PX 0.00000 0.06464 0.00000 0.00000 0.00000 30 4PY -0.04378 0.00000 0.00924 0.07768 -0.02972 31 4PZ 0.10547 0.00000 0.06785 -0.08160 -0.01192 32 5D 0 0.01661 0.00000 0.00976 -0.00719 -0.00192 33 5D+1 0.00000 0.00636 0.00000 0.00000 0.00000 34 5D-1 -0.01839 0.00000 -0.00210 0.01431 -0.00125 35 5D+2 -0.00510 0.00000 0.00103 0.00501 -0.00099 36 5D-2 0.00000 -0.00427 0.00000 0.00000 0.00000 37 3 Cl 1S -0.00063 0.00000 -0.00044 -0.00020 0.00586 38 2S 0.00113 0.00000 0.00201 0.00114 -0.01482 39 2PX 0.00000 -0.00745 0.00000 0.00000 0.00000 40 2PY 0.00095 0.00000 -0.00519 0.00271 0.00773 41 2PZ 0.00201 0.00000 -0.00140 -0.00058 0.01283 42 3S 0.00228 0.00000 -0.00207 -0.00087 0.00830 43 3PX 0.00000 0.01796 0.00000 0.00000 0.00000 44 3PY 0.00437 0.00000 0.01384 -0.00728 -0.05361 45 3PZ -0.00333 0.00000 0.00365 0.00172 -0.04202 46 4S 0.00127 0.00000 -0.01107 -0.00688 -0.00094 47 4PX 0.00000 0.01231 0.00000 0.00000 0.00000 48 4PY 0.00104 0.00000 0.00447 -0.00492 -0.02555 49 4PZ -0.00270 0.00000 0.00649 0.00123 -0.01787 50 5D 0 0.00001 0.00000 -0.00020 -0.00016 0.00256 51 5D+1 0.00000 0.00022 0.00000 0.00000 0.00000 52 5D-1 0.00043 0.00000 -0.00071 0.00012 0.00092 53 5D+2 -0.00021 0.00000 0.00021 -0.00001 0.00100 54 5D-2 0.00000 -0.00041 0.00000 0.00000 0.00000 55 4 Al 1S -0.00193 0.00000 0.00102 0.00000 -0.00002 56 2S 0.00667 0.00000 -0.00378 0.00000 0.00480 57 2PX 0.00000 0.01135 0.00000 0.00000 0.00000 58 2PY 0.00011 0.00000 0.00716 0.00000 0.01786 59 2PZ 0.00000 0.00000 0.00000 -0.00162 -0.00001 60 3S -0.02186 0.00000 0.00215 0.00000 0.00119 61 3PX 0.00000 -0.02937 0.00000 0.00000 0.00000 62 3PY -0.00215 0.00000 -0.02058 0.00000 -0.03326 63 3PZ 0.00000 0.00000 0.00000 0.00285 0.00001 64 4S 0.00119 0.00000 0.03326 0.00001 -0.01998 65 4PX 0.00000 -0.00406 0.00000 0.00000 0.00000 66 4PY 0.00603 0.00000 0.00901 0.00000 -0.02181 67 4PZ 0.00000 0.00000 -0.00001 0.01071 0.00000 68 5D 0 0.00477 0.00000 0.00245 0.00000 -0.00310 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00390 0.00000 71 5D+2 -0.01549 0.00000 0.01993 0.00000 -0.00361 72 5D-2 0.00000 -0.00874 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00186 0.00000 0.00288 0.00602 -0.01508 74 2S -0.00779 0.00000 -0.01513 -0.02868 0.04028 75 2PX 0.00000 -0.05352 0.00000 0.00000 0.00000 76 2PY 0.06405 0.00000 -0.00443 0.08436 0.01087 77 2PZ 0.12263 0.00000 0.07460 0.10316 -0.00934 78 3S 0.00305 0.00000 0.03796 0.06284 -0.02724 79 3PX 0.00000 0.13440 0.00000 0.00000 0.00000 80 3PY -0.15104 0.00000 0.00972 -0.21042 -0.06329 81 3PZ -0.30950 0.00000 -0.18531 -0.25330 0.02419 82 4S -0.05014 0.00000 -0.01788 -0.03708 -0.01210 83 4PX 0.00000 0.06464 0.00000 0.00000 0.00000 84 4PY -0.04374 0.00000 0.00930 -0.07765 -0.02971 85 4PZ -0.10548 0.00000 -0.06782 -0.08166 0.01190 86 5D 0 0.01662 0.00000 0.00976 0.00721 -0.00192 87 5D+1 0.00000 -0.00636 0.00000 0.00000 0.00000 88 5D-1 0.01838 0.00000 0.00209 0.01430 0.00126 89 5D+2 -0.00510 0.00000 0.00103 -0.00501 -0.00099 90 5D-2 0.00000 -0.00427 0.00000 0.00000 0.00000 91 6 Cl 1S -0.00063 0.00000 -0.00044 0.00020 0.00586 92 2S 0.00112 0.00000 0.00201 -0.00114 -0.01481 93 2PX 0.00000 -0.00746 0.00000 0.00000 0.00000 94 2PY 0.00094 0.00000 -0.00518 -0.00271 0.00773 95 2PZ -0.00201 0.00000 0.00140 -0.00057 -0.01283 96 3S 0.00228 0.00000 -0.00208 0.00086 0.00830 97 3PX 0.00000 0.01798 0.00000 0.00000 0.00000 98 3PY 0.00440 0.00000 0.01382 0.00728 -0.05362 99 3PZ 0.00333 0.00000 -0.00366 0.00171 0.04205 100 4S 0.00127 0.00000 -0.01107 0.00688 -0.00094 101 4PX 0.00000 0.01232 0.00000 0.00000 0.00000 102 4PY 0.00106 0.00000 0.00446 0.00492 -0.02556 103 4PZ 0.00270 0.00000 -0.00650 0.00123 0.01789 104 5D 0 0.00001 0.00000 -0.00020 0.00016 0.00256 105 5D+1 0.00000 -0.00022 0.00000 0.00000 0.00000 106 5D-1 -0.00043 0.00000 0.00071 0.00012 -0.00091 107 5D+2 -0.00021 0.00000 0.00021 0.00001 0.00100 108 5D-2 0.00000 -0.00041 0.00000 0.00000 0.00000 109 7 Br 1S -0.00697 -0.00790 -0.00370 0.00000 -0.00247 110 2S -0.03615 -0.01364 0.00151 0.00000 -0.00600 111 3PX 0.10010 -0.09354 -0.12158 -0.00002 -0.01169 112 3PY 0.12151 -0.13198 -0.11254 -0.00003 0.00887 113 3PZ 0.00002 -0.00002 -0.00003 0.04128 0.00000 114 4PX 0.07106 -0.07729 -0.09223 -0.00002 -0.00900 115 4PY 0.08513 -0.09507 -0.08273 -0.00002 -0.00044 116 4PZ 0.00002 -0.00002 -0.00002 0.03010 0.00000 117 8 Br 1S -0.00697 0.00790 -0.00370 0.00000 -0.00247 118 2S -0.03615 0.01364 0.00151 0.00000 -0.00600 119 3PX -0.10010 -0.09354 0.12158 0.00002 0.01169 120 3PY 0.12151 0.13198 -0.11254 -0.00003 0.00887 121 3PZ 0.00002 0.00002 -0.00003 0.04128 0.00000 122 4PX -0.07106 -0.07729 0.09223 0.00002 0.00900 123 4PY 0.08513 0.09507 -0.08273 -0.00002 -0.00044 124 4PZ 0.00002 0.00002 -0.00002 0.03010 0.00000 11 12 13 14 15 11 4PX 0.01328 12 4PY 0.00000 0.03490 13 4PZ 0.00000 0.00000 0.01606 14 5D 0 0.00000 -0.01896 -0.00001 0.02342 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.01147 16 5D-1 0.00000 0.00001 -0.01502 0.00000 0.00000 17 5D+2 0.00000 -0.00552 0.00000 0.00202 0.00000 18 5D-2 0.01106 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.00051 0.00869 0.00275 0.00000 20 2S 0.00000 0.00254 -0.02350 -0.01246 0.00000 21 2PX -0.02153 0.00000 0.00000 0.00000 0.02772 22 2PY 0.00000 -0.03120 -0.00884 0.03446 0.00000 23 2PZ 0.00000 -0.00964 -0.02039 -0.01065 0.00000 24 3S 0.00000 -0.00455 0.01536 0.02491 0.00000 25 3PX 0.07295 0.00000 0.00000 0.00000 -0.07022 26 3PY 0.00000 0.11511 0.03319 -0.08375 0.00000 27 3PZ 0.00000 0.03913 0.05918 0.02070 0.00000 28 4S 0.00000 -0.00459 0.01089 0.00412 0.00000 29 4PX 0.03693 0.00000 0.00000 0.00000 -0.03931 30 4PY 0.00000 0.05545 0.01879 -0.03956 0.00000 31 4PZ 0.00000 0.02012 0.02832 0.00289 0.00000 32 5D 0 0.00000 0.00273 0.00224 0.00072 0.00000 33 5D+1 0.00217 0.00000 0.00000 0.00000 -0.00187 34 5D-1 0.00000 0.00275 -0.00036 -0.00295 0.00000 35 5D+2 0.00000 0.00198 0.00062 -0.00132 0.00000 36 5D-2 -0.00096 0.00000 0.00000 0.00000 0.00133 37 3 Cl 1S 0.00000 -0.00293 0.00233 -0.00022 0.00000 38 2S 0.00000 0.00769 -0.00558 0.00088 0.00000 39 2PX 0.00152 0.00000 0.00000 0.00000 0.00110 40 2PY 0.00000 -0.00833 -0.00050 -0.00021 0.00000 41 2PZ 0.00000 -0.00426 0.00036 -0.00116 0.00000 42 3S 0.00000 -0.00445 0.00227 -0.00163 0.00000 43 3PX -0.00753 0.00000 0.00000 0.00000 -0.00317 44 3PY 0.00000 0.04056 0.00054 0.00041 0.00000 45 3PZ 0.00000 0.01652 -0.00047 0.00293 0.00000 46 4S 0.00000 -0.00131 -0.00425 -0.00206 0.00000 47 4PX -0.00376 0.00000 0.00000 0.00000 -0.00175 48 4PY 0.00000 0.01842 -0.00174 0.00082 0.00000 49 4PZ 0.00000 0.00741 0.00123 0.00256 0.00000 50 5D 0 0.00000 -0.00117 -0.00018 -0.00014 0.00000 51 5D+1 0.00018 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 -0.00073 -0.00032 -0.00015 0.00000 53 5D+2 0.00000 -0.00066 -0.00025 0.00006 0.00000 54 5D-2 -0.00010 0.00000 0.00000 0.00000 0.00011 55 4 Al 1S 0.00000 0.00019 0.00000 0.00047 0.00000 56 2S 0.00000 -0.00217 0.00000 -0.00185 0.00000 57 2PX -0.00026 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 -0.00503 0.00000 0.00103 0.00000 59 2PZ 0.00000 0.00000 -0.00043 0.00000 0.00000 60 3S 0.00000 -0.00603 0.00000 0.00477 0.00000 61 3PX -0.00406 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00901 0.00001 -0.00245 0.00000 63 3PZ 0.00000 0.00000 0.01071 0.00000 0.00000 64 4S 0.00000 0.02181 0.00000 -0.00310 0.00000 65 4PX -0.00010 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.02120 0.00001 -0.00581 0.00000 67 4PZ 0.00000 -0.00001 0.00626 0.00000 0.00000 68 5D 0 0.00000 0.00581 0.00000 -0.00061 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00103 70 5D-1 0.00000 0.00000 0.00346 0.00000 0.00000 71 5D+2 0.00000 0.00049 0.00000 0.00597 0.00000 72 5D-2 -0.00191 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 -0.00051 -0.00869 0.00275 0.00000 74 2S 0.00000 0.00252 0.02350 -0.01247 0.00000 75 2PX -0.02153 0.00000 0.00000 0.00000 -0.02772 76 2PY 0.00000 -0.03120 0.00884 0.03445 0.00000 77 2PZ 0.00000 0.00964 -0.02039 0.01069 0.00000 78 3S 0.00000 -0.00455 -0.01536 0.02493 0.00000 79 3PX 0.07295 0.00000 0.00000 0.00000 0.07024 80 3PY 0.00000 0.11513 -0.03318 -0.08374 0.00000 81 3PZ 0.00000 -0.03910 0.05917 -0.02080 0.00000 82 4S 0.00000 -0.00459 -0.01089 0.00413 0.00000 83 4PX 0.03693 0.00000 0.00000 0.00000 0.03932 84 4PY 0.00000 0.05546 -0.01879 -0.03955 0.00000 85 4PZ 0.00000 -0.02011 0.02831 -0.00293 0.00000 86 5D 0 0.00000 0.00273 -0.00224 0.00073 0.00000 87 5D+1 -0.00217 0.00000 0.00000 0.00000 -0.00188 88 5D-1 0.00000 -0.00275 -0.00035 0.00295 0.00000 89 5D+2 0.00000 0.00198 -0.00062 -0.00132 0.00000 90 5D-2 -0.00096 0.00000 0.00000 0.00000 -0.00133 91 6 Cl 1S 0.00000 -0.00293 -0.00234 -0.00022 0.00000 92 2S 0.00000 0.00768 0.00558 0.00088 0.00000 93 2PX 0.00152 0.00000 0.00000 0.00000 -0.00110 94 2PY 0.00000 -0.00833 0.00049 -0.00021 0.00000 95 2PZ 0.00000 0.00427 0.00037 0.00116 0.00000 96 3S 0.00000 -0.00445 -0.00227 -0.00164 0.00000 97 3PX -0.00753 0.00000 0.00000 0.00000 0.00317 98 3PY 0.00000 0.04057 -0.00052 0.00040 0.00000 99 3PZ 0.00000 -0.01654 -0.00049 -0.00293 0.00000 100 4S 0.00000 -0.00131 0.00425 -0.00206 0.00000 101 4PX -0.00376 0.00000 0.00000 0.00000 0.00175 102 4PY 0.00000 0.01843 0.00175 0.00082 0.00000 103 4PZ 0.00000 -0.00742 0.00122 -0.00256 0.00000 104 5D 0 0.00000 -0.00117 0.00017 -0.00014 0.00000 105 5D+1 -0.00018 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00073 -0.00032 0.00015 0.00000 107 5D+2 0.00000 -0.00066 0.00025 0.00006 0.00000 108 5D-2 -0.00010 0.00000 0.00000 0.00000 -0.00011 109 7 Br 1S 0.00296 0.00743 0.00000 -0.00457 0.00000 110 2S 0.01075 0.02307 0.00000 -0.01343 0.00000 111 3PX 0.02824 0.00429 0.00000 -0.02961 0.00001 112 3PY 0.01242 0.01673 0.00001 -0.03751 0.00001 113 3PZ 0.00000 0.00000 0.04331 -0.00002 -0.02165 114 4PX 0.02428 0.00491 0.00000 -0.02469 0.00001 115 4PY 0.01362 0.02150 0.00001 -0.03267 0.00001 116 4PZ 0.00000 0.00000 0.03667 -0.00001 -0.02138 117 8 Br 1S -0.00296 0.00743 0.00000 -0.00457 0.00000 118 2S -0.01075 0.02307 0.00000 -0.01343 0.00000 119 3PX 0.02824 -0.00429 0.00000 0.02961 0.00001 120 3PY -0.01242 0.01673 0.00001 -0.03751 -0.00001 121 3PZ 0.00000 0.00000 0.04331 -0.00002 0.02165 122 4PX 0.02428 -0.00491 0.00000 0.02469 0.00001 123 4PY -0.01362 0.02150 0.00001 -0.03267 -0.00001 124 4PZ 0.00000 0.00000 0.03667 -0.00001 0.02138 16 17 18 19 20 16 5D-1 0.01964 17 5D+2 0.00000 0.00547 18 5D-2 0.00000 0.00000 0.01708 19 2 Cl 1S -0.00340 -0.00048 0.00000 2.16356 20 2S 0.01538 0.00255 0.00000 -0.62708 2.40730 21 2PX 0.00000 0.00000 -0.01701 0.00000 0.00000 22 2PY 0.00064 0.00757 0.00000 -0.00204 0.00913 23 2PZ 0.03822 0.01000 0.00000 0.00344 -0.01559 24 3S -0.02994 -0.00550 0.00000 0.09434 -0.49474 25 3PX 0.00000 0.00000 0.04348 0.00000 0.00000 26 3PY -0.00561 -0.02073 0.00000 0.00577 -0.02544 27 3PZ -0.08814 -0.02370 0.00000 -0.00962 0.04260 28 4S -0.00720 -0.00015 0.00000 0.07971 -0.30454 29 4PX 0.00000 0.00000 0.02306 0.00000 0.00000 30 4PY -0.00889 -0.01149 0.00000 0.00024 -0.00912 31 4PZ -0.03697 -0.01036 0.00000 -0.00226 0.02043 32 5D 0 -0.00305 -0.00144 0.00000 0.00089 -0.00364 33 5D+1 0.00000 0.00000 0.00074 0.00000 0.00000 34 5D-1 0.00223 0.00001 0.00000 -0.00112 0.00448 35 5D+2 0.00009 -0.00023 0.00000 -0.00027 0.00107 36 5D-2 0.00000 0.00000 0.00002 0.00000 0.00000 37 3 Cl 1S 0.00026 0.00011 0.00000 -0.00002 0.00006 38 2S -0.00099 -0.00053 0.00000 0.00006 -0.00022 39 2PX 0.00000 0.00000 0.00107 0.00000 0.00000 40 2PY -0.00122 -0.00337 0.00000 0.00016 -0.00068 41 2PZ 0.00037 0.00237 0.00000 -0.00011 0.00058 42 3S 0.00133 0.00163 0.00000 -0.00029 0.00089 43 3PX 0.00000 0.00000 -0.00178 0.00000 0.00000 44 3PY 0.00356 0.00983 0.00000 -0.00037 0.00145 45 3PZ -0.00096 -0.00580 0.00000 0.00028 -0.00155 46 4S 0.00300 -0.00062 0.00000 0.00048 -0.00091 47 4PX 0.00000 0.00000 -0.00174 0.00000 0.00000 48 4PY 0.00290 0.00600 0.00000 -0.00083 0.00267 49 4PZ -0.00087 -0.00157 0.00000 0.00004 -0.00053 50 5D 0 0.00017 0.00017 0.00000 0.00001 0.00004 51 5D+1 0.00000 0.00000 -0.00025 0.00000 0.00000 52 5D-1 0.00002 0.00001 0.00000 0.00001 -0.00001 53 5D+2 0.00009 0.00003 0.00000 0.00002 -0.00003 54 5D-2 0.00000 0.00000 0.00022 0.00000 0.00000 55 4 Al 1S 0.00000 -0.00120 0.00000 0.00004 -0.00011 56 2S 0.00000 0.00643 0.00000 -0.00039 0.00120 57 2PX 0.00000 0.00000 -0.00341 0.00000 0.00000 58 2PY 0.00000 0.00803 0.00000 -0.00016 0.00070 59 2PZ 0.00147 0.00000 0.00000 -0.00007 0.00034 60 3S 0.00000 -0.01549 0.00000 -0.00063 0.00112 61 3PX 0.00000 0.00000 0.00874 0.00000 0.00000 62 3PY 0.00000 -0.01993 0.00000 0.00044 -0.00201 63 3PZ -0.00390 0.00000 0.00000 0.00020 -0.00114 64 4S 0.00000 -0.00361 0.00000 0.00586 -0.01481 65 4PX 0.00000 0.00000 0.00191 0.00000 0.00000 66 4PY 0.00000 -0.00049 0.00000 0.00293 -0.00768 67 4PZ -0.00346 0.00000 0.00000 -0.00234 0.00558 68 5D 0 0.00000 0.00597 0.00000 -0.00022 0.00088 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 -0.00262 0.00000 0.00000 0.00026 -0.00099 71 5D+2 0.00000 0.00121 0.00000 0.00011 -0.00053 72 5D-2 0.00000 0.00000 0.00032 0.00000 0.00000 73 5 Cl 1S 0.00340 -0.00048 0.00000 0.00000 -0.00004 74 2S -0.01537 0.00254 0.00000 -0.00004 0.00019 75 2PX 0.00000 0.00000 -0.01700 0.00000 0.00000 76 2PY -0.00068 0.00757 0.00000 0.00034 -0.00184 77 2PZ 0.03821 -0.00998 0.00000 -0.00135 0.00577 78 3S 0.02993 -0.00549 0.00000 0.00003 -0.00035 79 3PX 0.00000 0.00000 0.04345 0.00000 0.00000 80 3PY 0.00571 -0.02073 0.00000 -0.00100 0.00534 81 3PZ -0.08813 0.02366 0.00000 0.00340 -0.01483 82 4S 0.00720 -0.00015 0.00000 0.00115 -0.00474 83 4PX 0.00000 0.00000 0.02304 0.00000 0.00000 84 4PY 0.00894 -0.01149 0.00000 -0.00033 0.00364 85 4PZ -0.03697 0.01034 0.00000 -0.00033 -0.00161 86 5D 0 0.00306 -0.00144 0.00000 0.00002 0.00032 87 5D+1 0.00000 0.00000 -0.00074 0.00000 0.00000 88 5D-1 0.00223 0.00000 0.00000 -0.00007 0.00026 89 5D+2 -0.00009 -0.00023 0.00000 0.00005 -0.00003 90 5D-2 0.00000 0.00000 0.00002 0.00000 0.00000 91 6 Cl 1S -0.00026 0.00011 0.00000 0.00005 -0.00002 92 2S 0.00099 -0.00053 0.00000 -0.00002 -0.00019 93 2PX 0.00000 0.00000 0.00107 0.00000 0.00000 94 2PY 0.00122 -0.00338 0.00000 0.00000 -0.00013 95 2PZ 0.00037 -0.00237 0.00000 0.00004 -0.00027 96 3S -0.00133 0.00163 0.00000 0.00085 -0.00193 97 3PX 0.00000 0.00000 -0.00179 0.00000 0.00000 98 3PY -0.00356 0.00984 0.00000 0.00005 0.00005 99 3PZ -0.00096 0.00580 0.00000 -0.00008 0.00066 100 4S -0.00300 -0.00062 0.00000 -0.00248 0.00568 101 4PX 0.00000 0.00000 -0.00174 0.00000 0.00000 102 4PY -0.00290 0.00600 0.00000 -0.00088 0.00220 103 4PZ -0.00087 0.00157 0.00000 -0.00030 0.00072 104 5D 0 -0.00017 0.00017 0.00000 0.00003 -0.00007 105 5D+1 0.00000 0.00000 0.00025 0.00000 0.00000 106 5D-1 0.00002 -0.00001 0.00000 -0.00004 0.00009 107 5D+2 -0.00009 0.00003 0.00000 0.00001 -0.00003 108 5D-2 0.00000 0.00000 0.00022 0.00000 0.00000 109 7 Br 1S 0.00000 0.00255 0.00668 -0.00007 0.00012 110 2S 0.00000 0.00747 0.01949 0.00069 -0.00187 111 3PX 0.00001 -0.02138 0.04637 -0.00066 0.00283 112 3PY 0.00001 0.01641 0.04645 -0.00221 0.00849 113 3PZ -0.02782 0.00000 0.00001 0.00160 -0.00726 114 4PX 0.00001 -0.01728 0.03923 -0.00076 0.00237 115 4PY 0.00001 0.01163 0.03792 0.00104 -0.00053 116 4PZ -0.02422 0.00000 0.00001 0.00043 -0.00465 117 8 Br 1S 0.00000 0.00255 -0.00668 -0.00007 0.00012 118 2S 0.00000 0.00747 -0.01949 0.00069 -0.00187 119 3PX -0.00001 0.02138 0.04637 0.00066 -0.00283 120 3PY 0.00001 0.01641 -0.04645 -0.00221 0.00849 121 3PZ -0.02782 0.00000 -0.00001 0.00160 -0.00726 122 4PX -0.00001 0.01728 0.03923 0.00076 -0.00237 123 4PY 0.00001 0.01163 -0.03792 0.00104 -0.00053 124 4PZ -0.02422 0.00000 -0.00001 0.00043 -0.00465 21 22 23 24 25 21 2PX 2.11794 22 2PY 0.00000 2.11294 23 2PZ 0.00000 0.01034 2.10138 24 3S 0.00000 -0.01890 0.03242 1.15327 25 3PX -0.33581 0.00000 0.00000 0.00000 1.00566 26 3PY 0.00000 -0.32277 -0.02842 0.04606 0.00000 27 3PZ 0.00000 -0.02848 -0.29084 -0.08304 0.00000 28 4S 0.00000 -0.03339 0.05468 0.49074 0.00000 29 4PX -0.22770 0.00000 0.00000 0.00000 0.53413 30 4PY 0.00000 -0.20372 -0.03819 0.03148 0.00000 31 4PZ 0.00000 -0.03848 -0.15842 -0.06030 0.00000 32 5D 0 0.00000 -0.00335 -0.01282 0.00699 0.00000 33 5D+1 -0.01096 0.00000 0.00000 0.00000 0.02886 34 5D-1 0.00000 -0.01094 0.00690 -0.00845 0.00000 35 5D+2 0.00000 -0.00646 -0.00002 -0.00202 0.00000 36 5D-2 0.00616 0.00000 0.00000 0.00000 -0.01626 37 3 Cl 1S 0.00000 -0.00016 0.00011 -0.00029 0.00000 38 2S 0.00000 0.00068 -0.00058 0.00089 0.00000 39 2PX -0.00175 0.00000 0.00000 0.00000 0.00479 40 2PY 0.00000 0.00085 -0.00086 0.00216 0.00000 41 2PZ 0.00000 -0.00086 0.00090 -0.00063 0.00000 42 3S 0.00000 -0.00216 0.00063 -0.00101 0.00000 43 3PX 0.00479 0.00000 0.00000 0.00000 -0.01339 44 3PY 0.00000 -0.00263 0.00205 -0.00657 0.00000 45 3PZ 0.00000 0.00225 -0.00232 0.00124 0.00000 46 4S 0.00000 -0.00112 0.00298 -0.00055 0.00000 47 4PX 0.00225 0.00000 0.00000 0.00000 -0.00515 48 4PY 0.00000 -0.00035 0.00285 -0.00526 0.00000 49 4PZ 0.00000 0.00208 -0.00194 0.00051 0.00000 50 5D 0 0.00000 -0.00015 0.00014 -0.00005 0.00000 51 5D+1 0.00020 0.00000 0.00000 0.00000 -0.00055 52 5D-1 0.00000 -0.00003 0.00008 0.00008 0.00000 53 5D+2 0.00000 0.00002 -0.00001 0.00007 0.00000 54 5D-2 -0.00029 0.00000 0.00000 0.00000 0.00074 55 4 Al 1S 0.00000 -0.00002 -0.00031 0.00062 0.00000 56 2S 0.00000 0.00007 0.00189 -0.00239 0.00000 57 2PX 0.00270 0.00000 0.00000 0.00000 -0.00698 58 2PY 0.00000 0.00125 0.00048 -0.00125 0.00000 59 2PZ 0.00000 -0.00082 0.00020 -0.00048 0.00000 60 3S 0.00000 -0.00094 -0.00201 0.00228 0.00000 61 3PX -0.00746 0.00000 0.00000 0.00000 0.01798 62 3PY 0.00000 -0.00518 -0.00140 0.00208 0.00000 63 3PZ 0.00000 0.00271 -0.00057 0.00086 0.00000 64 4S 0.00000 -0.00773 -0.01283 0.00830 0.00000 65 4PX 0.00152 0.00000 0.00000 0.00000 -0.00753 66 4PY 0.00000 -0.00833 -0.00427 0.00445 0.00000 67 4PZ 0.00000 -0.00049 0.00037 -0.00227 0.00000 68 5D 0 0.00000 0.00021 0.00116 -0.00164 0.00000 69 5D+1 -0.00110 0.00000 0.00000 0.00000 0.00317 70 5D-1 0.00000 0.00122 -0.00037 0.00133 0.00000 71 5D+2 0.00000 0.00338 -0.00237 0.00163 0.00000 72 5D-2 -0.00107 0.00000 0.00000 0.00000 0.00179 73 5 Cl 1S 0.00000 0.00034 0.00135 0.00003 0.00000 74 2S 0.00000 -0.00183 -0.00577 -0.00035 0.00000 75 2PX -0.00576 0.00000 0.00000 0.00000 0.01423 76 2PY 0.00000 -0.00281 -0.00060 0.00152 0.00000 77 2PZ 0.00000 0.00059 0.01842 -0.01331 0.00000 78 3S 0.00000 0.00152 0.01331 0.00155 0.00000 79 3PX 0.01423 0.00000 0.00000 0.00000 -0.03321 80 3PY 0.00000 0.00691 0.00188 -0.00233 0.00000 81 3PZ 0.00000 -0.00160 -0.04820 0.03017 0.00000 82 4S 0.00000 0.02032 0.00721 0.01038 0.00000 83 4PX 0.01500 0.00000 0.00000 0.00000 -0.04347 84 4PY 0.00000 0.00250 0.00760 -0.00729 0.00000 85 4PZ 0.00000 -0.00880 -0.02669 0.00886 0.00000 86 5D 0 0.00000 -0.00067 -0.00219 -0.00140 0.00000 87 5D+1 0.00114 0.00000 0.00000 0.00000 -0.00262 88 5D-1 0.00000 0.00025 0.00098 -0.00093 0.00000 89 5D+2 0.00000 0.00014 -0.00038 -0.00001 0.00000 90 5D-2 -0.00017 0.00000 0.00000 0.00000 0.00062 91 6 Cl 1S 0.00000 0.00000 0.00004 0.00085 0.00000 92 2S 0.00000 0.00013 -0.00027 -0.00193 0.00000 93 2PX -0.00117 0.00000 0.00000 0.00000 0.00306 94 2PY 0.00000 0.00009 -0.00014 -0.00015 0.00000 95 2PZ 0.00000 0.00014 -0.00089 -0.00003 0.00000 96 3S 0.00000 0.00015 -0.00003 0.00118 0.00000 97 3PX 0.00306 0.00000 0.00000 0.00000 -0.00809 98 3PY 0.00000 -0.00045 0.00026 -0.00038 0.00000 99 3PZ 0.00000 -0.00027 0.00231 0.00013 0.00000 100 4S 0.00000 -0.00164 0.00249 -0.00186 0.00000 101 4PX 0.00194 0.00000 0.00000 0.00000 -0.00440 102 4PY 0.00000 0.00107 0.00108 -0.00126 0.00000 103 4PZ 0.00000 -0.00101 0.00165 0.00009 0.00000 104 5D 0 0.00000 0.00010 0.00004 0.00010 0.00000 105 5D+1 -0.00012 0.00000 0.00000 0.00000 0.00037 106 5D-1 0.00000 -0.00016 -0.00009 0.00005 0.00000 107 5D+2 0.00000 0.00013 -0.00010 0.00005 0.00000 108 5D-2 -0.00014 0.00000 0.00000 0.00000 0.00034 109 7 Br 1S -0.00440 -0.00413 0.00172 -0.00049 0.01155 110 2S -0.01903 -0.01706 0.00334 0.00141 0.05243 111 3PX -0.00715 -0.01535 0.00877 -0.01034 0.02019 112 3PY -0.01571 -0.01819 0.01597 -0.01895 0.04081 113 3PZ 0.00848 0.01411 -0.00342 0.01114 -0.02412 114 4PX -0.00874 -0.01687 0.00664 -0.00631 0.02053 115 4PY -0.02020 -0.02141 0.01160 -0.01025 0.05675 116 4PZ 0.00598 0.01661 -0.00429 0.01157 -0.01446 117 8 Br 1S 0.00440 -0.00413 0.00172 -0.00049 -0.01155 118 2S 0.01903 -0.01706 0.00334 0.00141 -0.05243 119 3PX -0.00715 0.01535 -0.00877 0.01034 0.02019 120 3PY 0.01571 -0.01819 0.01597 -0.01895 -0.04081 121 3PZ -0.00848 0.01411 -0.00342 0.01114 0.02412 122 4PX -0.00874 0.01687 -0.00664 0.00631 0.02053 123 4PY 0.02020 -0.02141 0.01160 -0.01025 -0.05675 124 4PZ -0.00598 0.01661 -0.00429 0.01157 0.01446 26 27 28 29 30 26 3PY 0.97414 27 3PZ 0.07690 0.88669 28 4S 0.09288 -0.13981 0.24136 29 4PX 0.00000 0.00000 0.00000 0.28573 30 4PY 0.46771 0.09591 0.03983 0.00000 0.23121 31 4PZ 0.09894 0.35741 -0.05819 0.00000 0.07057 32 5D 0 0.00805 0.03510 -0.00111 0.00000 0.00621 33 5D+1 0.00000 0.00000 0.00000 0.01521 0.00000 34 5D-1 0.02941 -0.01976 0.00162 0.00000 0.01223 35 5D+2 0.01719 -0.00038 0.00079 0.00000 0.00797 36 5D-2 0.00000 0.00000 0.00000 -0.00861 0.00000 37 3 Cl 1S 0.00037 -0.00028 0.00048 0.00000 0.00083 38 2S -0.00145 0.00155 -0.00091 0.00000 -0.00267 39 2PX 0.00000 0.00000 0.00000 0.00225 0.00000 40 2PY -0.00263 0.00224 0.00112 0.00000 -0.00035 41 2PZ 0.00205 -0.00232 -0.00299 0.00000 0.00285 42 3S 0.00657 -0.00123 -0.00055 0.00000 0.00526 43 3PX 0.00000 0.00000 0.00000 -0.00515 0.00000 44 3PY 0.00889 -0.00512 0.00086 0.00000 -0.00249 45 3PZ -0.00513 0.00615 0.00894 0.00000 -0.00868 46 4S -0.00085 -0.00894 -0.00150 0.00000 0.00094 47 4PX 0.00000 0.00000 0.00000 -0.00185 0.00000 48 4PY -0.00248 -0.00868 -0.00094 0.00000 -0.00466 49 4PZ -0.00510 0.00485 0.00390 0.00000 -0.00545 50 5D 0 0.00046 -0.00033 -0.00057 0.00000 0.00062 51 5D+1 0.00000 0.00000 0.00000 -0.00039 0.00000 52 5D-1 0.00020 -0.00015 -0.00009 0.00000 0.00022 53 5D+2 -0.00004 0.00006 -0.00024 0.00000 0.00012 54 5D-2 0.00000 0.00000 0.00000 0.00046 0.00000 55 4 Al 1S -0.00006 0.00080 -0.00052 0.00000 0.00029 56 2S -0.00119 -0.00521 0.00014 0.00000 -0.00102 57 2PX 0.00000 0.00000 0.00000 -0.00393 0.00000 58 2PY -0.00312 -0.00133 -0.00368 0.00000 -0.00191 59 2PZ 0.00210 -0.00051 -0.00100 0.00000 0.00183 60 3S -0.00440 0.00333 0.00127 0.00000 -0.00106 61 3PX 0.00000 0.00000 0.00000 0.01232 0.00000 62 3PY 0.01382 0.00366 0.01107 0.00000 0.00446 63 3PZ -0.00728 0.00171 0.00688 0.00000 -0.00492 64 4S 0.05362 0.04205 -0.00094 0.00000 0.02556 65 4PX 0.00000 0.00000 0.00000 -0.00376 0.00000 66 4PY 0.04057 0.01654 0.00131 0.00000 0.01843 67 4PZ 0.00052 -0.00049 0.00425 0.00000 -0.00175 68 5D 0 -0.00040 -0.00293 -0.00206 0.00000 -0.00082 69 5D+1 0.00000 0.00000 0.00000 0.00175 0.00000 70 5D-1 -0.00356 0.00096 0.00300 0.00000 -0.00290 71 5D+2 -0.00984 0.00580 -0.00062 0.00000 -0.00600 72 5D-2 0.00000 0.00000 0.00000 0.00174 0.00000 73 5 Cl 1S -0.00100 -0.00340 0.00115 0.00000 -0.00033 74 2S 0.00534 0.01483 -0.00474 0.00000 0.00364 75 2PX 0.00000 0.00000 0.00000 0.01500 0.00000 76 2PY 0.00691 0.00162 0.02032 0.00000 0.00250 77 2PZ -0.00185 -0.04820 -0.00721 0.00000 -0.00759 78 3S -0.00232 -0.03017 0.01038 0.00000 -0.00729 79 3PX 0.00000 0.00000 0.00000 -0.04347 0.00000 80 3PY -0.01513 -0.00470 -0.05901 0.00000 -0.01204 81 3PZ 0.00464 0.12736 0.02969 0.00000 0.01939 82 4S -0.05898 -0.02971 0.00165 0.00000 -0.02941 83 4PX 0.00000 0.00000 0.00000 -0.03660 0.00000 84 4PY -0.01204 -0.01943 -0.02943 0.00000 -0.00958 85 4PZ 0.02417 0.07086 0.01447 0.00000 0.01947 86 5D 0 0.00187 0.00469 -0.00272 0.00000 0.00089 87 5D+1 0.00000 0.00000 0.00000 -0.00058 0.00000 88 5D-1 -0.00052 -0.00295 0.00130 0.00000 -0.00044 89 5D+2 -0.00030 0.00076 -0.00133 0.00000 -0.00017 90 5D-2 0.00000 0.00000 0.00000 0.00083 0.00000 91 6 Cl 1S -0.00005 -0.00008 -0.00248 0.00000 0.00088 92 2S -0.00005 0.00066 0.00568 0.00000 -0.00220 93 2PX 0.00000 0.00000 0.00000 0.00194 0.00000 94 2PY -0.00045 0.00027 0.00164 0.00000 0.00107 95 2PZ -0.00026 0.00231 0.00249 0.00000 -0.00108 96 3S 0.00038 0.00013 -0.00186 0.00000 0.00126 97 3PX 0.00000 0.00000 0.00000 -0.00440 0.00000 98 3PY 0.00237 -0.00030 -0.00056 0.00000 -0.00565 99 3PZ 0.00030 -0.00596 -0.00662 0.00000 0.00341 100 4S 0.00056 -0.00662 0.00488 0.00000 -0.00102 101 4PX 0.00000 0.00000 0.00000 -0.00263 0.00000 102 4PY -0.00565 -0.00341 0.00102 0.00000 -0.00665 103 4PZ 0.00238 -0.00423 -0.00086 0.00000 0.00237 104 5D 0 -0.00014 -0.00008 -0.00023 0.00000 0.00014 105 5D+1 0.00000 0.00000 0.00000 0.00024 0.00000 106 5D-1 0.00029 0.00020 -0.00026 0.00000 0.00007 107 5D+2 -0.00035 0.00023 0.00008 0.00000 -0.00011 108 5D-2 0.00000 0.00000 0.00000 0.00023 0.00000 109 7 Br 1S 0.01092 -0.00410 0.00135 0.00542 0.00227 110 2S 0.04811 -0.00734 0.00383 0.02541 0.01481 111 3PX 0.03983 -0.02279 0.00958 0.01109 0.02429 112 3PY 0.04661 -0.04151 -0.00382 0.02682 0.02669 113 3PZ -0.03758 0.01005 0.03223 -0.01128 -0.02888 114 4PX 0.04370 -0.01656 0.00808 0.01120 0.02522 115 4PY 0.06218 -0.02817 -0.00060 0.03336 0.03263 116 4PZ -0.04341 0.00863 0.02684 -0.00608 -0.03012 117 8 Br 1S 0.01092 -0.00410 0.00135 -0.00542 0.00227 118 2S 0.04811 -0.00734 0.00383 -0.02541 0.01481 119 3PX -0.03983 0.02279 -0.00958 0.01109 -0.02429 120 3PY 0.04661 -0.04151 -0.00382 -0.02682 0.02669 121 3PZ -0.03758 0.01005 0.03223 0.01128 -0.02888 122 4PX -0.04370 0.01656 -0.00808 0.01120 -0.02522 123 4PY 0.06218 -0.02817 -0.00060 -0.03336 0.03263 124 4PZ -0.04341 0.00863 0.02684 0.00608 -0.03012 31 32 33 34 35 31 4PZ 0.15192 32 5D 0 0.01402 0.00164 33 5D+1 0.00000 0.00000 0.00089 34 5D-1 -0.00538 -0.00074 0.00000 0.00169 35 5D+2 0.00117 0.00005 0.00000 0.00064 0.00034 36 5D-2 0.00000 0.00000 -0.00052 0.00000 0.00000 37 3 Cl 1S -0.00004 0.00001 0.00000 0.00001 0.00002 38 2S 0.00053 0.00004 0.00000 -0.00001 -0.00003 39 2PX 0.00000 0.00000 -0.00020 0.00000 0.00000 40 2PY 0.00208 0.00015 0.00000 0.00003 -0.00002 41 2PZ -0.00194 -0.00014 0.00000 -0.00008 0.00001 42 3S -0.00051 -0.00005 0.00000 0.00007 0.00007 43 3PX 0.00000 0.00000 0.00055 0.00000 0.00000 44 3PY -0.00510 -0.00046 0.00000 -0.00020 0.00004 45 3PZ 0.00485 0.00033 0.00000 0.00015 -0.00006 46 4S -0.00390 -0.00057 0.00000 -0.00009 -0.00024 47 4PX 0.00000 0.00000 0.00039 0.00000 0.00000 48 4PY -0.00545 -0.00062 0.00000 -0.00022 -0.00012 49 4PZ 0.00263 0.00024 0.00000 -0.00002 -0.00001 50 5D 0 -0.00024 -0.00002 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 52 5D-1 0.00002 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00001 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00001 0.00000 0.00000 55 4 Al 1S 0.00020 0.00001 0.00000 0.00005 0.00000 56 2S -0.00226 -0.00020 0.00000 -0.00017 0.00003 57 2PX 0.00000 0.00000 0.00012 0.00000 0.00000 58 2PY -0.00226 -0.00005 0.00000 -0.00018 0.00008 59 2PZ -0.00054 -0.00007 0.00000 0.00006 0.00002 60 3S 0.00270 0.00001 0.00000 0.00043 -0.00021 61 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000 62 3PY 0.00650 0.00020 0.00000 0.00071 -0.00021 63 3PZ 0.00123 0.00016 0.00000 -0.00012 0.00001 64 4S 0.01789 0.00256 0.00000 0.00091 0.00100 65 4PX 0.00000 0.00000 -0.00018 0.00000 0.00000 66 4PY 0.00742 0.00117 0.00000 0.00073 0.00066 67 4PZ 0.00122 0.00017 0.00000 0.00032 0.00025 68 5D 0 -0.00256 -0.00014 0.00000 -0.00015 0.00006 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00087 0.00017 0.00000 0.00002 0.00009 71 5D+2 0.00157 0.00017 0.00000 0.00001 0.00003 72 5D-2 0.00000 0.00000 -0.00025 0.00000 0.00000 73 5 Cl 1S 0.00033 0.00002 0.00000 0.00007 0.00005 74 2S 0.00161 0.00032 0.00000 -0.00026 -0.00003 75 2PX 0.00000 0.00000 -0.00114 0.00000 0.00000 76 2PY 0.00881 -0.00068 0.00000 -0.00025 0.00014 77 2PZ -0.02669 0.00219 0.00000 0.00098 0.00038 78 3S -0.00886 -0.00140 0.00000 0.00093 -0.00001 79 3PX 0.00000 0.00000 0.00262 0.00000 0.00000 80 3PY -0.02421 0.00187 0.00000 0.00052 -0.00030 81 3PZ 0.07086 -0.00469 0.00000 -0.00295 -0.00076 82 4S -0.01448 -0.00272 0.00000 -0.00130 -0.00133 83 4PX 0.00000 0.00000 0.00058 0.00000 0.00000 84 4PY -0.01949 0.00089 0.00000 0.00044 -0.00017 85 4PZ 0.03943 -0.00105 0.00000 -0.00096 0.00011 86 5D 0 0.00105 0.00061 0.00000 -0.00009 0.00003 87 5D+1 0.00000 0.00000 -0.00021 0.00000 0.00000 88 5D-1 -0.00097 0.00009 0.00000 -0.00006 -0.00002 89 5D+2 -0.00012 0.00003 0.00000 0.00002 0.00000 90 5D-2 0.00000 0.00000 -0.00007 0.00000 0.00000 91 6 Cl 1S -0.00030 0.00003 0.00000 0.00004 0.00001 92 2S 0.00072 -0.00007 0.00000 -0.00009 -0.00003 93 2PX 0.00000 0.00000 -0.00012 0.00000 0.00000 94 2PY 0.00101 -0.00010 0.00000 -0.00016 -0.00013 95 2PZ 0.00165 0.00004 0.00000 0.00009 -0.00010 96 3S 0.00009 0.00010 0.00000 -0.00005 0.00005 97 3PX 0.00000 0.00000 0.00037 0.00000 0.00000 98 3PY -0.00238 0.00014 0.00000 0.00029 0.00035 99 3PZ -0.00423 -0.00008 0.00000 -0.00020 0.00023 100 4S -0.00086 -0.00023 0.00000 0.00026 0.00008 101 4PX 0.00000 0.00000 0.00024 0.00000 0.00000 102 4PY -0.00237 -0.00014 0.00000 0.00007 0.00011 103 4PZ -0.00187 -0.00009 0.00000 -0.00002 0.00011 104 5D 0 -0.00009 0.00001 0.00000 -0.00001 0.00001 105 5D+1 0.00000 0.00000 0.00002 0.00000 0.00000 106 5D-1 0.00002 0.00001 0.00000 0.00002 0.00001 107 5D+2 0.00011 0.00001 0.00000 -0.00001 0.00000 108 5D-2 0.00000 0.00000 0.00001 0.00000 0.00000 109 7 Br 1S -0.00119 -0.00011 0.00031 0.00048 0.00030 110 2S -0.00112 -0.00001 0.00156 0.00207 0.00128 111 3PX -0.00265 -0.00061 -0.00081 -0.00051 -0.00078 112 3PY -0.01701 -0.00134 -0.00166 -0.00109 -0.00011 113 3PZ 0.00901 0.00166 0.00066 0.00033 0.00080 114 4PX -0.00099 -0.00033 -0.00057 0.00004 -0.00037 115 4PY -0.01054 -0.00064 -0.00049 -0.00006 0.00038 116 4PZ 0.00670 0.00142 0.00082 -0.00008 0.00049 117 8 Br 1S -0.00119 -0.00011 -0.00031 0.00048 0.00030 118 2S -0.00112 -0.00001 -0.00156 0.00207 0.00128 119 3PX 0.00265 0.00061 -0.00081 0.00051 0.00078 120 3PY -0.01701 -0.00134 0.00166 -0.00109 -0.00011 121 3PZ 0.00901 0.00166 -0.00066 0.00033 0.00080 122 4PX 0.00099 0.00033 -0.00057 -0.00004 0.00037 123 4PY -0.01054 -0.00064 0.00049 -0.00006 0.00038 124 4PZ 0.00670 0.00142 -0.00082 -0.00008 0.00049 36 37 38 39 40 36 5D-2 0.00032 37 3 Cl 1S 0.00000 2.16356 38 2S 0.00000 -0.62708 2.40730 39 2PX 0.00029 0.00000 0.00000 2.11794 40 2PY 0.00000 0.00204 -0.00913 0.00000 2.11295 41 2PZ 0.00000 -0.00344 0.01560 0.00000 0.01033 42 3S 0.00000 0.09434 -0.49474 0.00000 0.01889 43 3PX -0.00074 0.00000 0.00000 -0.33581 0.00000 44 3PY 0.00000 -0.00576 0.02542 0.00000 -0.32279 45 3PZ 0.00000 0.00962 -0.04261 0.00000 -0.02846 46 4S 0.00000 0.07971 -0.30454 0.00000 0.03337 47 4PX -0.00046 0.00000 0.00000 -0.22770 0.00000 48 4PY 0.00000 -0.00024 0.00911 0.00000 -0.20375 49 4PZ 0.00000 0.00226 -0.02044 0.00000 -0.03846 50 5D 0 0.00000 0.00089 -0.00365 0.00000 0.00334 51 5D+1 0.00001 0.00000 0.00000 0.01096 0.00000 52 5D-1 0.00000 -0.00112 0.00448 0.00000 0.01094 53 5D+2 0.00000 -0.00027 0.00107 0.00000 0.00645 54 5D-2 0.00001 0.00000 0.00000 -0.00616 0.00000 55 4 Al 1S 0.00000 0.00047 -0.00238 0.00000 -0.00589 56 2S 0.00000 -0.00229 0.01090 0.00000 0.02810 57 2PX -0.00017 0.00000 0.00000 0.02091 0.00000 58 2PY 0.00000 0.00243 -0.01073 0.00000 0.00217 59 2PZ 0.00000 -0.00433 0.01887 0.00000 0.03128 60 3S 0.00000 0.00186 -0.00779 0.00000 -0.06405 61 3PX 0.00041 0.00000 0.00000 -0.05352 0.00000 62 3PY 0.00000 -0.00288 0.01513 0.00000 -0.00443 63 3PZ 0.00000 0.00602 -0.02868 0.00000 -0.08436 64 4S 0.00000 -0.01508 0.04028 0.00000 -0.01087 65 4PX 0.00010 0.00000 0.00000 -0.02153 0.00000 66 4PY 0.00000 0.00051 -0.00252 0.00000 -0.03120 67 4PZ 0.00000 -0.00869 0.02350 0.00000 -0.00884 68 5D 0 0.00000 0.00275 -0.01247 0.00000 -0.03445 69 5D+1 0.00011 0.00000 0.00000 -0.02772 0.00000 70 5D-1 0.00000 -0.00340 0.01537 0.00000 -0.00068 71 5D+2 0.00000 -0.00048 0.00254 0.00000 -0.00757 72 5D-2 0.00022 0.00000 0.00000 0.01700 0.00000 73 5 Cl 1S 0.00000 0.00005 -0.00002 0.00000 0.00000 74 2S 0.00000 -0.00002 -0.00019 0.00000 -0.00013 75 2PX -0.00017 0.00000 0.00000 -0.00117 0.00000 76 2PY 0.00000 0.00000 0.00013 0.00000 0.00009 77 2PZ 0.00000 -0.00004 0.00027 0.00000 0.00014 78 3S 0.00000 0.00085 -0.00193 0.00000 -0.00015 79 3PX 0.00062 0.00000 0.00000 0.00305 0.00000 80 3PY 0.00000 -0.00005 -0.00005 0.00000 -0.00046 81 3PZ 0.00000 0.00008 -0.00066 0.00000 -0.00026 82 4S 0.00000 -0.00248 0.00568 0.00000 0.00164 83 4PX 0.00083 0.00000 0.00000 0.00193 0.00000 84 4PY 0.00000 0.00088 -0.00219 0.00000 0.00107 85 4PZ 0.00000 0.00030 -0.00072 0.00000 -0.00100 86 5D 0 0.00000 0.00003 -0.00007 0.00000 -0.00010 87 5D+1 0.00007 0.00000 0.00000 0.00011 0.00000 88 5D-1 0.00000 -0.00004 0.00009 0.00000 0.00016 89 5D+2 0.00000 0.00001 -0.00003 0.00000 -0.00013 90 5D-2 0.00001 0.00000 0.00000 0.00014 0.00000 91 6 Cl 1S 0.00000 0.00000 -0.00004 0.00000 -0.00034 92 2S 0.00000 -0.00004 0.00019 0.00000 0.00184 93 2PX 0.00014 0.00000 0.00000 -0.00576 0.00000 94 2PY 0.00000 -0.00034 0.00183 0.00000 -0.00281 95 2PZ 0.00000 0.00135 -0.00577 0.00000 0.00060 96 3S 0.00000 0.00003 -0.00035 0.00000 -0.00152 97 3PX -0.00034 0.00000 0.00000 0.01423 0.00000 98 3PY 0.00000 0.00100 -0.00534 0.00000 0.00691 99 3PZ 0.00000 -0.00340 0.01483 0.00000 -0.00162 100 4S 0.00000 0.00115 -0.00474 0.00000 -0.02032 101 4PX -0.00023 0.00000 0.00000 0.01500 0.00000 102 4PY 0.00000 0.00033 -0.00364 0.00000 0.00250 103 4PZ 0.00000 0.00033 0.00161 0.00000 -0.00881 104 5D 0 0.00000 0.00002 0.00032 0.00000 0.00068 105 5D+1 -0.00001 0.00000 0.00000 -0.00114 0.00000 106 5D-1 0.00000 -0.00007 0.00026 0.00000 -0.00025 107 5D+2 0.00000 0.00005 -0.00003 0.00000 -0.00014 108 5D-2 -0.00001 0.00000 0.00000 0.00017 0.00000 109 7 Br 1S -0.00004 -0.00007 0.00012 -0.00440 0.00413 110 2S -0.00051 0.00069 -0.00188 -0.01903 0.01706 111 3PX 0.00150 -0.00066 0.00283 -0.00714 0.01535 112 3PY 0.00230 0.00221 -0.00849 0.01571 -0.01818 113 3PZ -0.00206 -0.00160 0.00726 -0.00848 0.01412 114 4PX 0.00120 -0.00076 0.00237 -0.00874 0.01687 115 4PY 0.00139 -0.00105 0.00053 0.02020 -0.02141 116 4PZ -0.00206 -0.00043 0.00465 -0.00599 0.01661 117 8 Br 1S 0.00004 -0.00007 0.00012 0.00440 0.00413 118 2S 0.00051 0.00069 -0.00188 0.01903 0.01706 119 3PX 0.00150 0.00066 -0.00283 -0.00714 -0.01535 120 3PY -0.00230 0.00221 -0.00849 -0.01571 -0.01818 121 3PZ 0.00206 -0.00160 0.00726 0.00848 0.01412 122 4PX 0.00120 0.00076 -0.00237 -0.00874 -0.01687 123 4PY -0.00139 -0.00105 0.00053 -0.02020 -0.02141 124 4PZ 0.00206 -0.00043 0.00465 0.00599 0.01661 41 42 43 44 45 41 2PZ 2.10137 42 3S -0.03243 1.15327 43 3PX 0.00000 0.00000 1.00566 44 3PY -0.02841 -0.04602 0.00000 0.97420 45 3PZ -0.29082 0.08306 0.00000 0.07686 0.88663 46 4S -0.05469 0.49075 0.00000 -0.09283 0.13984 47 4PX 0.00000 0.00000 0.53413 0.00000 0.00000 48 4PY -0.03818 -0.03145 0.00000 0.46779 0.09587 49 4PZ -0.15839 0.06031 0.00000 0.09890 0.35733 50 5D 0 0.01283 0.00699 0.00000 -0.00805 -0.03511 51 5D+1 0.00000 0.00000 -0.02886 0.00000 0.00000 52 5D-1 -0.00689 -0.00845 0.00000 -0.02942 0.01975 53 5D+2 0.00002 -0.00201 0.00000 -0.01718 0.00038 54 5D-2 0.00000 0.00000 0.01625 0.00000 0.00000 55 4 Al 1S 0.01029 0.00245 0.00000 0.01471 -0.02568 56 2S -0.04721 -0.01580 0.00000 -0.07065 0.11537 57 2PX 0.00000 0.00000 -0.05316 0.00000 0.00000 58 2PY 0.02920 0.02226 0.00000 -0.00559 -0.07423 59 2PZ -0.03828 -0.03858 0.00000 -0.07925 0.09693 60 3S 0.12263 0.00305 0.00000 0.15104 -0.30950 61 3PX 0.00000 0.00000 0.13440 0.00000 0.00000 62 3PY -0.07460 -0.03796 0.00000 0.00972 0.18531 63 3PZ 0.10316 0.06284 0.00000 0.21042 -0.25330 64 4S -0.00934 -0.02724 0.00000 0.06329 0.02419 65 4PX 0.00000 0.00000 0.07295 0.00000 0.00000 66 4PY -0.00964 0.00455 0.00000 0.11513 0.03910 67 4PZ -0.02039 -0.01536 0.00000 0.03318 0.05917 68 5D 0 0.01069 0.02493 0.00000 0.08374 -0.02080 69 5D+1 0.00000 0.00000 0.07024 0.00000 0.00000 70 5D-1 -0.03821 -0.02993 0.00000 0.00571 0.08813 71 5D+2 -0.00998 -0.00549 0.00000 0.02073 0.02366 72 5D-2 0.00000 0.00000 -0.04345 0.00000 0.00000 73 5 Cl 1S -0.00004 0.00085 0.00000 0.00005 0.00008 74 2S 0.00027 -0.00193 0.00000 0.00005 -0.00066 75 2PX 0.00000 0.00000 0.00305 0.00000 0.00000 76 2PY -0.00014 0.00015 0.00000 -0.00046 0.00026 77 2PZ -0.00089 0.00003 0.00000 -0.00026 0.00231 78 3S 0.00003 0.00118 0.00000 -0.00038 -0.00013 79 3PX 0.00000 0.00000 -0.00808 0.00000 0.00000 80 3PY 0.00026 0.00038 0.00000 0.00238 -0.00028 81 3PZ 0.00231 -0.00013 0.00000 0.00028 -0.00596 82 4S -0.00248 -0.00186 0.00000 -0.00056 0.00661 83 4PX 0.00000 0.00000 -0.00440 0.00000 0.00000 84 4PY 0.00108 0.00126 0.00000 -0.00565 -0.00340 85 4PZ 0.00165 -0.00009 0.00000 0.00237 -0.00423 86 5D 0 -0.00004 0.00010 0.00000 0.00013 0.00008 87 5D+1 0.00000 0.00000 -0.00037 0.00000 0.00000 88 5D-1 0.00009 0.00005 0.00000 -0.00030 -0.00020 89 5D+2 0.00010 0.00006 0.00000 0.00035 -0.00023 90 5D-2 0.00000 0.00000 -0.00034 0.00000 0.00000 91 6 Cl 1S -0.00135 0.00003 0.00000 0.00100 0.00340 92 2S 0.00577 -0.00035 0.00000 -0.00534 -0.01483 93 2PX 0.00000 0.00000 0.01423 0.00000 0.00000 94 2PY -0.00059 -0.00152 0.00000 0.00691 0.00160 95 2PZ 0.01842 0.01331 0.00000 -0.00188 -0.04820 96 3S -0.01331 0.00155 0.00000 0.00233 0.03017 97 3PX 0.00000 0.00000 -0.03321 0.00000 0.00000 98 3PY 0.00185 0.00232 0.00000 -0.01513 -0.00464 99 3PZ -0.04820 -0.03017 0.00000 0.00470 0.12736 100 4S -0.00721 0.01038 0.00000 0.05901 0.02969 101 4PX 0.00000 0.00000 -0.04347 0.00000 0.00000 102 4PY 0.00759 0.00729 0.00000 -0.01204 -0.01939 103 4PZ -0.02669 -0.00886 0.00000 0.02421 0.07086 104 5D 0 0.00219 -0.00140 0.00000 -0.00187 -0.00469 105 5D+1 0.00000 0.00000 0.00262 0.00000 0.00000 106 5D-1 -0.00098 -0.00093 0.00000 0.00052 0.00295 107 5D+2 0.00038 -0.00001 0.00000 0.00030 -0.00076 108 5D-2 0.00000 0.00000 -0.00062 0.00000 0.00000 109 7 Br 1S -0.00172 -0.00049 0.01155 -0.01092 0.00410 110 2S -0.00334 0.00141 0.05243 -0.04811 0.00736 111 3PX -0.00878 -0.01034 0.02019 -0.03982 0.02280 112 3PY 0.01597 0.01895 -0.04080 0.04658 -0.04153 113 3PZ -0.00343 -0.01114 0.02414 -0.03760 0.01008 114 4PX -0.00665 -0.00631 0.02053 -0.04369 0.01658 115 4PY 0.01161 0.01025 -0.05675 0.06215 -0.02819 116 4PZ -0.00431 -0.01158 0.01449 -0.04342 0.00866 117 8 Br 1S -0.00172 -0.00049 -0.01155 -0.01092 0.00410 118 2S -0.00334 0.00141 -0.05243 -0.04811 0.00736 119 3PX 0.00878 0.01034 0.02019 0.03982 -0.02280 120 3PY 0.01597 0.01895 0.04080 0.04658 -0.04153 121 3PZ -0.00343 -0.01114 -0.02414 -0.03760 0.01008 122 4PX 0.00665 0.00631 0.02053 0.04369 -0.01658 123 4PY 0.01161 0.01025 0.05675 0.06215 -0.02819 124 4PZ -0.00431 -0.01158 -0.01449 -0.04342 0.00866 46 47 48 49 50 46 4S 0.24137 47 4PX 0.00000 0.28573 48 4PY -0.03981 0.00000 0.23127 49 4PZ 0.05821 0.00000 0.07054 0.15186 50 5D 0 -0.00111 0.00000 -0.00620 -0.01403 0.00164 51 5D+1 0.00000 -0.01521 0.00000 0.00000 0.00000 52 5D-1 0.00162 0.00000 -0.01223 0.00538 -0.00074 53 5D+2 0.00079 0.00000 -0.00796 -0.00117 0.00005 54 5D-2 0.00000 0.00860 0.00000 0.00000 0.00000 55 4 Al 1S 0.00125 0.00000 0.00548 -0.01150 0.00189 56 2S 0.00540 0.00000 -0.02392 0.04411 -0.00681 57 2PX 0.00000 -0.02653 0.00000 0.00000 0.00000 58 2PY 0.00274 0.00000 -0.00129 -0.03317 0.00372 59 2PZ -0.00160 0.00000 -0.03550 0.04016 -0.00172 60 3S -0.05014 0.00000 0.04374 -0.10548 0.01662 61 3PX 0.00000 0.06464 0.00000 0.00000 0.00000 62 3PY 0.01788 0.00000 0.00930 0.06782 -0.00976 63 3PZ -0.03708 0.00000 0.07765 -0.08166 0.00721 64 4S -0.01210 0.00000 0.02971 0.01190 -0.00192 65 4PX 0.00000 0.03693 0.00000 0.00000 0.00000 66 4PY 0.00459 0.00000 0.05546 0.02011 -0.00273 67 4PZ -0.01089 0.00000 0.01879 0.02831 -0.00224 68 5D 0 0.00413 0.00000 0.03955 -0.00293 0.00073 69 5D+1 0.00000 0.03932 0.00000 0.00000 0.00000 70 5D-1 -0.00720 0.00000 0.00894 0.03697 -0.00306 71 5D+2 -0.00015 0.00000 0.01149 0.01034 -0.00144 72 5D-2 0.00000 -0.02304 0.00000 0.00000 0.00000 73 5 Cl 1S -0.00248 0.00000 -0.00088 0.00030 0.00003 74 2S 0.00568 0.00000 0.00219 -0.00072 -0.00007 75 2PX 0.00000 0.00193 0.00000 0.00000 0.00000 76 2PY -0.00164 0.00000 0.00107 0.00100 0.00010 77 2PZ -0.00248 0.00000 -0.00108 0.00165 -0.00004 78 3S -0.00186 0.00000 -0.00126 -0.00009 0.00010 79 3PX 0.00000 -0.00440 0.00000 0.00000 0.00000 80 3PY 0.00056 0.00000 -0.00565 -0.00237 -0.00013 81 3PZ 0.00661 0.00000 0.00340 -0.00423 0.00008 82 4S 0.00488 0.00000 0.00102 0.00086 -0.00023 83 4PX 0.00000 -0.00263 0.00000 0.00000 0.00000 84 4PY -0.00102 0.00000 -0.00665 -0.00237 0.00014 85 4PZ 0.00086 0.00000 0.00237 -0.00187 0.00009 86 5D 0 -0.00023 0.00000 -0.00014 0.00009 0.00001 87 5D+1 0.00000 -0.00024 0.00000 0.00000 0.00000 88 5D-1 -0.00026 0.00000 -0.00007 -0.00002 0.00001 89 5D+2 0.00008 0.00000 0.00011 -0.00011 0.00001 90 5D-2 0.00000 -0.00023 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00115 0.00000 0.00033 -0.00033 0.00002 92 2S -0.00474 0.00000 -0.00364 -0.00161 0.00032 93 2PX 0.00000 0.01500 0.00000 0.00000 0.00000 94 2PY -0.02032 0.00000 0.00250 0.00880 0.00067 95 2PZ 0.00721 0.00000 -0.00760 -0.02669 -0.00219 96 3S 0.01038 0.00000 0.00729 0.00886 -0.00140 97 3PX 0.00000 -0.04347 0.00000 0.00000 0.00000 98 3PY 0.05898 0.00000 -0.01204 -0.02417 -0.00187 99 3PZ -0.02971 0.00000 0.01943 0.07086 0.00469 100 4S 0.00165 0.00000 0.02943 0.01447 -0.00272 101 4PX 0.00000 -0.03660 0.00000 0.00000 0.00000 102 4PY 0.02941 0.00000 -0.00958 -0.01947 -0.00089 103 4PZ -0.01448 0.00000 0.01949 0.03943 0.00105 104 5D 0 -0.00272 0.00000 -0.00089 -0.00105 0.00061 105 5D+1 0.00000 0.00058 0.00000 0.00000 0.00000 106 5D-1 0.00130 0.00000 0.00044 0.00096 0.00009 107 5D+2 -0.00133 0.00000 0.00017 0.00011 0.00003 108 5D-2 0.00000 -0.00083 0.00000 0.00000 0.00000 109 7 Br 1S 0.00135 0.00542 -0.00227 0.00119 -0.00011 110 2S 0.00384 0.02541 -0.01480 0.00113 -0.00001 111 3PX 0.00958 0.01109 -0.02429 0.00266 -0.00061 112 3PY 0.00383 -0.02682 0.02668 -0.01702 0.00134 113 3PZ -0.03223 0.01129 -0.02888 0.00902 -0.00166 114 4PX 0.00808 0.01119 -0.02522 0.00100 -0.00033 115 4PY 0.00060 -0.03337 0.03262 -0.01055 0.00064 116 4PZ -0.02684 0.00609 -0.03012 0.00672 -0.00142 117 8 Br 1S 0.00135 -0.00542 -0.00227 0.00119 -0.00011 118 2S 0.00384 -0.02541 -0.01480 0.00113 -0.00001 119 3PX -0.00958 0.01109 0.02429 -0.00266 0.00061 120 3PY 0.00383 0.02682 0.02668 -0.01702 0.00134 121 3PZ -0.03223 -0.01129 -0.02888 0.00902 -0.00166 122 4PX -0.00808 0.01119 0.02522 -0.00100 0.00033 123 4PY 0.00060 0.03337 0.03262 -0.01055 0.00064 124 4PZ -0.02684 -0.00609 -0.03012 0.00672 -0.00142 51 52 53 54 55 51 5D+1 0.00089 52 5D-1 0.00000 0.00169 53 5D+2 0.00000 0.00064 0.00034 54 5D-2 -0.00052 0.00000 0.00000 0.00032 55 4 Al 1S 0.00000 -0.00221 -0.00064 0.00000 2.13090 56 2S 0.00000 0.00824 0.00243 0.00000 -0.53711 57 2PX 0.00279 0.00000 0.00000 -0.00188 0.00000 58 2PY 0.00000 -0.00030 0.00063 0.00000 0.00079 59 2PZ 0.00000 0.00458 0.00171 0.00000 0.00000 60 3S 0.00000 -0.01838 -0.00510 0.00000 0.02638 61 3PX -0.00636 0.00000 0.00000 0.00427 0.00000 62 3PY 0.00000 0.00209 -0.00103 0.00000 0.00022 63 3PZ 0.00000 -0.01430 -0.00501 0.00000 0.00000 64 4S 0.00000 -0.00126 -0.00099 0.00000 0.00444 65 4PX -0.00217 0.00000 0.00000 0.00096 0.00000 66 4PY 0.00000 -0.00275 -0.00198 0.00000 0.00249 67 4PZ 0.00000 0.00035 -0.00062 0.00000 0.00000 68 5D 0 0.00000 -0.00295 -0.00132 0.00000 0.00067 69 5D+1 -0.00188 0.00000 0.00000 0.00133 0.00000 70 5D-1 0.00000 0.00223 0.00009 0.00000 0.00000 71 5D+2 0.00000 0.00000 -0.00023 0.00000 -0.00066 72 5D-2 0.00074 0.00000 0.00000 0.00002 0.00000 73 5 Cl 1S 0.00000 0.00004 0.00001 0.00000 0.00004 74 2S 0.00000 -0.00009 -0.00003 0.00000 -0.00011 75 2PX 0.00011 0.00000 0.00000 -0.00014 0.00000 76 2PY 0.00000 0.00016 0.00013 0.00000 -0.00002 77 2PZ 0.00000 -0.00009 0.00010 0.00000 0.00031 78 3S 0.00000 -0.00005 0.00006 0.00000 0.00062 79 3PX -0.00037 0.00000 0.00000 0.00034 0.00000 80 3PY 0.00000 -0.00030 -0.00035 0.00000 -0.00005 81 3PZ 0.00000 0.00020 -0.00023 0.00000 -0.00080 82 4S 0.00000 0.00026 0.00008 0.00000 -0.00052 83 4PX -0.00024 0.00000 0.00000 0.00023 0.00000 84 4PY 0.00000 -0.00007 -0.00011 0.00000 0.00029 85 4PZ 0.00000 0.00002 -0.00011 0.00000 -0.00020 86 5D 0 0.00000 -0.00001 0.00001 0.00000 0.00001 87 5D+1 0.00002 0.00000 0.00000 -0.00001 0.00000 88 5D-1 0.00000 0.00002 0.00001 0.00000 -0.00005 89 5D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 90 5D-2 0.00001 0.00000 0.00000 -0.00001 0.00000 91 6 Cl 1S 0.00000 0.00007 0.00005 0.00000 0.00047 92 2S 0.00000 -0.00026 -0.00003 0.00000 -0.00238 93 2PX 0.00114 0.00000 0.00000 0.00017 0.00000 94 2PY 0.00000 0.00025 -0.00014 0.00000 -0.00589 95 2PZ 0.00000 -0.00098 -0.00038 0.00000 -0.01029 96 3S 0.00000 0.00093 -0.00001 0.00000 0.00245 97 3PX -0.00262 0.00000 0.00000 -0.00062 0.00000 98 3PY 0.00000 -0.00052 0.00030 0.00000 0.01472 99 3PZ 0.00000 0.00295 0.00076 0.00000 0.02567 100 4S 0.00000 -0.00130 -0.00133 0.00000 0.00125 101 4PX -0.00058 0.00000 0.00000 -0.00083 0.00000 102 4PY 0.00000 -0.00044 0.00017 0.00000 0.00549 103 4PZ 0.00000 0.00097 -0.00012 0.00000 0.01149 104 5D 0 0.00000 -0.00009 0.00003 0.00000 0.00189 105 5D+1 -0.00021 0.00000 0.00000 0.00007 0.00000 106 5D-1 0.00000 -0.00006 -0.00002 0.00000 0.00221 107 5D+2 0.00000 0.00002 0.00000 0.00000 -0.00064 108 5D-2 -0.00007 0.00000 0.00000 0.00001 0.00000 109 7 Br 1S -0.00031 0.00048 0.00030 0.00004 -0.00007 110 2S -0.00156 0.00207 0.00128 0.00051 -0.00105 111 3PX 0.00081 -0.00051 -0.00078 -0.00150 0.00873 112 3PY -0.00166 0.00109 0.00011 0.00229 -0.01072 113 3PZ 0.00066 -0.00033 -0.00080 -0.00206 0.00000 114 4PX 0.00057 0.00004 -0.00037 -0.00120 0.00763 115 4PY -0.00049 0.00006 -0.00038 0.00139 -0.00852 116 4PZ 0.00082 0.00008 -0.00049 -0.00206 0.00000 117 8 Br 1S 0.00031 0.00048 0.00030 -0.00004 -0.00007 118 2S 0.00156 0.00207 0.00128 -0.00051 -0.00105 119 3PX 0.00081 0.00051 0.00078 -0.00150 -0.00873 120 3PY 0.00166 0.00109 0.00011 -0.00229 -0.01072 121 3PZ -0.00066 -0.00033 -0.00080 0.00206 0.00000 122 4PX 0.00057 -0.00004 0.00037 -0.00120 -0.00763 123 4PY 0.00049 0.00006 -0.00038 -0.00139 -0.00852 124 4PZ -0.00082 0.00008 -0.00049 0.00206 0.00000 56 57 58 59 60 56 2S 2.20268 57 2PX 0.00000 1.99345 58 2PY -0.00318 0.00000 1.99974 59 2PZ 0.00000 0.00000 0.00000 2.01030 60 3S -0.17150 0.00000 0.01291 0.00000 0.56480 61 3PX 0.00000 0.00401 0.00000 0.00000 0.00000 62 3PY 0.00038 0.00000 -0.01019 -0.00001 -0.01616 63 3PZ 0.00000 0.00000 -0.00001 -0.03514 0.00001 64 4S -0.01684 0.00000 -0.01538 0.00001 0.00111 65 4PX 0.00000 -0.01844 0.00000 0.00000 0.00000 66 4PY -0.01017 0.00000 -0.02482 0.00000 0.00451 67 4PZ 0.00000 0.00000 0.00000 -0.00856 0.00000 68 5D 0 -0.00718 0.00000 0.00916 -0.00001 0.01965 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.01434 0.00001 71 5D+2 0.00452 0.00000 -0.00376 0.00000 -0.01582 72 5D-2 0.00000 -0.00549 0.00000 0.00000 0.00000 73 5 Cl 1S -0.00039 0.00000 -0.00016 0.00007 -0.00063 74 2S 0.00120 0.00000 0.00070 -0.00034 0.00113 75 2PX 0.00000 0.00270 0.00000 0.00000 0.00000 76 2PY 0.00007 0.00000 0.00125 0.00082 -0.00095 77 2PZ -0.00189 0.00000 -0.00048 0.00020 0.00201 78 3S -0.00238 0.00000 -0.00125 0.00048 0.00228 79 3PX 0.00000 -0.00698 0.00000 0.00000 0.00000 80 3PY -0.00119 0.00000 -0.00312 -0.00210 -0.00437 81 3PZ 0.00520 0.00000 0.00133 -0.00052 -0.00333 82 4S 0.00014 0.00000 -0.00367 0.00100 0.00127 83 4PX 0.00000 -0.00392 0.00000 0.00000 0.00000 84 4PY -0.00102 0.00000 -0.00192 -0.00183 -0.00104 85 4PZ 0.00225 0.00000 0.00226 -0.00054 -0.00270 86 5D 0 -0.00019 0.00000 -0.00005 0.00007 0.00001 87 5D+1 0.00000 -0.00012 0.00000 0.00000 0.00000 88 5D-1 0.00017 0.00000 0.00018 0.00006 -0.00043 89 5D+2 0.00003 0.00000 0.00008 -0.00002 -0.00021 90 5D-2 0.00000 -0.00017 0.00000 0.00000 0.00000 91 6 Cl 1S -0.00229 0.00000 0.00243 0.00433 0.00186 92 2S 0.01090 0.00000 -0.01074 -0.01887 -0.00779 93 2PX 0.00000 0.02091 0.00000 0.00000 0.00000 94 2PY 0.02812 0.00000 0.00215 -0.03130 -0.06410 95 2PZ 0.04720 0.00000 -0.02922 -0.03826 -0.12260 96 3S -0.01580 0.00000 0.02227 0.03857 0.00305 97 3PX 0.00000 -0.05316 0.00000 0.00000 0.00000 98 3PY -0.07069 0.00000 -0.00553 0.07929 0.15116 99 3PZ -0.11534 0.00000 0.07427 0.09687 0.30944 100 4S 0.00539 0.00000 0.00273 0.00160 -0.05013 101 4PX 0.00000 -0.02653 0.00000 0.00000 0.00000 102 4PY -0.02393 0.00000 -0.00127 0.03552 0.04378 103 4PZ -0.04410 0.00000 0.03318 0.04013 0.10547 104 5D 0 -0.00680 0.00000 0.00372 0.00171 0.01661 105 5D+1 0.00000 -0.00279 0.00000 0.00000 0.00000 106 5D-1 -0.00824 0.00000 0.00030 0.00458 0.01839 107 5D+2 0.00243 0.00000 0.00063 -0.00171 -0.00510 108 5D-2 0.00000 -0.00188 0.00000 0.00000 0.00000 109 7 Br 1S -0.00015 0.00655 -0.00441 0.00000 -0.00697 110 2S 0.00676 0.01519 -0.00771 0.00000 -0.03615 111 3PX -0.04163 0.03779 -0.04672 0.00001 0.10010 112 3PY 0.05138 -0.05180 0.04363 -0.00001 -0.12151 113 3PZ -0.00001 0.00001 -0.00001 -0.01421 0.00002 114 4PX -0.03239 0.03545 -0.03994 0.00001 0.07106 115 4PY 0.03661 -0.04127 0.03154 -0.00001 -0.08513 116 4PZ -0.00001 0.00001 -0.00001 -0.01246 0.00002 117 8 Br 1S -0.00015 -0.00655 -0.00441 0.00000 -0.00697 118 2S 0.00676 -0.01519 -0.00771 0.00000 -0.03615 119 3PX 0.04163 0.03779 0.04672 -0.00001 -0.10010 120 3PY 0.05138 0.05180 0.04363 -0.00001 -0.12151 121 3PZ -0.00001 -0.00001 -0.00001 -0.01421 0.00002 122 4PX 0.03239 0.03545 0.03994 -0.00001 -0.07106 123 4PY 0.03661 0.04127 0.03154 -0.00001 -0.08513 124 4PZ -0.00001 -0.00001 -0.00001 -0.01246 0.00002 61 62 63 64 65 61 3PX 0.14538 62 3PY 0.00000 0.19536 63 3PZ 0.00000 0.00002 0.26640 64 4S 0.00000 0.01419 -0.00001 0.02312 65 4PX 0.00838 0.00000 0.00000 0.00000 0.01328 66 4PY 0.00000 0.01416 -0.00001 0.02250 0.00000 67 4PZ 0.00000 0.00000 -0.00958 -0.00001 0.00000 68 5D 0 0.00000 -0.03659 0.00002 0.00745 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 -0.00002 -0.04473 0.00000 0.00000 71 5D+2 0.00000 0.00680 0.00001 0.00553 0.00000 72 5D-2 0.02470 0.00000 0.00000 0.00000 -0.01106 73 5 Cl 1S 0.00000 0.00044 -0.00020 0.00586 0.00000 74 2S 0.00000 -0.00201 0.00114 -0.01482 0.00000 75 2PX -0.00745 0.00000 0.00000 0.00000 0.00152 76 2PY 0.00000 -0.00519 -0.00271 -0.00773 0.00000 77 2PZ 0.00000 0.00140 -0.00058 0.01283 0.00000 78 3S 0.00000 0.00207 -0.00087 0.00830 0.00000 79 3PX 0.01796 0.00000 0.00000 0.00000 -0.00753 80 3PY 0.00000 0.01384 0.00728 0.05361 0.00000 81 3PZ 0.00000 -0.00365 0.00172 -0.04202 0.00000 82 4S 0.00000 0.01107 -0.00688 -0.00094 0.00000 83 4PX 0.01231 0.00000 0.00000 0.00000 -0.00376 84 4PY 0.00000 0.00447 0.00492 0.02555 0.00000 85 4PZ 0.00000 -0.00649 0.00123 -0.01787 0.00000 86 5D 0 0.00000 0.00020 -0.00016 0.00256 0.00000 87 5D+1 0.00022 0.00000 0.00000 0.00000 0.00018 88 5D-1 0.00000 -0.00071 -0.00012 -0.00092 0.00000 89 5D+2 0.00000 -0.00021 -0.00001 0.00100 0.00000 90 5D-2 0.00041 0.00000 0.00000 0.00000 0.00010 91 6 Cl 1S 0.00000 -0.00288 -0.00602 -0.01507 0.00000 92 2S 0.00000 0.01514 0.02867 0.04027 0.00000 93 2PX -0.05352 0.00000 0.00000 0.00000 -0.02153 94 2PY 0.00000 -0.00437 0.08440 -0.01087 0.00000 95 2PZ 0.00000 0.07465 0.10309 0.00935 0.00000 96 3S 0.00000 -0.03798 -0.06283 -0.02724 0.00000 97 3PX 0.13440 0.00000 0.00000 0.00000 0.07295 98 3PY 0.00000 0.00956 -0.21052 0.06331 0.00000 99 3PZ 0.00000 -0.18541 -0.25314 -0.02423 0.00000 100 4S 0.00000 0.01790 0.03707 -0.01210 0.00000 101 4PX 0.06464 0.00000 0.00000 0.00000 0.03693 102 4PY 0.00000 0.00924 -0.07768 0.02972 0.00000 103 4PZ 0.00000 -0.06785 -0.08160 -0.01192 0.00000 104 5D 0 0.00000 -0.00976 -0.00719 -0.00192 0.00000 105 5D+1 0.00636 0.00000 0.00000 0.00000 0.00217 106 5D-1 0.00000 -0.00210 -0.01431 0.00125 0.00000 107 5D+2 0.00000 -0.00103 0.00501 -0.00099 0.00000 108 5D-2 0.00427 0.00000 0.00000 0.00000 0.00096 109 7 Br 1S -0.00790 0.00370 0.00000 -0.00247 0.00296 110 2S -0.01364 -0.00151 0.00000 -0.00600 0.01075 111 3PX -0.09354 0.12158 -0.00002 -0.01169 0.02824 112 3PY 0.13198 -0.11254 0.00003 -0.00887 -0.01242 113 3PZ -0.00002 0.00003 0.04128 0.00000 0.00000 114 4PX -0.07729 0.09223 -0.00002 -0.00900 0.02428 115 4PY 0.09507 -0.08273 0.00002 0.00044 -0.01362 116 4PZ -0.00002 0.00002 0.03010 0.00000 0.00000 117 8 Br 1S 0.00790 0.00370 0.00000 -0.00247 -0.00296 118 2S 0.01364 -0.00151 0.00000 -0.00600 -0.01075 119 3PX -0.09354 -0.12158 0.00002 0.01169 0.02824 120 3PY -0.13198 -0.11254 0.00003 -0.00887 0.01242 121 3PZ 0.00002 0.00003 0.04128 0.00000 0.00000 122 4PX -0.07729 -0.09223 0.00002 0.00900 0.02428 123 4PY -0.09507 -0.08273 0.00002 0.00044 0.01362 124 4PZ 0.00002 0.00002 0.03010 0.00000 0.00000 66 67 68 69 70 66 4PY 0.03490 67 4PZ 0.00000 0.01606 68 5D 0 0.01896 -0.00001 0.02342 69 5D+1 0.00000 0.00000 0.00000 0.01147 70 5D-1 0.00001 0.01502 0.00000 0.00000 0.01964 71 5D+2 0.00552 0.00000 0.00202 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00293 0.00233 -0.00022 0.00000 -0.00026 74 2S -0.00769 -0.00558 0.00088 0.00000 0.00099 75 2PX 0.00000 0.00000 0.00000 0.00110 0.00000 76 2PY -0.00833 0.00050 0.00021 0.00000 -0.00122 77 2PZ 0.00426 0.00036 -0.00116 0.00000 -0.00037 78 3S 0.00445 0.00227 -0.00163 0.00000 -0.00133 79 3PX 0.00000 0.00000 0.00000 -0.00317 0.00000 80 3PY 0.04056 -0.00054 -0.00041 0.00000 0.00356 81 3PZ -0.01652 -0.00047 0.00293 0.00000 0.00096 82 4S 0.00131 -0.00425 -0.00206 0.00000 -0.00300 83 4PX 0.00000 0.00000 0.00000 -0.00175 0.00000 84 4PY 0.01842 0.00174 -0.00082 0.00000 0.00290 85 4PZ -0.00741 0.00123 0.00256 0.00000 0.00087 86 5D 0 0.00117 -0.00018 -0.00014 0.00000 -0.00017 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 -0.00073 0.00032 0.00015 0.00000 0.00002 89 5D+2 0.00066 -0.00025 0.00006 0.00000 -0.00009 90 5D-2 0.00000 0.00000 0.00000 -0.00011 0.00000 91 6 Cl 1S 0.00051 0.00869 0.00275 0.00000 0.00340 92 2S -0.00254 -0.02350 -0.01246 0.00000 -0.01538 93 2PX 0.00000 0.00000 0.00000 0.02772 0.00000 94 2PY -0.03120 0.00884 -0.03446 0.00000 0.00064 95 2PZ 0.00964 -0.02039 -0.01065 0.00000 -0.03822 96 3S 0.00455 0.01536 0.02491 0.00000 0.02994 97 3PX 0.00000 0.00000 0.00000 -0.07022 0.00000 98 3PY 0.11511 -0.03319 0.08375 0.00000 -0.00561 99 3PZ -0.03913 0.05918 0.02070 0.00000 0.08814 100 4S 0.00459 0.01089 0.00412 0.00000 0.00720 101 4PX 0.00000 0.00000 0.00000 -0.03931 0.00000 102 4PY 0.05545 -0.01879 0.03956 0.00000 -0.00889 103 4PZ -0.02012 0.02832 0.00289 0.00000 0.03697 104 5D 0 -0.00273 0.00224 0.00072 0.00000 0.00305 105 5D+1 0.00000 0.00000 0.00000 -0.00187 0.00000 106 5D-1 0.00275 0.00036 0.00295 0.00000 0.00223 107 5D+2 -0.00198 0.00062 -0.00132 0.00000 -0.00009 108 5D-2 0.00000 0.00000 0.00000 -0.00133 0.00000 109 7 Br 1S -0.00743 0.00000 -0.00457 0.00000 0.00000 110 2S -0.02307 0.00000 -0.01343 0.00000 0.00000 111 3PX -0.00429 0.00000 -0.02961 0.00001 -0.00001 112 3PY 0.01673 -0.00001 0.03751 -0.00001 0.00001 113 3PZ 0.00000 0.04331 -0.00002 -0.02165 0.02782 114 4PX -0.00491 0.00000 -0.02469 0.00001 -0.00001 115 4PY 0.02150 -0.00001 0.03267 -0.00001 0.00001 116 4PZ 0.00000 0.03667 -0.00001 -0.02138 0.02422 117 8 Br 1S -0.00743 0.00000 -0.00457 0.00000 0.00000 118 2S -0.02307 0.00000 -0.01343 0.00000 0.00000 119 3PX 0.00429 0.00000 0.02961 0.00001 0.00001 120 3PY 0.01673 -0.00001 0.03751 0.00001 0.00001 121 3PZ 0.00000 0.04331 -0.00002 0.02165 0.02782 122 4PX 0.00491 0.00000 0.02469 0.00001 0.00001 123 4PY 0.02150 -0.00001 0.03267 0.00001 0.00001 124 4PZ 0.00000 0.03667 -0.00001 0.02138 0.02422 71 72 73 74 75 71 5D+2 0.00547 72 5D-2 0.00000 0.01708 73 5 Cl 1S 0.00011 0.00000 2.16356 74 2S -0.00053 0.00000 -0.62708 2.40730 75 2PX 0.00000 -0.00107 0.00000 0.00000 2.11794 76 2PY 0.00337 0.00000 -0.00204 0.00913 0.00000 77 2PZ 0.00237 0.00000 -0.00344 0.01560 0.00000 78 3S 0.00163 0.00000 0.09434 -0.49474 0.00000 79 3PX 0.00000 0.00178 0.00000 0.00000 -0.33581 80 3PY -0.00983 0.00000 0.00576 -0.02542 0.00000 81 3PZ -0.00580 0.00000 0.00962 -0.04261 0.00000 82 4S -0.00062 0.00000 0.07971 -0.30454 0.00000 83 4PX 0.00000 0.00174 0.00000 0.00000 -0.22770 84 4PY -0.00600 0.00000 0.00024 -0.00911 0.00000 85 4PZ -0.00157 0.00000 0.00226 -0.02044 0.00000 86 5D 0 0.00017 0.00000 0.00089 -0.00365 0.00000 87 5D+1 0.00000 0.00025 0.00000 0.00000 0.01096 88 5D-1 -0.00001 0.00000 0.00112 -0.00448 0.00000 89 5D+2 0.00003 0.00000 -0.00027 0.00107 0.00000 90 5D-2 0.00000 0.00022 0.00000 0.00000 0.00616 91 6 Cl 1S -0.00048 0.00000 -0.00002 0.00006 0.00000 92 2S 0.00255 0.00000 0.00006 -0.00022 0.00000 93 2PX 0.00000 0.01701 0.00000 0.00000 -0.00175 94 2PY -0.00757 0.00000 0.00016 -0.00068 0.00000 95 2PZ 0.01000 0.00000 0.00011 -0.00058 0.00000 96 3S -0.00550 0.00000 -0.00029 0.00089 0.00000 97 3PX 0.00000 -0.04348 0.00000 0.00000 0.00479 98 3PY 0.02073 0.00000 -0.00037 0.00145 0.00000 99 3PZ -0.02370 0.00000 -0.00028 0.00155 0.00000 100 4S -0.00015 0.00000 0.00048 -0.00091 0.00000 101 4PX 0.00000 -0.02306 0.00000 0.00000 0.00225 102 4PY 0.01149 0.00000 -0.00083 0.00267 0.00000 103 4PZ -0.01036 0.00000 -0.00004 0.00053 0.00000 104 5D 0 -0.00144 0.00000 0.00001 0.00004 0.00000 105 5D+1 0.00000 -0.00074 0.00000 0.00000 -0.00020 106 5D-1 -0.00001 0.00000 -0.00001 0.00001 0.00000 107 5D+2 -0.00023 0.00000 0.00002 -0.00003 0.00000 108 5D-2 0.00000 0.00002 0.00000 0.00000 -0.00029 109 7 Br 1S 0.00255 -0.00668 -0.00007 0.00012 -0.00440 110 2S 0.00747 -0.01949 0.00069 -0.00188 -0.01903 111 3PX -0.02138 -0.04637 -0.00066 0.00283 -0.00714 112 3PY -0.01641 0.04645 -0.00221 0.00849 -0.01571 113 3PZ 0.00000 -0.00001 -0.00160 0.00726 -0.00848 114 4PX -0.01728 -0.03923 -0.00076 0.00237 -0.00874 115 4PY -0.01163 0.03792 0.00105 -0.00053 -0.02020 116 4PZ 0.00000 -0.00001 -0.00043 0.00465 -0.00599 117 8 Br 1S 0.00255 0.00668 -0.00007 0.00012 0.00440 118 2S 0.00747 0.01949 0.00069 -0.00188 0.01903 119 3PX 0.02138 -0.04637 0.00066 -0.00283 -0.00714 120 3PY -0.01641 -0.04645 -0.00221 0.00849 0.01571 121 3PZ 0.00000 0.00001 -0.00160 0.00726 0.00848 122 4PX 0.01728 -0.03923 0.00076 -0.00237 -0.00874 123 4PY -0.01163 -0.03792 0.00105 -0.00053 0.02020 124 4PZ 0.00000 0.00001 -0.00043 0.00465 0.00599 76 77 78 79 80 76 2PY 2.11295 77 2PZ -0.01033 2.10137 78 3S -0.01889 -0.03243 1.15327 79 3PX 0.00000 0.00000 0.00000 1.00566 80 3PY -0.32279 0.02841 0.04602 0.00000 0.97420 81 3PZ 0.02846 -0.29082 0.08306 0.00000 -0.07686 82 4S -0.03337 -0.05469 0.49075 0.00000 0.09283 83 4PX 0.00000 0.00000 0.00000 0.53413 0.00000 84 4PY -0.20375 0.03818 0.03145 0.00000 0.46779 85 4PZ 0.03846 -0.15839 0.06031 0.00000 -0.09890 86 5D 0 -0.00334 0.01283 0.00699 0.00000 0.00805 87 5D+1 0.00000 0.00000 0.00000 -0.02886 0.00000 88 5D-1 0.01094 0.00689 0.00845 0.00000 -0.02942 89 5D+2 -0.00645 0.00002 -0.00201 0.00000 0.01718 90 5D-2 0.00000 0.00000 0.00000 -0.01625 0.00000 91 6 Cl 1S -0.00016 -0.00011 -0.00029 0.00000 0.00037 92 2S 0.00068 0.00058 0.00089 0.00000 -0.00145 93 2PX 0.00000 0.00000 0.00000 0.00479 0.00000 94 2PY 0.00085 0.00086 0.00216 0.00000 -0.00263 95 2PZ 0.00086 0.00090 0.00063 0.00000 -0.00205 96 3S -0.00216 -0.00063 -0.00101 0.00000 0.00657 97 3PX 0.00000 0.00000 0.00000 -0.01339 0.00000 98 3PY -0.00263 -0.00205 -0.00657 0.00000 0.00889 99 3PZ -0.00224 -0.00232 -0.00123 0.00000 0.00512 100 4S -0.00112 -0.00299 -0.00055 0.00000 -0.00086 101 4PX 0.00000 0.00000 0.00000 -0.00515 0.00000 102 4PY -0.00035 -0.00285 -0.00526 0.00000 -0.00249 103 4PZ -0.00208 -0.00194 -0.00051 0.00000 0.00510 104 5D 0 -0.00015 -0.00014 -0.00005 0.00000 0.00046 105 5D+1 0.00000 0.00000 0.00000 0.00055 0.00000 106 5D-1 0.00003 0.00008 -0.00007 0.00000 -0.00020 107 5D+2 0.00002 0.00001 0.00007 0.00000 -0.00004 108 5D-2 0.00000 0.00000 0.00000 0.00074 0.00000 109 7 Br 1S -0.00413 -0.00172 -0.00049 0.01155 0.01092 110 2S -0.01706 -0.00334 0.00141 0.05243 0.04811 111 3PX -0.01535 -0.00878 -0.01034 0.02019 0.03982 112 3PY -0.01818 -0.01597 -0.01895 0.04080 0.04658 113 3PZ -0.01412 -0.00343 -0.01114 0.02414 0.03760 114 4PX -0.01687 -0.00665 -0.00631 0.02053 0.04369 115 4PY -0.02141 -0.01161 -0.01025 0.05675 0.06215 116 4PZ -0.01661 -0.00431 -0.01158 0.01449 0.04342 117 8 Br 1S -0.00413 -0.00172 -0.00049 -0.01155 0.01092 118 2S -0.01706 -0.00334 0.00141 -0.05243 0.04811 119 3PX 0.01535 0.00878 0.01034 0.02019 -0.03982 120 3PY -0.01818 -0.01597 -0.01895 -0.04080 0.04658 121 3PZ -0.01412 -0.00343 -0.01114 -0.02414 0.03760 122 4PX 0.01687 0.00665 0.00631 0.02053 -0.04369 123 4PY -0.02141 -0.01161 -0.01025 -0.05675 0.06215 124 4PZ -0.01661 -0.00431 -0.01158 -0.01449 0.04342 81 82 83 84 85 81 3PZ 0.88663 82 4S 0.13984 0.24137 83 4PX 0.00000 0.00000 0.28573 84 4PY -0.09587 0.03981 0.00000 0.23127 85 4PZ 0.35733 0.05821 0.00000 -0.07054 0.15186 86 5D 0 -0.03511 -0.00111 0.00000 0.00620 -0.01403 87 5D+1 0.00000 0.00000 -0.01521 0.00000 0.00000 88 5D-1 -0.01975 -0.00162 0.00000 -0.01223 -0.00538 89 5D+2 0.00038 0.00079 0.00000 0.00796 -0.00117 90 5D-2 0.00000 0.00000 -0.00860 0.00000 0.00000 91 6 Cl 1S 0.00028 0.00048 0.00000 0.00083 0.00004 92 2S -0.00155 -0.00091 0.00000 -0.00267 -0.00053 93 2PX 0.00000 0.00000 0.00225 0.00000 0.00000 94 2PY -0.00225 0.00112 0.00000 -0.00035 -0.00208 95 2PZ -0.00232 0.00298 0.00000 -0.00285 -0.00194 96 3S 0.00124 -0.00055 0.00000 0.00526 0.00051 97 3PX 0.00000 0.00000 -0.00515 0.00000 0.00000 98 3PY 0.00513 0.00085 0.00000 -0.00248 0.00510 99 3PZ 0.00615 -0.00894 0.00000 0.00868 0.00485 100 4S 0.00894 -0.00150 0.00000 0.00094 0.00390 101 4PX 0.00000 0.00000 -0.00185 0.00000 0.00000 102 4PY 0.00868 -0.00094 0.00000 -0.00466 0.00545 103 4PZ 0.00485 -0.00390 0.00000 0.00545 0.00263 104 5D 0 0.00033 -0.00057 0.00000 0.00062 0.00024 105 5D+1 0.00000 0.00000 0.00039 0.00000 0.00000 106 5D-1 -0.00015 0.00009 0.00000 -0.00022 0.00002 107 5D+2 -0.00006 -0.00024 0.00000 0.00012 -0.00001 108 5D-2 0.00000 0.00000 0.00046 0.00000 0.00000 109 7 Br 1S 0.00410 0.00135 0.00542 0.00227 0.00119 110 2S 0.00736 0.00384 0.02541 0.01480 0.00113 111 3PX 0.02280 0.00958 0.01109 0.02429 0.00266 112 3PY 0.04153 -0.00383 0.02682 0.02668 0.01702 113 3PZ 0.01008 -0.03223 0.01129 0.02888 0.00902 114 4PX 0.01658 0.00808 0.01119 0.02522 0.00100 115 4PY 0.02819 -0.00060 0.03337 0.03262 0.01055 116 4PZ 0.00866 -0.02684 0.00609 0.03012 0.00672 117 8 Br 1S 0.00410 0.00135 -0.00542 0.00227 0.00119 118 2S 0.00736 0.00384 -0.02541 0.01480 0.00113 119 3PX -0.02280 -0.00958 0.01109 -0.02429 -0.00266 120 3PY 0.04153 -0.00383 -0.02682 0.02668 0.01702 121 3PZ 0.01008 -0.03223 -0.01129 0.02888 0.00902 122 4PX -0.01658 -0.00808 0.01119 -0.02522 -0.00100 123 4PY 0.02819 -0.00060 -0.03337 0.03262 0.01055 124 4PZ 0.00866 -0.02684 -0.00609 0.03012 0.00672 86 87 88 89 90 86 5D 0 0.00164 87 5D+1 0.00000 0.00089 88 5D-1 0.00074 0.00000 0.00169 89 5D+2 0.00005 0.00000 -0.00064 0.00034 90 5D-2 0.00000 0.00052 0.00000 0.00000 0.00032 91 6 Cl 1S 0.00001 0.00000 -0.00001 0.00002 0.00000 92 2S 0.00004 0.00000 0.00001 -0.00003 0.00000 93 2PX 0.00000 0.00020 0.00000 0.00000 0.00029 94 2PY 0.00015 0.00000 -0.00003 -0.00002 0.00000 95 2PZ 0.00014 0.00000 -0.00008 -0.00001 0.00000 96 3S -0.00005 0.00000 -0.00008 0.00007 0.00000 97 3PX 0.00000 -0.00055 0.00000 0.00000 -0.00074 98 3PY -0.00046 0.00000 0.00020 0.00004 0.00000 99 3PZ -0.00033 0.00000 0.00015 0.00006 0.00000 100 4S -0.00057 0.00000 0.00009 -0.00024 0.00000 101 4PX 0.00000 -0.00039 0.00000 0.00000 -0.00046 102 4PY -0.00062 0.00000 0.00022 -0.00012 0.00000 103 4PZ -0.00024 0.00000 -0.00002 0.00001 0.00000 104 5D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 -0.00001 0.00000 0.00000 0.00001 109 7 Br 1S -0.00011 -0.00031 -0.00048 0.00030 -0.00004 110 2S -0.00001 -0.00156 -0.00207 0.00128 -0.00051 111 3PX -0.00061 0.00081 0.00051 -0.00078 0.00150 112 3PY -0.00134 0.00166 0.00109 -0.00011 0.00229 113 3PZ -0.00166 0.00066 0.00033 -0.00080 0.00206 114 4PX -0.00033 0.00057 -0.00004 -0.00037 0.00120 115 4PY -0.00064 0.00049 0.00006 0.00038 0.00139 116 4PZ -0.00142 0.00082 -0.00008 -0.00049 0.00206 117 8 Br 1S -0.00011 0.00031 -0.00048 0.00030 0.00004 118 2S -0.00001 0.00156 -0.00207 0.00128 0.00051 119 3PX 0.00061 0.00081 -0.00051 0.00078 0.00150 120 3PY -0.00134 -0.00166 0.00109 -0.00011 -0.00229 121 3PZ -0.00166 -0.00066 0.00033 -0.00080 -0.00206 122 4PX 0.00033 0.00057 0.00004 0.00037 0.00120 123 4PY -0.00064 -0.00049 0.00006 0.00038 -0.00139 124 4PZ -0.00142 -0.00082 -0.00008 -0.00049 -0.00206 91 92 93 94 95 91 6 Cl 1S 2.16356 92 2S -0.62708 2.40730 93 2PX 0.00000 0.00000 2.11794 94 2PY 0.00204 -0.00913 0.00000 2.11294 95 2PZ 0.00344 -0.01559 0.00000 -0.01034 2.10138 96 3S 0.09434 -0.49474 0.00000 0.01890 0.03242 97 3PX 0.00000 0.00000 -0.33581 0.00000 0.00000 98 3PY -0.00577 0.02544 0.00000 -0.32277 0.02842 99 3PZ -0.00962 0.04260 0.00000 0.02848 -0.29084 100 4S 0.07971 -0.30454 0.00000 0.03339 0.05468 101 4PX 0.00000 0.00000 -0.22770 0.00000 0.00000 102 4PY -0.00024 0.00912 0.00000 -0.20372 0.03819 103 4PZ -0.00226 0.02043 0.00000 0.03848 -0.15842 104 5D 0 0.00089 -0.00364 0.00000 0.00335 -0.01282 105 5D+1 0.00000 0.00000 -0.01096 0.00000 0.00000 106 5D-1 0.00112 -0.00448 0.00000 -0.01094 -0.00690 107 5D+2 -0.00027 0.00107 0.00000 0.00646 -0.00002 108 5D-2 0.00000 0.00000 -0.00616 0.00000 0.00000 109 7 Br 1S -0.00007 0.00012 -0.00440 0.00413 0.00172 110 2S 0.00069 -0.00187 -0.01903 0.01706 0.00334 111 3PX -0.00066 0.00283 -0.00715 0.01535 0.00877 112 3PY 0.00221 -0.00849 0.01571 -0.01819 -0.01597 113 3PZ 0.00160 -0.00726 0.00848 -0.01411 -0.00342 114 4PX -0.00076 0.00237 -0.00874 0.01687 0.00664 115 4PY -0.00104 0.00053 0.02020 -0.02141 -0.01160 116 4PZ 0.00043 -0.00465 0.00598 -0.01661 -0.00429 117 8 Br 1S -0.00007 0.00012 0.00440 0.00413 0.00172 118 2S 0.00069 -0.00187 0.01903 0.01706 0.00334 119 3PX 0.00066 -0.00283 -0.00715 -0.01535 -0.00877 120 3PY 0.00221 -0.00849 -0.01571 -0.01819 -0.01597 121 3PZ 0.00160 -0.00726 -0.00848 -0.01411 -0.00342 122 4PX 0.00076 -0.00237 -0.00874 -0.01687 -0.00664 123 4PY -0.00104 0.00053 -0.02020 -0.02141 -0.01160 124 4PZ 0.00043 -0.00465 -0.00598 -0.01661 -0.00429 96 97 98 99 100 96 3S 1.15327 97 3PX 0.00000 1.00566 98 3PY -0.04606 0.00000 0.97414 99 3PZ -0.08304 0.00000 -0.07690 0.88669 100 4S 0.49074 0.00000 -0.09288 -0.13981 0.24136 101 4PX 0.00000 0.53413 0.00000 0.00000 0.00000 102 4PY -0.03148 0.00000 0.46771 -0.09591 -0.03983 103 4PZ -0.06030 0.00000 -0.09894 0.35741 -0.05819 104 5D 0 0.00699 0.00000 -0.00805 0.03510 -0.00111 105 5D+1 0.00000 0.02886 0.00000 0.00000 0.00000 106 5D-1 0.00845 0.00000 0.02941 0.01976 -0.00162 107 5D+2 -0.00202 0.00000 -0.01719 -0.00038 0.00079 108 5D-2 0.00000 0.01626 0.00000 0.00000 0.00000 109 7 Br 1S -0.00049 0.01155 -0.01092 -0.00410 0.00135 110 2S 0.00141 0.05243 -0.04811 -0.00734 0.00383 111 3PX -0.01034 0.02019 -0.03983 -0.02279 0.00958 112 3PY 0.01895 -0.04081 0.04661 0.04151 0.00382 113 3PZ 0.01114 -0.02412 0.03758 0.01005 0.03223 114 4PX -0.00631 0.02053 -0.04370 -0.01656 0.00808 115 4PY 0.01025 -0.05675 0.06218 0.02817 0.00060 116 4PZ 0.01157 -0.01446 0.04341 0.00863 0.02684 117 8 Br 1S -0.00049 -0.01155 -0.01092 -0.00410 0.00135 118 2S 0.00141 -0.05243 -0.04811 -0.00734 0.00383 119 3PX 0.01034 0.02019 0.03983 0.02279 -0.00958 120 3PY 0.01895 0.04081 0.04661 0.04151 0.00382 121 3PZ 0.01114 0.02412 0.03758 0.01005 0.03223 122 4PX 0.00631 0.02053 0.04370 0.01656 -0.00808 123 4PY 0.01025 0.05675 0.06218 0.02817 0.00060 124 4PZ 0.01157 0.01446 0.04341 0.00863 0.02684 101 102 103 104 105 101 4PX 0.28573 102 4PY 0.00000 0.23121 103 4PZ 0.00000 -0.07057 0.15192 104 5D 0 0.00000 -0.00621 0.01402 0.00164 105 5D+1 0.01521 0.00000 0.00000 0.00000 0.00089 106 5D-1 0.00000 0.01223 0.00538 0.00074 0.00000 107 5D+2 0.00000 -0.00797 0.00117 0.00005 0.00000 108 5D-2 0.00861 0.00000 0.00000 0.00000 0.00052 109 7 Br 1S 0.00542 -0.00227 -0.00119 -0.00011 0.00031 110 2S 0.02541 -0.01481 -0.00112 -0.00001 0.00156 111 3PX 0.01109 -0.02429 -0.00265 -0.00061 -0.00081 112 3PY -0.02682 0.02669 0.01701 0.00134 0.00166 113 3PZ -0.01128 0.02888 0.00901 0.00166 0.00066 114 4PX 0.01120 -0.02522 -0.00099 -0.00033 -0.00057 115 4PY -0.03336 0.03263 0.01054 0.00064 0.00049 116 4PZ -0.00608 0.03012 0.00670 0.00142 0.00082 117 8 Br 1S -0.00542 -0.00227 -0.00119 -0.00011 -0.00031 118 2S -0.02541 -0.01481 -0.00112 -0.00001 -0.00156 119 3PX 0.01109 0.02429 0.00265 0.00061 -0.00081 120 3PY 0.02682 0.02669 0.01701 0.00134 -0.00166 121 3PZ 0.01128 0.02888 0.00901 0.00166 -0.00066 122 4PX 0.01120 0.02522 0.00099 0.00033 -0.00057 123 4PY 0.03336 0.03263 0.01054 0.00064 -0.00049 124 4PZ 0.00608 0.03012 0.00670 0.00142 -0.00082 106 107 108 109 110 106 5D-1 0.00169 107 5D+2 -0.00064 0.00034 108 5D-2 0.00000 0.00000 0.00032 109 7 Br 1S -0.00048 0.00030 0.00004 0.16486 110 2S -0.00207 0.00128 0.00051 0.44462 1.20451 111 3PX 0.00051 -0.00078 -0.00150 -0.01946 -0.06842 112 3PY -0.00109 0.00011 0.00230 0.00000 0.00000 113 3PZ -0.00033 0.00080 0.00206 0.00000 -0.00001 114 4PX -0.00004 -0.00037 -0.00120 -0.02494 -0.07781 115 4PY -0.00006 -0.00038 0.00139 0.00000 0.00000 116 4PZ 0.00008 0.00049 0.00206 0.00000 -0.00001 117 8 Br 1S -0.00048 0.00030 -0.00004 0.00086 0.00576 118 2S -0.00207 0.00128 -0.00051 0.00576 0.02619 119 3PX -0.00051 0.00078 -0.00150 0.01485 0.05707 120 3PY -0.00109 0.00011 -0.00230 0.00000 0.00000 121 3PZ -0.00033 0.00080 -0.00206 0.00000 0.00001 122 4PX 0.00004 0.00037 -0.00120 0.01077 0.04150 123 4PY -0.00006 -0.00038 -0.00139 0.00000 0.00000 124 4PZ 0.00008 0.00049 -0.00206 0.00000 0.00001 111 112 113 114 115 111 3PX 0.54046 112 3PY 0.00000 0.52834 113 3PZ -0.00001 0.00000 0.61863 114 4PX 0.44336 0.00000 -0.00002 0.36594 115 4PY 0.00000 0.41105 0.00000 0.00000 0.32538 116 4PZ -0.00002 0.00000 0.55846 -0.00003 0.00000 117 8 Br 1S -0.01485 0.00000 0.00000 -0.01077 0.00000 118 2S -0.05707 0.00000 0.00001 -0.04150 0.00000 119 3PX 0.11673 0.00000 0.00000 0.11473 0.00000 120 3PY 0.00000 -0.03575 0.00000 0.00000 -0.02970 121 3PZ 0.00000 0.00000 -0.01835 0.00000 0.00000 122 4PX 0.11473 0.00000 0.00000 0.10884 0.00000 123 4PY 0.00000 -0.02970 0.00000 0.00000 -0.02412 124 4PZ 0.00000 0.00000 -0.03818 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.50568 117 8 Br 1S 0.00000 0.16486 118 2S 0.00001 0.44462 1.20451 119 3PX 0.00000 0.01946 0.06842 0.54046 120 3PY 0.00000 0.00000 0.00000 0.00000 0.52834 121 3PZ -0.03818 0.00000 -0.00001 0.00001 0.00000 122 4PX 0.00000 0.02494 0.07781 0.44336 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.41105 124 4PZ -0.05368 0.00000 -0.00001 0.00002 0.00000 121 122 123 124 121 3PZ 0.61863 122 4PX 0.00002 0.36594 123 4PY 0.00000 0.00000 0.32538 124 4PZ 0.55846 0.00003 0.00000 0.50568 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 2.13090 2 2S -0.13212 2.20268 3 2PX 0.00000 0.00000 1.99345 4 2PY 0.00000 0.00000 0.00000 1.99974 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.01030 6 3S 0.00014 -0.04500 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00102 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00260 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00895 10 4S 0.00011 -0.00376 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00118 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00158 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00055 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00008 0.00000 -0.00009 -0.00028 25 3PX 0.00000 0.00000 -0.00012 0.00000 0.00000 26 3PY 0.00000 -0.00049 0.00000 0.00002 -0.00076 27 3PZ 0.00002 -0.00144 0.00000 -0.00071 -0.00145 28 4S 0.00001 0.00030 0.00000 -0.00005 -0.00005 29 4PX 0.00000 0.00000 -0.00063 0.00000 0.00000 30 4PY 0.00004 -0.00173 0.00000 0.00000 -0.00144 31 4PZ 0.00017 -0.00571 0.00000 -0.00134 -0.00197 32 5D 0 0.00000 -0.00002 0.00000 -0.00002 -0.00001 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 -0.00003 0.00000 0.00000 -0.00003 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00001 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00001 0.00000 -0.00003 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00000 0.00011 0.00000 0.00018 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00015 0.00000 0.00012 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 -0.00008 0.00000 -0.00009 -0.00028 79 3PX 0.00000 0.00000 -0.00012 0.00000 0.00000 80 3PY 0.00000 -0.00049 0.00000 0.00002 -0.00076 81 3PZ 0.00002 -0.00144 0.00000 -0.00071 -0.00145 82 4S 0.00001 0.00030 0.00000 -0.00005 -0.00005 83 4PX 0.00000 0.00000 -0.00063 0.00000 0.00000 84 4PY 0.00004 -0.00172 0.00000 0.00000 -0.00144 85 4PZ 0.00017 -0.00571 0.00000 -0.00134 -0.00197 86 5D 0 0.00000 -0.00002 0.00000 -0.00002 -0.00001 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 -0.00003 0.00000 0.00000 -0.00003 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00008 -0.00013 -0.00007 0.00000 111 3PX 0.00000 -0.00007 -0.00008 -0.00011 0.00000 112 3PY 0.00000 -0.00009 -0.00012 -0.00009 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00005 -0.00188 -0.00071 -0.00119 0.00000 115 4PY 0.00005 -0.00206 -0.00123 -0.00057 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00008 -0.00013 -0.00007 0.00000 119 3PX 0.00000 -0.00007 -0.00008 -0.00011 0.00000 120 3PY 0.00000 -0.00009 -0.00012 -0.00009 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00005 -0.00188 -0.00071 -0.00119 0.00000 123 4PY 0.00005 -0.00206 -0.00123 -0.00057 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 6 7 8 9 10 6 3S 0.56480 7 3PX 0.00000 0.14538 8 3PY 0.00000 0.00000 0.19536 9 3PZ 0.00000 0.00000 0.00000 0.26640 10 4S 0.00093 0.00000 0.00000 0.00000 0.02312 11 4PX 0.00000 0.00553 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00934 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00632 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00001 0.00000 0.00001 0.00004 -0.00011 20 2S -0.00022 0.00000 -0.00047 -0.00161 0.00226 21 2PX 0.00000 -0.00033 0.00000 0.00000 0.00000 22 2PY -0.00041 0.00000 0.00000 -0.00112 -0.00005 23 2PZ -0.00139 0.00000 -0.00099 -0.00180 0.00008 24 3S 0.00047 0.00000 0.00534 0.01584 -0.00671 25 3PX 0.00000 0.01230 0.00000 0.00000 0.00000 26 3PY 0.01296 0.00000 0.00005 0.03249 0.00374 27 3PZ 0.04759 0.00000 0.02862 0.04694 -0.00257 28 4S -0.01608 0.00000 -0.00365 -0.01355 -0.00551 29 4PX 0.00000 0.01810 0.00000 0.00000 0.00000 30 4PY 0.01047 0.00000 0.00107 0.02286 0.00552 31 4PZ 0.04526 0.00000 0.01997 0.02024 -0.00397 32 5D 0 0.00081 0.00000 0.00077 0.00025 -0.00003 33 5D+1 0.00000 0.00039 0.00000 0.00000 0.00000 34 5D-1 0.00103 0.00000 0.00001 0.00125 0.00002 35 5D+2 0.00008 0.00000 0.00002 0.00017 0.00000 36 5D-2 0.00000 0.00015 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 0.00007 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00048 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 46 4S 0.00000 0.00000 0.00005 -0.00001 -0.00003 47 4PX 0.00000 0.00002 0.00000 0.00000 0.00000 48 4PY 0.00001 0.00000 -0.00007 -0.00003 -0.00137 49 4PZ 0.00001 0.00000 0.00004 0.00000 0.00039 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00001 0.00000 0.00001 0.00000 0.00011 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 -0.00003 0.00000 0.00018 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00083 0.00000 -0.00017 0.00000 0.00017 61 3PX 0.00000 -0.00068 0.00000 0.00000 0.00000 62 3PY -0.00017 0.00000 0.00293 0.00000 -0.00557 63 3PZ 0.00000 0.00000 0.00000 0.00007 0.00000 64 4S 0.00017 0.00000 -0.00557 0.00000 -0.00605 65 4PX 0.00000 -0.00044 0.00000 0.00000 0.00000 66 4PY 0.00200 0.00000 -0.00254 0.00000 -0.01021 67 4PZ 0.00000 0.00000 0.00000 0.00116 0.00000 68 5D 0 -0.00008 0.00000 0.00009 0.00000 0.00008 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00007 0.00000 71 5D+2 0.00047 0.00000 0.00128 0.00000 0.00017 72 5D-2 0.00000 -0.00015 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00001 0.00000 0.00001 0.00004 -0.00011 74 2S -0.00022 0.00000 -0.00047 -0.00161 0.00226 75 2PX 0.00000 -0.00033 0.00000 0.00000 0.00000 76 2PY -0.00040 0.00000 0.00000 -0.00111 -0.00005 77 2PZ -0.00139 0.00000 -0.00099 -0.00180 0.00008 78 3S 0.00047 0.00000 0.00533 0.01585 -0.00671 79 3PX 0.00000 0.01230 0.00000 0.00000 0.00000 80 3PY 0.01294 0.00000 0.00005 0.03246 0.00374 81 3PZ 0.04761 0.00000 0.02859 0.04700 -0.00257 82 4S -0.01608 0.00000 -0.00364 -0.01356 -0.00551 83 4PX 0.00000 0.01810 0.00000 0.00000 0.00000 84 4PY 0.01045 0.00000 0.00108 0.02284 0.00552 85 4PZ 0.04527 0.00000 0.01995 0.02027 -0.00397 86 5D 0 0.00081 0.00000 0.00077 0.00025 -0.00003 87 5D+1 0.00000 0.00039 0.00000 0.00000 0.00000 88 5D-1 0.00103 0.00000 0.00001 0.00125 0.00002 89 5D+2 0.00008 0.00000 0.00002 0.00017 0.00000 90 5D-2 0.00000 0.00015 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00007 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00048 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 100 4S 0.00000 0.00000 0.00005 -0.00001 -0.00003 101 4PX 0.00000 0.00002 0.00000 0.00000 0.00000 102 4PY 0.00001 0.00000 -0.00006 -0.00003 -0.00137 103 4PZ 0.00001 0.00000 0.00004 0.00000 0.00039 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00043 0.00075 0.00034 0.00000 -0.00037 110 2S -0.00562 0.00258 -0.00028 0.00000 -0.00177 111 3PX 0.00820 0.00789 0.01553 0.00000 -0.00101 112 3PY 0.00966 0.01686 0.00862 0.00000 0.00074 113 3PZ 0.00000 0.00000 0.00000 0.00195 0.00000 114 4PX 0.01919 0.01008 0.02717 0.00000 -0.00233 115 4PY 0.02231 0.02801 0.00932 0.00000 -0.00011 116 4PZ 0.00000 0.00000 0.00000 0.00521 0.00000 117 8 Br 1S -0.00043 0.00075 0.00034 0.00000 -0.00037 118 2S -0.00562 0.00258 -0.00028 0.00000 -0.00177 119 3PX 0.00820 0.00789 0.01553 0.00000 -0.00101 120 3PY 0.00966 0.01686 0.00862 0.00000 0.00074 121 3PZ 0.00000 0.00000 0.00000 0.00195 0.00000 122 4PX 0.01919 0.01008 0.02717 0.00000 -0.00233 123 4PY 0.02231 0.02801 0.00932 0.00000 -0.00011 124 4PZ 0.00000 0.00000 0.00000 0.00521 0.00000 11 12 13 14 15 11 4PX 0.01328 12 4PY 0.00000 0.03490 13 4PZ 0.00000 0.00000 0.01606 14 5D 0 0.00000 0.00000 0.00000 0.02342 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.01147 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 0.00000 -0.00010 0.00001 0.00000 20 2S 0.00000 0.00013 0.00211 -0.00034 0.00000 21 2PX -0.00022 0.00000 0.00000 0.00000 -0.00017 22 2PY 0.00000 -0.00019 -0.00006 -0.00048 0.00000 23 2PZ 0.00000 -0.00007 0.00006 -0.00015 0.00000 24 3S 0.00000 -0.00090 -0.00542 0.00350 0.00000 25 3PX 0.00949 0.00000 0.00000 0.00000 0.00728 26 3PY 0.00000 0.00946 0.00285 0.01356 0.00000 27 3PZ 0.00000 0.00336 -0.00143 0.00230 0.00000 28 4S 0.00000 -0.00137 -0.00582 0.00054 0.00000 29 4PX 0.01511 0.00000 0.00000 0.00000 0.00815 30 4PY 0.00000 0.01595 0.00410 0.00791 0.00000 31 4PZ 0.00000 0.00439 0.00051 0.00000 0.00000 32 5D 0 0.00000 0.00006 0.00004 0.00000 0.00000 33 5D+1 0.00007 0.00000 0.00000 0.00000 0.00018 34 5D-1 0.00000 0.00006 0.00000 0.00039 0.00000 35 5D+2 0.00000 0.00003 0.00000 0.00009 0.00000 36 5D-2 0.00002 0.00000 0.00000 0.00000 0.00009 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 -0.00004 -0.00001 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00014 0.00003 0.00000 0.00000 43 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.00110 0.00001 0.00000 0.00000 45 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 46 4S 0.00000 0.00011 -0.00015 0.00000 0.00000 47 4PX -0.00010 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 -0.00234 -0.00011 0.00000 0.00000 49 4PZ 0.00000 0.00046 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00015 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00200 0.00000 -0.00008 0.00000 61 3PX -0.00044 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00254 0.00000 0.00009 0.00000 63 3PZ 0.00000 0.00000 0.00116 0.00000 0.00000 64 4S 0.00000 -0.01021 0.00000 0.00008 0.00000 65 4PX -0.00003 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 -0.00892 0.00000 0.00021 0.00000 67 4PZ 0.00000 0.00000 0.00189 0.00000 0.00000 68 5D 0 0.00000 0.00021 0.00000 -0.00001 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00021 0.00000 0.00000 71 5D+2 0.00000 0.00003 0.00000 0.00011 0.00000 72 5D-2 -0.00011 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 -0.00010 0.00001 0.00000 74 2S 0.00000 0.00013 0.00211 -0.00034 0.00000 75 2PX -0.00022 0.00000 0.00000 0.00000 -0.00017 76 2PY 0.00000 -0.00019 -0.00006 -0.00048 0.00000 77 2PZ 0.00000 -0.00007 0.00006 -0.00015 0.00000 78 3S 0.00000 -0.00089 -0.00543 0.00350 0.00000 79 3PX 0.00949 0.00000 0.00000 0.00000 0.00728 80 3PY 0.00000 0.00947 0.00285 0.01356 0.00000 81 3PZ 0.00000 0.00336 -0.00143 0.00231 0.00000 82 4S 0.00000 -0.00136 -0.00582 0.00055 0.00000 83 4PX 0.01511 0.00000 0.00000 0.00000 0.00815 84 4PY 0.00000 0.01596 0.00409 0.00791 0.00000 85 4PZ 0.00000 0.00438 0.00050 0.00000 0.00000 86 5D 0 0.00000 0.00006 0.00004 0.00000 0.00000 87 5D+1 0.00007 0.00000 0.00000 0.00000 0.00018 88 5D-1 0.00000 0.00006 0.00000 0.00039 0.00000 89 5D+2 0.00000 0.00003 0.00000 0.00009 0.00000 90 5D-2 0.00002 0.00000 0.00000 0.00000 0.00009 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00004 -0.00001 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00014 0.00003 0.00000 0.00000 97 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00110 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 100 4S 0.00000 0.00011 -0.00015 0.00000 0.00000 101 4PX -0.00010 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 -0.00234 -0.00011 0.00000 0.00000 103 4PZ 0.00000 0.00047 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00062 -0.00150 0.00000 0.00019 0.00000 110 2S -0.00391 -0.00814 0.00000 0.00101 0.00000 111 3PX -0.00038 -0.00051 0.00000 0.00188 0.00000 112 3PY -0.00146 -0.00011 0.00000 0.00232 0.00000 113 3PZ 0.00000 0.00000 0.00467 0.00000 0.00076 114 4PX 0.00076 -0.00140 0.00000 0.00175 0.00000 115 4PY -0.00388 0.00104 0.00000 0.00225 0.00000 116 4PZ 0.00000 0.00000 0.01190 0.00000 0.00230 117 8 Br 1S -0.00062 -0.00150 0.00000 0.00019 0.00000 118 2S -0.00391 -0.00814 0.00000 0.00101 0.00000 119 3PX -0.00038 -0.00051 0.00000 0.00188 0.00000 120 3PY -0.00146 -0.00011 0.00000 0.00232 0.00000 121 3PZ 0.00000 0.00000 0.00467 0.00000 0.00076 122 4PX 0.00076 -0.00140 0.00000 0.00175 0.00000 123 4PY -0.00388 0.00104 0.00000 0.00225 0.00000 124 4PZ 0.00000 0.00000 0.01190 0.00000 0.00230 16 17 18 19 20 16 5D-1 0.01964 17 5D+2 0.00000 0.00547 18 5D-2 0.00000 0.00000 0.01708 19 2 Cl 1S 0.00001 0.00000 0.00000 2.16356 20 2S -0.00048 -0.00002 0.00000 -0.16755 2.40730 21 2PX 0.00000 0.00000 -0.00006 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.00079 -0.00007 0.00000 0.00000 0.00000 24 3S 0.00480 0.00025 0.00000 0.00105 -0.16614 25 3PX 0.00000 0.00000 0.00251 0.00000 0.00000 26 3PY -0.00024 0.00035 0.00000 0.00000 0.00000 27 3PZ 0.01815 0.00174 0.00000 0.00000 0.00000 28 4S 0.00109 0.00001 0.00000 0.00271 -0.07786 29 4PX 0.00000 0.00000 0.00266 0.00000 0.00000 30 4PY 0.00049 0.00084 0.00000 0.00000 0.00000 31 4PZ 0.00584 0.00079 0.00000 0.00000 0.00000 32 5D 0 0.00041 0.00010 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00005 0.00000 0.00000 34 5D-1 0.00014 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY -0.00001 -0.00002 0.00000 0.00000 0.00000 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00047 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 -0.00015 0.00000 0.00000 62 3PY 0.00000 0.00128 0.00000 0.00000 0.00000 63 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 64 4S 0.00000 0.00017 0.00000 0.00000 -0.00002 65 4PX 0.00000 0.00000 -0.00011 0.00000 0.00000 66 4PY 0.00000 0.00003 0.00000 0.00000 -0.00004 67 4PZ 0.00021 0.00000 0.00000 0.00000 -0.00001 68 5D 0 0.00000 0.00011 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00003 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00004 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000 74 2S -0.00048 -0.00002 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 -0.00006 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ -0.00079 -0.00007 0.00000 0.00000 0.00000 78 3S 0.00480 0.00025 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00251 0.00000 0.00000 80 3PY -0.00025 0.00035 0.00000 0.00000 0.00000 81 3PZ 0.01814 0.00174 0.00000 0.00000 0.00000 82 4S 0.00109 0.00001 0.00000 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00266 0.00000 0.00000 84 4PY 0.00049 0.00084 0.00000 0.00000 0.00000 85 4PZ 0.00584 0.00079 0.00000 0.00000 0.00000 86 5D 0 0.00041 0.00010 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00005 0.00000 0.00000 88 5D-1 0.00014 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY -0.00001 -0.00002 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00001 0.00049 0.00000 0.00000 110 2S 0.00000 0.00003 0.00254 0.00000 0.00000 111 3PX 0.00000 0.00066 0.00515 0.00000 0.00000 112 3PY 0.00000 0.00063 0.00492 0.00000 0.00000 113 3PZ 0.00095 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00174 0.00494 0.00000 0.00000 115 4PY 0.00000 0.00129 0.00439 0.00000 0.00000 116 4PZ 0.00253 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00001 0.00049 0.00000 0.00000 118 2S 0.00000 0.00003 0.00254 0.00000 0.00000 119 3PX 0.00000 0.00066 0.00515 0.00000 0.00000 120 3PY 0.00000 0.00063 0.00492 0.00000 0.00000 121 3PZ 0.00095 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00174 0.00494 0.00000 0.00000 123 4PY 0.00000 0.00129 0.00439 0.00000 0.00000 124 4PZ 0.00253 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PX 2.11794 22 2PY 0.00000 2.11294 23 2PZ 0.00000 0.00000 2.10138 24 3S 0.00000 0.00000 0.00000 1.15327 25 3PX -0.10928 0.00000 0.00000 0.00000 1.00566 26 3PY 0.00000 -0.10504 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 -0.09465 0.00000 0.00000 28 4S 0.00000 0.00000 0.00000 0.40529 0.00000 29 4PX -0.01626 0.00000 0.00000 0.00000 0.33347 30 4PY 0.00000 -0.01454 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 -0.01131 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.00000 0.00007 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003 66 4PY 0.00000 0.00001 0.00000 0.00014 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00000 0.00005 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 -0.00015 84 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 4PZ 0.00000 0.00000 0.00003 -0.00018 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00001 0.00000 -0.00005 -0.00008 115 4PY 0.00001 0.00001 0.00000 -0.00013 -0.00062 116 4PZ 0.00000 0.00001 0.00000 -0.00010 -0.00010 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00001 0.00000 -0.00005 -0.00008 123 4PY 0.00001 0.00001 0.00000 -0.00013 -0.00062 124 4PZ 0.00000 0.00001 0.00000 -0.00010 -0.00010 26 27 28 29 30 26 3PY 0.97414 27 3PZ 0.00000 0.88669 28 4S 0.00000 0.00000 0.24136 29 4PX 0.00000 0.00000 0.00000 0.28573 30 4PY 0.29201 0.00000 0.00000 0.00000 0.23121 31 4PZ 0.00000 0.22314 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00001 61 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 62 3PY -0.00001 0.00000 0.00005 0.00000 -0.00006 63 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 64 4S -0.00048 0.00015 -0.00003 0.00000 -0.00137 65 4PX 0.00000 0.00000 0.00000 -0.00010 0.00000 66 4PY -0.00110 0.00021 0.00011 0.00000 -0.00234 67 4PZ 0.00001 0.00000 -0.00015 0.00000 -0.00011 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 71 5D+2 0.00000 0.00000 0.00000 0.00000 -0.00002 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00005 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 -0.00015 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3PZ 0.00000 -0.00006 -0.00027 0.00000 0.00000 82 4S 0.00000 -0.00027 0.00005 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00000 -0.00121 0.00000 84 4PY -0.00004 0.00000 0.00000 0.00000 -0.00032 85 4PZ 0.00000 -0.00229 -0.00125 0.00000 0.00000 86 5D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00004 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 -0.00003 -0.00002 110 2S -0.00009 -0.00001 0.00006 -0.00060 -0.00054 111 3PX 0.00000 0.00000 0.00004 -0.00005 -0.00028 112 3PY -0.00001 0.00000 -0.00002 -0.00031 -0.00039 113 3PZ 0.00000 0.00000 -0.00013 -0.00009 -0.00034 114 4PX -0.00048 -0.00012 0.00030 -0.00020 -0.00182 115 4PY -0.00086 -0.00031 -0.00003 -0.00240 -0.00267 116 4PZ -0.00048 -0.00004 -0.00102 -0.00029 -0.00222 117 8 Br 1S 0.00000 0.00000 0.00000 -0.00003 -0.00002 118 2S -0.00009 -0.00001 0.00006 -0.00060 -0.00054 119 3PX 0.00000 0.00000 0.00004 -0.00005 -0.00028 120 3PY -0.00001 0.00000 -0.00002 -0.00031 -0.00039 121 3PZ 0.00000 0.00000 -0.00013 -0.00009 -0.00034 122 4PX -0.00048 -0.00012 0.00030 -0.00020 -0.00182 123 4PY -0.00086 -0.00031 -0.00003 -0.00240 -0.00267 124 4PZ -0.00048 -0.00004 -0.00102 -0.00029 -0.00222 31 32 33 34 35 31 4PZ 0.15192 32 5D 0 0.00000 0.00164 33 5D+1 0.00000 0.00000 0.00089 34 5D-1 0.00000 0.00000 0.00000 0.00169 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00034 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00001 0.00000 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00039 0.00000 0.00000 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00047 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 78 3S -0.00018 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ -0.00229 0.00000 0.00000 0.00000 0.00000 82 4S -0.00125 -0.00001 0.00000 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 4PZ -0.00759 0.00002 0.00000 0.00000 0.00000 86 5D 0 0.00002 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 110 2S -0.00003 0.00000 0.00000 0.00000 0.00000 111 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 112 3PY -0.00020 0.00000 0.00000 0.00000 0.00000 113 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 114 4PX -0.00005 0.00000 0.00000 0.00000 0.00000 115 4PY -0.00078 0.00000 0.00000 0.00000 0.00000 116 4PZ -0.00013 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 118 2S -0.00003 0.00000 0.00000 0.00000 0.00000 119 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 120 3PY -0.00020 0.00000 0.00000 0.00000 0.00000 121 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 122 4PX -0.00005 0.00000 0.00000 0.00000 0.00000 123 4PY -0.00078 0.00000 0.00000 0.00000 0.00000 124 4PZ -0.00013 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5D-2 0.00032 37 3 Cl 1S 0.00000 2.16356 38 2S 0.00000 -0.16755 2.40730 39 2PX 0.00000 0.00000 0.00000 2.11794 40 2PY 0.00000 0.00000 0.00000 0.00000 2.11295 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00105 -0.16614 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 -0.10928 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 -0.10505 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 0.00271 -0.07786 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00000 -0.01626 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 -0.01455 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00001 -0.00022 0.00000 -0.00040 61 3PX 0.00000 0.00000 0.00000 -0.00033 0.00000 62 3PY 0.00000 0.00001 -0.00047 0.00000 0.00000 63 3PZ 0.00000 0.00004 -0.00161 0.00000 -0.00111 64 4S 0.00000 -0.00011 0.00226 0.00000 -0.00005 65 4PX 0.00000 0.00000 0.00000 -0.00022 0.00000 66 4PY 0.00000 0.00000 0.00013 0.00000 -0.00019 67 4PZ 0.00000 -0.00010 0.00211 0.00000 -0.00006 68 5D 0 0.00000 0.00001 -0.00034 0.00000 -0.00048 69 5D+1 0.00000 0.00000 0.00000 -0.00017 0.00000 70 5D-1 0.00000 0.00001 -0.00048 0.00000 0.00000 71 5D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 -0.00006 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 115 4PY 0.00001 0.00000 0.00000 0.00001 0.00001 116 4PZ 0.00001 0.00000 0.00000 0.00000 0.00001 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 123 4PY 0.00001 0.00000 0.00000 0.00001 0.00001 124 4PZ 0.00001 0.00000 0.00000 0.00000 0.00001 41 42 43 44 45 41 2PZ 2.10137 42 3S 0.00000 1.15327 43 3PX 0.00000 0.00000 1.00566 44 3PY 0.00000 0.00000 0.00000 0.97420 45 3PZ -0.09464 0.00000 0.00000 0.00000 0.88663 46 4S 0.00000 0.40530 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.33347 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.29205 0.00000 49 4PZ -0.01131 0.00000 0.00000 0.00000 0.22309 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00002 56 2S 0.00000 -0.00008 0.00000 -0.00049 -0.00144 57 2PX 0.00000 0.00000 -0.00012 0.00000 0.00000 58 2PY 0.00000 -0.00009 0.00000 0.00002 -0.00071 59 2PZ 0.00000 -0.00028 0.00000 -0.00076 -0.00145 60 3S -0.00139 0.00047 0.00000 0.01294 0.04761 61 3PX 0.00000 0.00000 0.01230 0.00000 0.00000 62 3PY -0.00099 0.00533 0.00000 0.00005 0.02859 63 3PZ -0.00180 0.01585 0.00000 0.03246 0.04700 64 4S 0.00008 -0.00671 0.00000 0.00374 -0.00257 65 4PX 0.00000 0.00000 0.00949 0.00000 0.00000 66 4PY -0.00007 -0.00089 0.00000 0.00947 0.00336 67 4PZ 0.00006 -0.00543 0.00000 0.00285 -0.00143 68 5D 0 -0.00015 0.00350 0.00000 0.01356 0.00231 69 5D+1 0.00000 0.00000 0.00728 0.00000 0.00000 70 5D-1 -0.00079 0.00480 0.00000 -0.00025 0.01814 71 5D+2 -0.00007 0.00025 0.00000 0.00035 0.00174 72 5D-2 0.00000 0.00000 0.00251 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 100 4S 0.00000 0.00005 0.00000 0.00000 -0.00027 101 4PX 0.00000 0.00000 -0.00015 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.00004 0.00000 103 4PZ 0.00003 -0.00018 0.00000 0.00000 -0.00229 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 -0.00007 -0.00009 -0.00001 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 -0.00005 -0.00008 -0.00048 -0.00012 115 4PY 0.00000 -0.00013 -0.00062 -0.00086 -0.00031 116 4PZ 0.00000 -0.00010 -0.00010 -0.00048 -0.00004 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 -0.00007 -0.00009 -0.00001 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 -0.00005 -0.00008 -0.00048 -0.00012 123 4PY 0.00000 -0.00013 -0.00062 -0.00086 -0.00031 124 4PZ 0.00000 -0.00010 -0.00010 -0.00048 -0.00004 46 47 48 49 50 46 4S 0.24137 47 4PX 0.00000 0.28573 48 4PY 0.00000 0.00000 0.23127 49 4PZ 0.00000 0.00000 0.00000 0.15186 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00164 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Al 1S 0.00001 0.00000 0.00004 0.00017 0.00000 56 2S 0.00030 0.00000 -0.00172 -0.00571 -0.00002 57 2PX 0.00000 -0.00063 0.00000 0.00000 0.00000 58 2PY -0.00005 0.00000 0.00000 -0.00134 -0.00002 59 2PZ -0.00005 0.00000 -0.00144 -0.00197 -0.00001 60 3S -0.01608 0.00000 0.01045 0.04527 0.00081 61 3PX 0.00000 0.01810 0.00000 0.00000 0.00000 62 3PY -0.00364 0.00000 0.00108 0.01995 0.00077 63 3PZ -0.01356 0.00000 0.02284 0.02027 0.00025 64 4S -0.00551 0.00000 0.00552 -0.00397 -0.00003 65 4PX 0.00000 0.01511 0.00000 0.00000 0.00000 66 4PY -0.00136 0.00000 0.01596 0.00438 0.00006 67 4PZ -0.00582 0.00000 0.00409 0.00050 0.00004 68 5D 0 0.00055 0.00000 0.00791 0.00000 0.00000 69 5D+1 0.00000 0.00815 0.00000 0.00000 0.00000 70 5D-1 0.00109 0.00000 0.00049 0.00584 0.00041 71 5D+2 0.00001 0.00000 0.00084 0.00079 0.00010 72 5D-2 0.00000 0.00266 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PY 0.00000 0.00000 0.00004 0.00000 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 96 3S 0.00005 0.00000 0.00000 -0.00018 0.00000 97 3PX 0.00000 -0.00015 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 99 3PZ -0.00027 0.00000 0.00000 -0.00229 0.00000 100 4S 0.00005 0.00000 0.00000 -0.00125 -0.00001 101 4PX 0.00000 -0.00121 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 -0.00032 0.00000 0.00000 103 4PZ -0.00125 0.00000 0.00000 -0.00759 0.00002 104 5D 0 -0.00001 0.00000 0.00000 0.00002 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 -0.00003 -0.00002 -0.00001 0.00000 110 2S 0.00006 -0.00060 -0.00054 -0.00003 0.00000 111 3PX 0.00004 -0.00005 -0.00028 -0.00002 0.00000 112 3PY -0.00002 -0.00031 -0.00039 -0.00020 0.00000 113 3PZ -0.00013 -0.00009 -0.00034 -0.00004 0.00000 114 4PX 0.00030 -0.00020 -0.00182 -0.00005 0.00000 115 4PY -0.00003 -0.00240 -0.00266 -0.00078 0.00000 116 4PZ -0.00103 -0.00029 -0.00222 -0.00013 0.00000 117 8 Br 1S 0.00000 -0.00003 -0.00002 -0.00001 0.00000 118 2S 0.00006 -0.00060 -0.00054 -0.00003 0.00000 119 3PX 0.00004 -0.00005 -0.00028 -0.00002 0.00000 120 3PY -0.00002 -0.00031 -0.00039 -0.00020 0.00000 121 3PZ -0.00013 -0.00009 -0.00034 -0.00004 0.00000 122 4PX 0.00030 -0.00020 -0.00182 -0.00005 0.00000 123 4PY -0.00003 -0.00240 -0.00266 -0.00078 0.00000 124 4PZ -0.00103 -0.00029 -0.00222 -0.00013 0.00000 51 52 53 54 55 51 5D+1 0.00089 52 5D-1 0.00000 0.00169 53 5D+2 0.00000 0.00000 0.00034 54 5D-2 0.00000 0.00000 0.00000 0.00032 55 4 Al 1S 0.00000 0.00000 0.00000 0.00000 2.13090 56 2S 0.00000 -0.00003 0.00000 0.00000 -0.13212 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 60 3S 0.00000 0.00103 0.00008 0.00000 0.00014 61 3PX 0.00039 0.00000 0.00000 0.00015 0.00000 62 3PY 0.00000 0.00001 0.00002 0.00000 0.00000 63 3PZ 0.00000 0.00125 0.00017 0.00000 0.00000 64 4S 0.00000 0.00002 0.00000 0.00000 0.00011 65 4PX 0.00007 0.00000 0.00000 0.00002 0.00000 66 4PY 0.00000 0.00006 0.00003 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 0.00000 0.00039 0.00009 0.00000 0.00000 69 5D+1 0.00018 0.00000 0.00000 0.00009 0.00000 70 5D-1 0.00000 0.00014 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00005 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 100 4S 0.00000 0.00000 0.00000 0.00000 0.00001 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00004 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00017 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 115 4PY 0.00000 0.00000 0.00000 0.00001 0.00005 116 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 123 4PY 0.00000 0.00000 0.00000 0.00001 0.00005 124 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 56 57 58 59 60 56 2S 2.20268 57 2PX 0.00000 1.99345 58 2PY 0.00000 0.00000 1.99974 59 2PZ 0.00000 0.00000 0.00000 2.01030 60 3S -0.04500 0.00000 0.00000 0.00000 0.56480 61 3PX 0.00000 0.00102 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 -0.00260 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 -0.00895 0.00000 64 4S -0.00376 0.00000 0.00000 0.00000 0.00093 65 4PX 0.00000 -0.00118 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 -0.00158 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 -0.00055 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00001 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00022 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 -0.00041 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00139 96 3S -0.00008 0.00000 -0.00009 -0.00028 0.00047 97 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 98 3PY -0.00049 0.00000 0.00002 -0.00076 0.01296 99 3PZ -0.00144 0.00000 -0.00071 -0.00145 0.04759 100 4S 0.00030 0.00000 -0.00005 -0.00005 -0.01608 101 4PX 0.00000 -0.00063 0.00000 0.00000 0.00000 102 4PY -0.00173 0.00000 0.00000 -0.00144 0.01047 103 4PZ -0.00571 0.00000 -0.00134 -0.00197 0.04526 104 5D 0 -0.00002 0.00000 -0.00002 -0.00001 0.00081 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 -0.00003 0.00000 0.00000 -0.00003 0.00103 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00008 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00043 110 2S 0.00008 -0.00013 -0.00007 0.00000 -0.00562 111 3PX -0.00007 -0.00008 -0.00011 0.00000 0.00820 112 3PY -0.00009 -0.00012 -0.00009 0.00000 0.00966 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX -0.00188 -0.00071 -0.00119 0.00000 0.01919 115 4PY -0.00206 -0.00123 -0.00057 0.00000 0.02231 116 4PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00043 118 2S 0.00008 -0.00013 -0.00007 0.00000 -0.00562 119 3PX -0.00007 -0.00008 -0.00011 0.00000 0.00820 120 3PY -0.00009 -0.00012 -0.00009 0.00000 0.00966 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX -0.00188 -0.00071 -0.00119 0.00000 0.01919 123 4PY -0.00206 -0.00123 -0.00057 0.00000 0.02231 124 4PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 61 62 63 64 65 61 3PX 0.14538 62 3PY 0.00000 0.19536 63 3PZ 0.00000 0.00000 0.26640 64 4S 0.00000 0.00000 0.00000 0.02312 65 4PX 0.00553 0.00000 0.00000 0.00000 0.01328 66 4PY 0.00000 0.00934 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 -0.00632 0.00000 0.00000 68 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00007 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 80 3PY 0.00000 -0.00001 0.00000 -0.00048 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00015 0.00000 82 4S 0.00000 0.00005 -0.00001 -0.00003 0.00000 83 4PX 0.00002 0.00000 0.00000 0.00000 -0.00010 84 4PY 0.00000 -0.00007 -0.00003 -0.00137 0.00000 85 4PZ 0.00000 0.00004 0.00000 0.00039 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00001 0.00004 -0.00011 0.00000 92 2S 0.00000 -0.00047 -0.00161 0.00226 0.00000 93 2PX -0.00033 0.00000 0.00000 0.00000 -0.00022 94 2PY 0.00000 0.00000 -0.00112 -0.00005 0.00000 95 2PZ 0.00000 -0.00099 -0.00180 0.00008 0.00000 96 3S 0.00000 0.00534 0.01584 -0.00671 0.00000 97 3PX 0.01230 0.00000 0.00000 0.00000 0.00949 98 3PY 0.00000 0.00005 0.03249 0.00374 0.00000 99 3PZ 0.00000 0.02862 0.04694 -0.00257 0.00000 100 4S 0.00000 -0.00365 -0.01355 -0.00551 0.00000 101 4PX 0.01810 0.00000 0.00000 0.00000 0.01511 102 4PY 0.00000 0.00107 0.02286 0.00552 0.00000 103 4PZ 0.00000 0.01997 0.02024 -0.00397 0.00000 104 5D 0 0.00000 0.00077 0.00025 -0.00003 0.00000 105 5D+1 0.00039 0.00000 0.00000 0.00000 0.00007 106 5D-1 0.00000 0.00001 0.00125 0.00002 0.00000 107 5D+2 0.00000 0.00002 0.00017 0.00000 0.00000 108 5D-2 0.00015 0.00000 0.00000 0.00000 0.00002 109 7 Br 1S 0.00075 0.00034 0.00000 -0.00037 -0.00062 110 2S 0.00258 -0.00028 0.00000 -0.00177 -0.00391 111 3PX 0.00789 0.01553 0.00000 -0.00101 -0.00038 112 3PY 0.01686 0.00862 0.00000 0.00074 -0.00146 113 3PZ 0.00000 0.00000 0.00195 0.00000 0.00000 114 4PX 0.01008 0.02717 0.00000 -0.00233 0.00076 115 4PY 0.02801 0.00932 0.00000 -0.00011 -0.00388 116 4PZ 0.00000 0.00000 0.00521 0.00000 0.00000 117 8 Br 1S 0.00075 0.00034 0.00000 -0.00037 -0.00062 118 2S 0.00258 -0.00028 0.00000 -0.00177 -0.00391 119 3PX 0.00789 0.01553 0.00000 -0.00101 -0.00038 120 3PY 0.01686 0.00862 0.00000 0.00074 -0.00146 121 3PZ 0.00000 0.00000 0.00195 0.00000 0.00000 122 4PX 0.01008 0.02717 0.00000 -0.00233 0.00076 123 4PY 0.02801 0.00932 0.00000 -0.00011 -0.00388 124 4PZ 0.00000 0.00000 0.00521 0.00000 0.00000 66 67 68 69 70 66 4PY 0.03490 67 4PZ 0.00000 0.01606 68 5D 0 0.00000 0.00000 0.02342 69 5D+1 0.00000 0.00000 0.00000 0.01147 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.01964 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00004 -0.00001 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00014 0.00003 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY -0.00110 0.00001 0.00000 0.00000 0.00000 81 3PZ 0.00021 0.00000 0.00000 0.00000 0.00000 82 4S 0.00011 -0.00015 0.00000 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PY -0.00234 -0.00011 0.00000 0.00000 -0.00001 85 4PZ 0.00046 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 -0.00010 0.00001 0.00000 0.00001 92 2S 0.00013 0.00211 -0.00034 0.00000 -0.00048 93 2PX 0.00000 0.00000 0.00000 -0.00017 0.00000 94 2PY -0.00019 -0.00006 -0.00048 0.00000 0.00000 95 2PZ -0.00007 0.00006 -0.00015 0.00000 -0.00079 96 3S -0.00090 -0.00542 0.00350 0.00000 0.00480 97 3PX 0.00000 0.00000 0.00000 0.00728 0.00000 98 3PY 0.00946 0.00285 0.01356 0.00000 -0.00024 99 3PZ 0.00336 -0.00143 0.00230 0.00000 0.01815 100 4S -0.00137 -0.00582 0.00054 0.00000 0.00109 101 4PX 0.00000 0.00000 0.00000 0.00815 0.00000 102 4PY 0.01595 0.00410 0.00791 0.00000 0.00049 103 4PZ 0.00439 0.00051 0.00000 0.00000 0.00584 104 5D 0 0.00006 0.00004 0.00000 0.00000 0.00041 105 5D+1 0.00000 0.00000 0.00000 0.00018 0.00000 106 5D-1 0.00006 0.00000 0.00039 0.00000 0.00014 107 5D+2 0.00003 0.00000 0.00009 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00009 0.00000 109 7 Br 1S -0.00150 0.00000 0.00019 0.00000 0.00000 110 2S -0.00814 0.00000 0.00101 0.00000 0.00000 111 3PX -0.00051 0.00000 0.00188 0.00000 0.00000 112 3PY -0.00011 0.00000 0.00232 0.00000 0.00000 113 3PZ 0.00000 0.00467 0.00000 0.00076 0.00095 114 4PX -0.00140 0.00000 0.00175 0.00000 0.00000 115 4PY 0.00104 0.00000 0.00225 0.00000 0.00000 116 4PZ 0.00000 0.01190 0.00000 0.00230 0.00253 117 8 Br 1S -0.00150 0.00000 0.00019 0.00000 0.00000 118 2S -0.00814 0.00000 0.00101 0.00000 0.00000 119 3PX -0.00051 0.00000 0.00188 0.00000 0.00000 120 3PY -0.00011 0.00000 0.00232 0.00000 0.00000 121 3PZ 0.00000 0.00467 0.00000 0.00076 0.00095 122 4PX -0.00140 0.00000 0.00175 0.00000 0.00000 123 4PY 0.00104 0.00000 0.00225 0.00000 0.00000 124 4PZ 0.00000 0.01190 0.00000 0.00230 0.00253 71 72 73 74 75 71 5D+2 0.00547 72 5D-2 0.00000 0.01708 73 5 Cl 1S 0.00000 0.00000 2.16356 74 2S 0.00000 0.00000 -0.16755 2.40730 75 2PX 0.00000 0.00000 0.00000 0.00000 2.11794 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00105 -0.16614 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 -0.10928 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.00271 -0.07786 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 -0.01626 84 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00006 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 96 3S 0.00025 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00251 0.00000 0.00000 0.00000 98 3PY 0.00035 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00174 0.00000 0.00000 0.00000 0.00000 100 4S 0.00001 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00266 0.00000 0.00000 0.00000 102 4PY 0.00084 0.00000 0.00000 0.00000 0.00000 103 4PZ 0.00079 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00010 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00005 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00001 0.00049 0.00000 0.00000 0.00000 110 2S 0.00003 0.00254 0.00000 0.00000 0.00000 111 3PX 0.00066 0.00515 0.00000 0.00000 0.00000 112 3PY 0.00063 0.00492 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00174 0.00494 0.00000 0.00000 0.00000 115 4PY 0.00129 0.00439 0.00000 0.00000 0.00001 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00001 0.00049 0.00000 0.00000 0.00000 118 2S 0.00003 0.00254 0.00000 0.00000 0.00000 119 3PX 0.00066 0.00515 0.00000 0.00000 0.00000 120 3PY 0.00063 0.00492 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00174 0.00494 0.00000 0.00000 0.00000 123 4PY 0.00129 0.00439 0.00000 0.00000 0.00001 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2PY 2.11295 77 2PZ 0.00000 2.10137 78 3S 0.00000 0.00000 1.15327 79 3PX 0.00000 0.00000 0.00000 1.00566 80 3PY -0.10505 0.00000 0.00000 0.00000 0.97420 81 3PZ 0.00000 -0.09464 0.00000 0.00000 0.00000 82 4S 0.00000 0.00000 0.40530 0.00000 0.00000 83 4PX 0.00000 0.00000 0.00000 0.33347 0.00000 84 4PY -0.01455 0.00000 0.00000 0.00000 0.29205 85 4PZ 0.00000 -0.01131 0.00000 0.00000 0.00000 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 -0.00007 -0.00009 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00001 0.00000 -0.00005 -0.00008 -0.00048 115 4PY 0.00001 0.00000 -0.00013 -0.00062 -0.00086 116 4PZ 0.00001 0.00000 -0.00010 -0.00010 -0.00048 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 -0.00007 -0.00009 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00001 0.00000 -0.00005 -0.00008 -0.00048 123 4PY 0.00001 0.00000 -0.00013 -0.00062 -0.00086 124 4PZ 0.00001 0.00000 -0.00010 -0.00010 -0.00048 81 82 83 84 85 81 3PZ 0.88663 82 4S 0.00000 0.24137 83 4PX 0.00000 0.00000 0.28573 84 4PY 0.00000 0.00000 0.00000 0.23127 85 4PZ 0.22309 0.00000 0.00000 0.00000 0.15186 86 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 -0.00003 -0.00002 -0.00001 110 2S -0.00001 0.00006 -0.00060 -0.00054 -0.00003 111 3PX 0.00000 0.00004 -0.00005 -0.00028 -0.00002 112 3PY 0.00000 -0.00002 -0.00031 -0.00039 -0.00020 113 3PZ 0.00000 -0.00013 -0.00009 -0.00034 -0.00004 114 4PX -0.00012 0.00030 -0.00020 -0.00182 -0.00005 115 4PY -0.00031 -0.00003 -0.00240 -0.00266 -0.00078 116 4PZ -0.00004 -0.00103 -0.00029 -0.00222 -0.00013 117 8 Br 1S 0.00000 0.00000 -0.00003 -0.00002 -0.00001 118 2S -0.00001 0.00006 -0.00060 -0.00054 -0.00003 119 3PX 0.00000 0.00004 -0.00005 -0.00028 -0.00002 120 3PY 0.00000 -0.00002 -0.00031 -0.00039 -0.00020 121 3PZ 0.00000 -0.00013 -0.00009 -0.00034 -0.00004 122 4PX -0.00012 0.00030 -0.00020 -0.00182 -0.00005 123 4PY -0.00031 -0.00003 -0.00240 -0.00266 -0.00078 124 4PZ -0.00004 -0.00103 -0.00029 -0.00222 -0.00013 86 87 88 89 90 86 5D 0 0.00164 87 5D+1 0.00000 0.00089 88 5D-1 0.00000 0.00000 0.00169 89 5D+2 0.00000 0.00000 0.00000 0.00034 90 5D-2 0.00000 0.00000 0.00000 0.00000 0.00032 91 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 92 93 94 95 91 6 Cl 1S 2.16356 92 2S -0.16755 2.40730 93 2PX 0.00000 0.00000 2.11794 94 2PY 0.00000 0.00000 0.00000 2.11294 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.10138 96 3S 0.00105 -0.16614 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.10928 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.10504 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09465 100 4S 0.00271 -0.07786 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.01626 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.01454 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01131 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 115 4PY 0.00000 0.00000 0.00001 0.00001 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 123 4PY 0.00000 0.00000 0.00001 0.00001 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 96 97 98 99 100 96 3S 1.15327 97 3PX 0.00000 1.00566 98 3PY 0.00000 0.00000 0.97414 99 3PZ 0.00000 0.00000 0.00000 0.88669 100 4S 0.40529 0.00000 0.00000 0.00000 0.24136 101 4PX 0.00000 0.33347 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.29201 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.22314 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00007 -0.00009 -0.00001 0.00006 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 112 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 113 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00013 114 4PX -0.00005 -0.00008 -0.00048 -0.00012 0.00030 115 4PY -0.00013 -0.00062 -0.00086 -0.00031 -0.00003 116 4PZ -0.00010 -0.00010 -0.00048 -0.00004 -0.00102 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 -0.00007 -0.00009 -0.00001 0.00006 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 120 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 121 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00013 122 4PX -0.00005 -0.00008 -0.00048 -0.00012 0.00030 123 4PY -0.00013 -0.00062 -0.00086 -0.00031 -0.00003 124 4PZ -0.00010 -0.00010 -0.00048 -0.00004 -0.00102 101 102 103 104 105 101 4PX 0.28573 102 4PY 0.00000 0.23121 103 4PZ 0.00000 0.00000 0.15192 104 5D 0 0.00000 0.00000 0.00000 0.00164 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00089 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00003 -0.00002 -0.00001 0.00000 0.00000 110 2S -0.00060 -0.00054 -0.00003 0.00000 0.00000 111 3PX -0.00005 -0.00028 -0.00002 0.00000 0.00000 112 3PY -0.00031 -0.00039 -0.00020 0.00000 0.00000 113 3PZ -0.00009 -0.00034 -0.00004 0.00000 0.00000 114 4PX -0.00020 -0.00182 -0.00005 0.00000 0.00000 115 4PY -0.00240 -0.00267 -0.00078 0.00000 0.00000 116 4PZ -0.00029 -0.00222 -0.00013 0.00000 0.00000 117 8 Br 1S -0.00003 -0.00002 -0.00001 0.00000 0.00000 118 2S -0.00060 -0.00054 -0.00003 0.00000 0.00000 119 3PX -0.00005 -0.00028 -0.00002 0.00000 0.00000 120 3PY -0.00031 -0.00039 -0.00020 0.00000 0.00000 121 3PZ -0.00009 -0.00034 -0.00004 0.00000 0.00000 122 4PX -0.00020 -0.00182 -0.00005 0.00000 0.00000 123 4PY -0.00240 -0.00267 -0.00078 0.00000 0.00000 124 4PZ -0.00029 -0.00222 -0.00013 0.00000 0.00000 106 107 108 109 110 106 5D-1 0.00169 107 5D+2 0.00000 0.00034 108 5D-2 0.00000 0.00000 0.00032 109 7 Br 1S 0.00000 0.00000 0.00000 0.16486 110 2S 0.00000 0.00000 0.00000 0.32085 1.20451 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 118 2S 0.00000 0.00000 0.00000 0.00001 0.00034 119 3PX 0.00000 0.00000 0.00000 0.00000 -0.00032 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 -0.00024 -0.00309 123 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 111 112 113 114 115 111 3PX 0.54046 112 3PY 0.00000 0.52834 113 3PZ 0.00000 0.00000 0.61863 114 4PX 0.30131 0.00000 0.00000 0.36594 115 4PY 0.00000 0.27934 0.00000 0.00000 0.32538 116 4PZ 0.00000 0.00000 0.37952 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 -0.00024 0.00000 118 2S -0.00032 0.00000 0.00000 -0.00309 0.00000 119 3PX -0.00010 0.00000 0.00000 -0.00562 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 -0.00017 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX -0.00562 0.00000 0.00000 -0.02489 0.00000 123 4PY 0.00000 -0.00017 0.00000 0.00000 -0.00105 124 4PZ 0.00000 0.00000 -0.00022 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.50568 117 8 Br 1S 0.00000 0.16486 118 2S 0.00000 0.32085 1.20451 119 3PX 0.00000 0.00000 0.00000 0.54046 120 3PY 0.00000 0.00000 0.00000 0.00000 0.52834 121 3PZ -0.00022 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.30131 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.27934 124 4PZ -0.00233 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.61863 122 4PX 0.00000 0.36594 123 4PY 0.00000 0.00000 0.32538 124 4PZ 0.37952 0.00000 0.00000 0.50568 Gross orbital populations: 1 1 1 Al 1S 1.99970 2 2S 1.99563 3 2PX 1.98723 4 2PY 1.98736 5 2PZ 1.98852 6 3S 0.83023 7 3PX 0.34424 8 3PY 0.42107 9 3PZ 0.51070 10 4S -0.02759 11 4PX 0.04674 12 4PY 0.05898 13 4PZ 0.03880 14 5D 0 0.09734 15 5D+1 0.04863 16 5D-1 0.08569 17 5D+2 0.02419 18 5D-2 0.07201 19 2 Cl 1S 1.99965 20 2S 1.99703 21 2PX 1.99164 22 2PY 1.99114 23 2PZ 1.99035 24 3S 1.40971 25 3PX 1.25936 26 3PY 1.22961 27 3PZ 1.15306 28 4S 0.52434 29 4PX 0.63696 30 4PY 0.55396 31 4PZ 0.43503 32 5D 0 0.00402 33 5D+1 0.00158 34 5D-1 0.00451 35 5D+2 0.00072 36 5D-2 0.00062 37 3 Cl 1S 1.99965 38 2S 1.99703 39 2PX 1.99164 40 2PY 1.99115 41 2PZ 1.99035 42 3S 1.40971 43 3PX 1.25936 44 3PY 1.22967 45 3PZ 1.15301 46 4S 0.52434 47 4PX 0.63696 48 4PY 0.55404 49 4PZ 0.43494 50 5D 0 0.00402 51 5D+1 0.00159 52 5D-1 0.00451 53 5D+2 0.00072 54 5D-2 0.00062 55 4 Al 1S 1.99970 56 2S 1.99563 57 2PX 1.98723 58 2PY 1.98736 59 2PZ 1.98852 60 3S 0.83023 61 3PX 0.34424 62 3PY 0.42107 63 3PZ 0.51070 64 4S -0.02759 65 4PX 0.04674 66 4PY 0.05898 67 4PZ 0.03880 68 5D 0 0.09734 69 5D+1 0.04863 70 5D-1 0.08569 71 5D+2 0.02419 72 5D-2 0.07201 73 5 Cl 1S 1.99965 74 2S 1.99703 75 2PX 1.99164 76 2PY 1.99115 77 2PZ 1.99035 78 3S 1.40971 79 3PX 1.25936 80 3PY 1.22967 81 3PZ 1.15301 82 4S 0.52434 83 4PX 0.63696 84 4PY 0.55404 85 4PZ 0.43494 86 5D 0 0.00402 87 5D+1 0.00159 88 5D-1 0.00451 89 5D+2 0.00072 90 5D-2 0.00062 91 6 Cl 1S 1.99965 92 2S 1.99703 93 2PX 1.99164 94 2PY 1.99114 95 2PZ 1.99035 96 3S 1.40971 97 3PX 1.25936 98 3PY 1.22961 99 3PZ 1.15306 100 4S 0.52434 101 4PX 0.63696 102 4PY 0.55396 103 4PZ 0.43503 104 5D 0 0.00402 105 5D+1 0.00158 106 5D-1 0.00451 107 5D+2 0.00072 108 5D-2 0.00062 109 7 Br 1S 0.48297 110 2S 1.48987 111 3PX 0.90874 112 3PY 0.88744 113 3PZ 1.01215 114 4PX 0.73987 115 4PY 0.69406 116 4PZ 0.90881 117 8 Br 1S 0.48297 118 2S 1.48987 119 3PX 0.90874 120 3PY 0.88744 121 3PZ 1.01215 122 4PX 0.73987 123 4PY 0.69406 124 4PZ 0.90881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303495 0.412330 -0.004220 -0.036927 0.412328 -0.004219 2 Cl 0.412330 16.828079 -0.000001 -0.004219 -0.017301 0.000047 3 Cl -0.004220 -0.000001 16.828087 0.412328 0.000048 -0.017301 4 Al -0.036927 -0.004219 0.412328 11.303495 -0.004220 0.412330 5 Cl 0.412328 -0.017301 0.000048 -0.004220 16.828087 -0.000001 6 Cl -0.004219 0.000047 -0.017301 0.412330 -0.000001 16.828079 7 Br 0.213348 -0.017818 -0.017821 0.213348 -0.017821 -0.017818 8 Br 0.213348 -0.017818 -0.017821 0.213348 -0.017821 -0.017818 7 8 1 Al 0.213348 0.213348 2 Cl -0.017818 -0.017818 3 Cl -0.017821 -0.017821 4 Al 0.213348 0.213348 5 Cl -0.017821 -0.017821 6 Cl -0.017818 -0.017818 7 Br 6.815830 -0.047328 8 Br -0.047328 6.815830 Mulliken charges: 1 1 Al 0.490517 2 Cl -0.183299 3 Cl -0.183298 4 Al 0.490517 5 Cl -0.183298 6 Cl -0.183299 7 Br -0.123920 8 Br -0.123920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490517 2 Cl -0.183299 3 Cl -0.183298 4 Al 0.490517 5 Cl -0.183298 6 Cl -0.183299 7 Br -0.123920 8 Br -0.123920 APT charges: 1 1 Al 1.848093 2 Cl -0.588056 3 Cl -0.588046 4 Al 1.848093 5 Cl -0.588046 6 Cl -0.588056 7 Br -0.671990 8 Br -0.671990 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848093 2 Cl -0.588056 3 Cl -0.588046 4 Al 1.848093 5 Cl -0.588046 6 Cl -0.588056 7 Br -0.671990 8 Br -0.671990 Electronic spatial extent (au): = 3338.5284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1857 YY= -115.7040 ZZ= -114.1684 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1670 YY= -4.3513 ZZ= -2.8157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0216 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0059 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0032 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.5460 YYYY= -2991.2151 ZZZZ= -1154.9898 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -580.3102 XXZZ= -317.4687 YYZZ= -710.1838 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500337921218D+02 E-N=-7.084742720990D+03 KE= 2.329846334901D+03 Symmetry A1 KE= 1.052668404794D+03 Symmetry A2 KE= 1.121264328228D+02 Symmetry B1 KE= 1.143786981080D+02 Symmetry B2 KE= 1.050672799176D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.537353 137.059472 2 (B2)--O -101.537347 137.060138 3 (A1)--O -101.537338 137.061561 4 (A1)--O -101.537336 137.061811 5 (A1)--O -56.159056 79.223571 6 (B2)--O -56.159051 79.224092 7 (B2)--O -9.471141 21.702458 8 (B2)--O -9.471121 21.704655 9 (A1)--O -9.471095 21.708254 10 (A1)--O -9.471092 21.708606 11 (A1)--O -7.230774 20.533613 12 (B2)--O -7.230772 20.533991 13 (B2)--O -7.230753 20.536782 14 (A1)--O -7.230752 20.537083 15 (A2)--O -7.226066 20.544122 16 (B1)--O -7.226061 20.545028 17 (B1)--O -7.226040 20.548586 18 (A2)--O -7.226036 20.549274 19 (B2)--O -7.225879 20.541851 20 (A1)--O -7.225860 20.545311 21 (A1)--O -7.225856 20.545741 22 (B2)--O -7.225849 20.546883 23 (A1)--O -4.248145 10.837577 24 (B2)--O -4.248142 10.838488 25 (B1)--O -2.802249 9.814948 26 (A2)--O -2.802248 9.815649 27 (B2)--O -2.801421 9.807236 28 (A1)--O -2.801419 9.807358 29 (B2)--O -2.799249 9.803325 30 (A1)--O -2.799240 9.804499 31 (A1)--O -0.854436 1.559627 32 (B2)--O -0.842014 2.989410 33 (A1)--O -0.831473 3.117404 34 (B2)--O -0.831347 3.119796 35 (A1)--O -0.830253 1.915337 36 (B1)--O -0.823595 0.484332 37 (B2)--O -0.493951 1.509529 38 (A1)--O -0.484510 1.326218 39 (A2)--O -0.430587 0.845242 40 (A1)--O -0.425750 1.626446 41 (A1)--O -0.418122 1.816313 42 (B2)--O -0.405595 2.324979 43 (B2)--O -0.403157 1.619479 44 (B1)--O -0.380519 1.064157 45 (B1)--O -0.370618 1.104149 46 (A1)--O -0.369163 1.419286 47 (A1)--O -0.358348 2.103422 48 (B1)--O -0.356614 1.789309 49 (B2)--O -0.354712 2.079867 50 (A2)--O -0.349424 2.258494 51 (A2)--O -0.346900 2.050436 52 (B2)--O -0.342395 2.333971 53 (B1)--O -0.337884 1.838840 54 (A1)--O -0.335000 2.075166 55 (A1)--V -0.068659 1.796143 56 (B2)--V -0.062455 2.029812 57 (B1)--V -0.030180 1.267139 58 (B2)--V 0.014730 1.223635 59 (A1)--V 0.016657 1.195621 60 (A2)--V 0.027579 1.407179 61 (A1)--V 0.029216 1.020291 62 (B2)--V 0.047151 1.171087 63 (A1)--V 0.089451 1.056977 64 (A2)--V 0.119720 0.917117 65 (B2)--V 0.135344 1.420085 66 (B1)--V 0.149509 1.063192 67 (A1)--V 0.162513 1.587434 68 (A1)--V 0.179300 1.404693 69 (B2)--V 0.181882 1.570909 70 (B2)--V 0.214363 1.032251 71 (A1)--V 0.320163 1.371031 72 (B2)--V 0.328393 1.617197 73 (A1)--V 0.329723 1.722270 74 (A1)--V 0.338003 1.750325 75 (B1)--V 0.340305 1.718007 76 (B2)--V 0.341158 1.699364 77 (A2)--V 0.347803 1.665475 78 (B2)--V 0.412479 1.499948 79 (A2)--V 0.431996 1.395467 80 (B1)--V 0.434282 1.593125 81 (B1)--V 0.435741 1.823185 82 (A1)--V 0.450813 1.562337 83 (A2)--V 0.455102 2.429730 84 (A1)--V 0.461252 2.318168 85 (B2)--V 0.484673 2.624904 86 (A1)--V 0.501276 2.452715 87 (B1)--V 0.506868 1.998367 88 (B2)--V 0.539334 1.920001 89 (A2)--V 0.551404 2.525407 90 (B1)--V 0.559914 1.820002 91 (A1)--V 0.573002 2.114346 92 (B2)--V 0.597064 2.680615 93 (A1)--V 0.605934 2.533032 94 (B2)--V 0.610694 2.892016 95 (A1)--V 0.618967 3.329257 96 (A2)--V 0.625655 1.476117 97 (B1)--V 0.628910 1.895589 98 (B2)--V 0.640049 2.655864 99 (A1)--V 0.674355 2.084496 100 (A1)--V 0.681354 2.773599 101 (B2)--V 0.684248 3.131749 102 (B2)--V 0.795707 2.267748 103 (A2)--V 0.849459 2.625239 104 (A1)--V 0.850022 2.628191 105 (B1)--V 0.850792 2.622901 106 (B2)--V 0.852196 2.628868 107 (A2)--V 0.853031 2.627888 108 (B1)--V 0.854044 2.627599 109 (A1)--V 0.855604 2.634160 110 (B2)--V 0.865357 2.635081 111 (A1)--V 0.893341 2.728965 112 (B2)--V 0.902779 2.790295 113 (B1)--V 0.917137 2.675264 114 (A2)--V 0.926729 2.686242 115 (A2)--V 0.949639 2.646654 116 (B1)--V 0.953816 2.639073 117 (A1)--V 0.989863 2.754169 118 (B2)--V 1.019839 2.723095 119 (A1)--V 1.204683 3.084694 120 (B2)--V 1.212615 3.096357 121 (B2)--V 1.271671 3.219611 122 (A1)--V 1.276966 3.210049 123 (B1)--V 19.056127 4.371953 124 (A1)--V 19.813185 4.448642 Total kinetic energy from orbitals= 2.329846334901D+03 Exact polarizability: 90.437 0.000 125.365 0.000 0.000 105.378 Approx polarizability: 133.309 0.000 155.096 0.000 0.000 148.815 ******************************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: bridge frequencies Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.58455 2 Al 1 S Cor( 2S) 1.99963 -4.78839 3 Al 1 S Val( 3S) 0.63826 -0.23637 4 Al 1 S Ryd( 4S) 0.00157 0.19029 5 Al 1 px Cor( 2p) 1.99994 -2.80050 6 Al 1 px Val( 3p) 0.32324 -0.05252 7 Al 1 px Ryd( 4p) 0.00532 0.18556 8 Al 1 py Cor( 2p) 1.99994 -2.79873 9 Al 1 py Val( 3p) 0.33048 -0.04496 10 Al 1 py Ryd( 4p) 0.00487 0.21853 11 Al 1 pz Cor( 2p) 1.99997 -2.79516 12 Al 1 pz Val( 3p) 0.33161 -0.03524 13 Al 1 pz Ryd( 4p) 0.00782 0.17622 14 Al 1 dxy Ryd( 3d) 0.01189 0.54362 15 Al 1 dxz Ryd( 3d) 0.00952 0.45207 16 Al 1 dyz Ryd( 3d) 0.01346 0.63595 17 Al 1 dx2y2 Ryd( 3d) 0.00410 0.44745 18 Al 1 dz2 Ryd( 3d) 0.01606 0.60641 19 Cl 2 S Cor( 1S) 2.00000 -100.78221 20 Cl 2 S Cor( 2S) 1.99977 -9.87002 21 Cl 2 S Val( 3S) 1.88502 -1.10054 22 Cl 2 S Ryd( 4S) 0.00043 0.65668 23 Cl 2 px Cor( 2p) 1.99999 -7.22227 24 Cl 2 px Val( 3p) 1.92216 -0.34249 25 Cl 2 px Ryd( 4p) 0.00044 0.50599 26 Cl 2 py Cor( 2p) 1.99997 -7.22321 27 Cl 2 py Val( 3p) 1.88007 -0.34985 28 Cl 2 py Ryd( 4p) 0.00057 0.55111 29 Cl 2 pz Cor( 2p) 1.99995 -7.22540 30 Cl 2 pz Val( 3p) 1.79020 -0.36882 31 Cl 2 pz Ryd( 4p) 0.00118 0.49526 32 Cl 2 dxy Ryd( 3d) 0.00044 0.85418 33 Cl 2 dxz Ryd( 3d) 0.00122 0.86384 34 Cl 2 dyz Ryd( 3d) 0.00320 0.94169 35 Cl 2 dx2y2 Ryd( 3d) 0.00054 0.86050 36 Cl 2 dz2 Ryd( 3d) 0.00289 0.92869 37 Cl 3 S Cor( 1S) 2.00000 -100.78220 38 Cl 3 S Cor( 2S) 1.99977 -9.87002 39 Cl 3 S Val( 3S) 1.88502 -1.10054 40 Cl 3 S Ryd( 4S) 0.00043 0.65670 41 Cl 3 px Cor( 2p) 1.99999 -7.22227 42 Cl 3 px Val( 3p) 1.92216 -0.34249 43 Cl 3 px Ryd( 4p) 0.00044 0.50600 44 Cl 3 py Cor( 2p) 1.99997 -7.22321 45 Cl 3 py Val( 3p) 1.88013 -0.34983 46 Cl 3 py Ryd( 4p) 0.00057 0.55111 47 Cl 3 pz Cor( 2p) 1.99995 -7.22540 48 Cl 3 pz Val( 3p) 1.79014 -0.36883 49 Cl 3 pz Ryd( 4p) 0.00118 0.49525 50 Cl 3 dxy Ryd( 3d) 0.00044 0.85418 51 Cl 3 dxz Ryd( 3d) 0.00122 0.86385 52 Cl 3 dyz Ryd( 3d) 0.00320 0.94162 53 Cl 3 dx2y2 Ryd( 3d) 0.00054 0.86048 54 Cl 3 dz2 Ryd( 3d) 0.00289 0.92878 55 Al 4 S Cor( 1S) 2.00000 -55.58455 56 Al 4 S Cor( 2S) 1.99963 -4.78839 57 Al 4 S Val( 3S) 0.63826 -0.23637 58 Al 4 S Ryd( 4S) 0.00157 0.19029 59 Al 4 px Cor( 2p) 1.99994 -2.80050 60 Al 4 px Val( 3p) 0.32324 -0.05252 61 Al 4 px Ryd( 4p) 0.00532 0.18556 62 Al 4 py Cor( 2p) 1.99994 -2.79873 63 Al 4 py Val( 3p) 0.33048 -0.04496 64 Al 4 py Ryd( 4p) 0.00487 0.21853 65 Al 4 pz Cor( 2p) 1.99997 -2.79516 66 Al 4 pz Val( 3p) 0.33161 -0.03524 67 Al 4 pz Ryd( 4p) 0.00782 0.17622 68 Al 4 dxy Ryd( 3d) 0.01189 0.54362 69 Al 4 dxz Ryd( 3d) 0.00952 0.45207 70 Al 4 dyz Ryd( 3d) 0.01346 0.63595 71 Al 4 dx2y2 Ryd( 3d) 0.00410 0.44745 72 Al 4 dz2 Ryd( 3d) 0.01606 0.60641 73 Cl 5 S Cor( 1S) 2.00000 -100.78220 74 Cl 5 S Cor( 2S) 1.99977 -9.87002 75 Cl 5 S Val( 3S) 1.88502 -1.10054 76 Cl 5 S Ryd( 4S) 0.00043 0.65670 77 Cl 5 px Cor( 2p) 1.99999 -7.22227 78 Cl 5 px Val( 3p) 1.92216 -0.34249 79 Cl 5 px Ryd( 4p) 0.00044 0.50600 80 Cl 5 py Cor( 2p) 1.99997 -7.22321 81 Cl 5 py Val( 3p) 1.88013 -0.34983 82 Cl 5 py Ryd( 4p) 0.00057 0.55111 83 Cl 5 pz Cor( 2p) 1.99995 -7.22540 84 Cl 5 pz Val( 3p) 1.79014 -0.36883 85 Cl 5 pz Ryd( 4p) 0.00118 0.49525 86 Cl 5 dxy Ryd( 3d) 0.00044 0.85418 87 Cl 5 dxz Ryd( 3d) 0.00122 0.86385 88 Cl 5 dyz Ryd( 3d) 0.00320 0.94162 89 Cl 5 dx2y2 Ryd( 3d) 0.00054 0.86048 90 Cl 5 dz2 Ryd( 3d) 0.00289 0.92878 91 Cl 6 S Cor( 1S) 2.00000 -100.78221 92 Cl 6 S Cor( 2S) 1.99977 -9.87002 93 Cl 6 S Val( 3S) 1.88502 -1.10054 94 Cl 6 S Ryd( 4S) 0.00043 0.65668 95 Cl 6 px Cor( 2p) 1.99999 -7.22227 96 Cl 6 px Val( 3p) 1.92216 -0.34249 97 Cl 6 px Ryd( 4p) 0.00044 0.50599 98 Cl 6 py Cor( 2p) 1.99997 -7.22321 99 Cl 6 py Val( 3p) 1.88007 -0.34985 100 Cl 6 py Ryd( 4p) 0.00057 0.55111 101 Cl 6 pz Cor( 2p) 1.99995 -7.22540 102 Cl 6 pz Val( 3p) 1.79020 -0.36882 103 Cl 6 pz Ryd( 4p) 0.00118 0.49526 104 Cl 6 dxy Ryd( 3d) 0.00044 0.85418 105 Cl 6 dxz Ryd( 3d) 0.00122 0.86384 106 Cl 6 dyz Ryd( 3d) 0.00320 0.94169 107 Cl 6 dx2y2 Ryd( 3d) 0.00054 0.86050 108 Cl 6 dz2 Ryd( 3d) 0.00289 0.92869 109 Br 7 S Val( 4S) 1.86913 -0.75353 110 Br 7 S Ryd( 5S) 0.00016 19.06342 111 Br 7 px Val( 4p) 1.79456 -0.37434 112 Br 7 px Ryd( 5p) 0.00024 0.60003 113 Br 7 py Val( 4p) 1.71280 -0.36803 114 Br 7 py Ryd( 5p) 0.00009 0.65746 115 Br 7 pz Val( 4p) 1.94912 -0.35543 116 Br 7 pz Ryd( 5p) 0.00014 0.54971 117 Br 8 S Val( 4S) 1.86913 -0.75353 118 Br 8 S Ryd( 5S) 0.00016 19.06342 119 Br 8 px Val( 4p) 1.79456 -0.37434 120 Br 8 px Ryd( 5p) 0.00024 0.60003 121 Br 8 py Val( 4p) 1.71280 -0.36803 122 Br 8 py Ryd( 5p) 0.00009 0.65746 123 Br 8 pz Val( 4p) 1.94912 -0.35543 124 Br 8 pz Ryd( 5p) 0.00014 0.54971 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.30234 9.99947 1.62359 0.07461 11.69766 Cl 2 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 3 -0.48805 9.99968 7.47745 0.01092 17.48805 Al 4 1.30234 9.99947 1.62359 0.07461 11.69766 Cl 5 -0.48805 9.99968 7.47745 0.01092 17.48805 Cl 6 -0.48805 9.99968 7.47745 0.01091 17.48805 Br 7 -0.32624 28.00000 7.32561 0.00063 35.32624 Br 8 -0.32624 28.00000 7.32561 0.00063 35.32624 ======================================================================= * Total * 0.00000 115.99767 47.80819 0.19414 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80819 ( 99.6004% of 48) Natural Minimal Basis 163.80586 ( 99.8816% of 164) Natural Rydberg Basis 0.19414 ( 0.1184% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Cl 2 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 3 [core]3S( 1.89)3p( 5.59)3d( 0.01) Al 4 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 7 [core]4S( 1.87)4p( 5.46) Br 8 [core]4S( 1.87)4p( 5.46) 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) 1.90 162.95515 1.04485 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99765 ( 99.996% of 60) Valence Lewis 46.95750 ( 97.828% of 48) ================== ============================ Total Lewis 162.95515 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86401 ( 0.527% of 164) Rydberg non-Lewis 0.18084 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04485 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97621) BD ( 1)Al 1 -Cl 2 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 0.4278 0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 -0.1190 -0.0178 0.1085 ( 82.79%) 0.9099*Cl 2 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 -0.4239 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 -0.0392 -0.0110 0.0323 2. (1.97621) BD ( 1)Al 1 -Cl 5 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 0.4276 0.0240 0.0000 0.6959 0.0417 0.0000 0.0000 0.1190 -0.0178 0.1086 ( 82.79%) 0.9099*Cl 5 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 -0.4236 0.0106 0.0000 -0.7247 0.0236 0.0000 0.0000 0.0391 -0.0110 0.0323 3. (1.96180) BD ( 1)Al 1 -Br 7 ( 14.40%) 0.3794*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 -0.0002 -0.6907 -0.0416 0.0002 -0.5429 -0.0107 0.0000 -0.0001 0.0000 0.1457 0.0000 0.0000 0.0033 -0.0975 ( 85.60%) 0.9252*Br 7 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.5592 0.0057 0.7071 -0.0017 0.0001 0.0000 4. (1.96180) BD ( 1)Al 1 -Br 8 ( 14.40%) 0.3794*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 -0.6907 -0.0416 -0.0002 0.5429 0.0107 0.0000 0.0001 0.0000 0.1457 0.0000 0.0000 -0.0033 0.0975 ( 85.60%) 0.9252*Br 8 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.5592 0.0057 -0.7071 0.0017 -0.0001 0.0000 5. (1.97621) BD ( 1)Cl 3 -Al 4 ( 82.79%) 0.9099*Cl 3 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5404 -0.0071 0.0000 0.0000 0.0000 0.0000 -0.4236 0.0106 0.0000 0.7247 -0.0236 0.0000 0.0000 0.0391 0.0110 -0.0323 ( 17.21%) 0.4148*Al 4 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 -0.5514 0.0176 0.0000 0.0000 0.0000 0.0000 0.4276 0.0240 0.0000 -0.6959 -0.0417 0.0000 0.0000 0.1190 0.0178 -0.1086 6. (1.97621) BD ( 1)Al 4 -Cl 6 ( 17.21%) 0.4148*Al 4 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.4278 -0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 0.1190 -0.0178 0.1085 ( 82.79%) 0.9099*Cl 6 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 0.4239 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0392 -0.0110 0.0323 7. (1.96180) BD ( 1)Al 4 -Br 7 ( 14.40%) 0.3794*Al 4 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 -0.0002 -0.6907 -0.0416 -0.0002 0.5429 0.0107 0.0000 -0.0001 0.0000 -0.1457 0.0000 0.0000 0.0033 -0.0975 ( 85.60%) 0.9252*Br 7 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.5592 0.0057 -0.7071 0.0017 0.0001 0.0000 8. (1.96180) BD ( 1)Al 4 -Br 8 ( 14.40%) 0.3794*Al 4 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 -0.6907 -0.0416 0.0002 -0.5429 -0.0107 0.0000 0.0001 0.0000 -0.1457 0.0000 0.0000 -0.0033 0.0975 ( 85.60%) 0.9252*Br 8 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.5592 0.0057 0.7071 -0.0017 -0.0001 0.0000 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 10. (1.99962) 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 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 12. (1.99994) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 13. (1.99997) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 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 15. (1.99977) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 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 16. (1.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 17. (1.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 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 18. (1.99995) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 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 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 20. (1.99977) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 22. (1.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99995) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 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 24. (2.00000) CR ( 1)Al 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 25. (1.99962) CR ( 2)Al 4 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 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 26. (1.99993) CR ( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 27. (1.99994) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 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 28. (1.99997) CR ( 5)Al 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 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 30. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 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 32. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99995) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 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 35. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 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 37. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99995) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98279) LP ( 1)Cl 2 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0000 0.0000 0.0000 0.0001 0.2366 -0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0106 0.0029 -0.0101 40. (1.93050) LP ( 2)Cl 2 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.0000 0.0000 0.0000 0.8734 0.0096 0.0000 0.4849 0.0051 0.0000 0.0000 0.0138 0.0126 0.0212 41. (1.92402) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 0.0248 0.0000 0.0000 0.0000 42. (1.98279) LP ( 1)Cl 3 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0000 0.0000 0.0000 -0.0001 -0.2365 0.0046 0.0002 0.4871 -0.0084 0.0000 0.0000 0.0106 0.0029 -0.0101 43. (1.93050) LP ( 2)Cl 3 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.0000 0.0000 0.0000 -0.8736 -0.0096 0.0000 -0.4845 -0.0051 0.0000 0.0000 0.0138 0.0126 0.0212 44. (1.92402) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 -0.0248 0.0000 0.0000 0.0000 45. (1.98279) LP ( 1)Cl 5 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0000 0.0000 0.0000 0.0001 0.2365 -0.0046 0.0002 0.4871 -0.0084 0.0000 0.0000 -0.0106 0.0029 -0.0101 46. (1.93050) LP ( 2)Cl 5 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.0000 0.0000 0.0000 0.8736 0.0096 0.0000 -0.4845 -0.0051 0.0000 0.0000 -0.0138 0.0126 0.0212 47. (1.92402) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 -0.0248 0.0000 0.0000 0.0000 48. (1.98279) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0000 0.0000 0.0000 -0.0001 -0.2366 0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 -0.0106 0.0029 -0.0101 49. (1.93050) LP ( 2)Cl 6 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.0000 0.0000 0.0000 -0.8734 -0.0096 0.0000 0.4849 0.0051 0.0000 0.0000 -0.0138 0.0126 0.0212 50. (1.92402) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.0248 0.0000 0.0000 0.0000 51. (1.97897) LP ( 1)Br 7 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 -0.6120 0.0008 0.0000 0.0000 -0.0001 0.0000 52. (1.94913) LP ( 2)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 1.0000 -0.0018 53. (1.97897) LP ( 1)Br 8 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 0.6120 -0.0008 0.0000 0.0000 -0.0001 0.0000 54. (1.94913) LP ( 2)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 -0.0018 55. (0.02351) RY*( 1)Al 1 s( 0.35%)p42.16( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0484 0.0000 0.0000 0.0000 0.0000 0.1985 -0.3316 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0002 -0.1682 -0.9049 56. (0.02117) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.68%)d 4.08( 80.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.2126 -0.3894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8962 0.0002 0.0000 0.0000 0.0000 57. (0.01920) RY*( 3)Al 1 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.1731 0.5412 0.0000 0.0000 0.8229 0.0001 0.0001 58. (0.00952) 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 -0.0002 1.0000 0.0000 0.0000 0.0000 59. (0.00410) RY*( 5)Al 1 s( 5.13%)p 8.06( 41.37%)d10.43( 53.50%) 0.0000 0.0000 0.0186 0.2258 0.0000 0.0000 0.0000 0.0000 0.0212 -0.6429 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.7217 0.1189 60. (0.00410) RY*( 6)Al 1 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0426 0.8388 0.0000 0.0000 -0.5428 -0.0002 -0.0002 61. (0.00324) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3929 0.0001 0.0000 0.0000 0.0000 62. (0.00204) RY*( 8)Al 1 s( 1.18%)p40.10( 47.14%)d43.97( 51.69%) 0.0000 0.0000 0.0108 0.1079 0.0000 0.0000 0.0000 0.0000 0.0664 0.6833 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.6298 -0.3467 63. (0.00101) RY*( 9)Al 1 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0000 0.0000 0.0000 0.0215 0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2314 0.0653 64. (0.00044) RY*( 1)Cl 2 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0000 0.0000 0.0000 0.0086 -0.3331 0.0000 -0.0032 0.3358 0.0000 0.0000 -0.3067 -0.0402 -0.0033 65. (0.00015) RY*( 2)Cl 2 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3020 0.1055 0.0000 0.0000 0.0000 66. (0.00015) RY*( 3)Cl 2 s( 1.03%)p67.13( 69.25%)d28.81( 29.72%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0000 0.0000 0.0000 0.0095 0.8034 0.0000 -0.0038 0.2168 0.0000 0.0000 -0.3271 -0.2339 -0.3681 67. (0.00012) RY*( 4)Cl 2 s( 0.10%)p99.99( 42.52%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0000 0.0000 0.0000 -0.0244 0.3302 0.0000 -0.0114 0.5617 0.0000 0.0000 0.3076 0.1893 0.6659 68. (0.00009) RY*( 5)Cl 2 s( 0.00%)p 1.00( 9.05%)d10.04( 90.95%) 69. (0.00005) RY*( 6)Cl 2 s( 2.04%)p18.04( 36.88%)d29.88( 61.08%) 70. (0.00001) RY*( 7)Cl 2 s( 28.21%)p 0.89( 25.19%)d 1.65( 46.60%) 71. (0.00001) RY*( 8)Cl 2 s( 0.58%)p 7.11( 4.13%)d99.99( 95.28%) 72. (0.00001) RY*( 9)Cl 2 s( 0.00%)p 1.00( 1.26%)d78.61( 98.74%) 73. (0.00044) RY*( 1)Cl 3 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0000 0.0000 0.0000 -0.0086 0.3329 0.0000 0.0032 -0.3360 0.0000 0.0000 -0.3066 -0.0400 -0.0030 74. (0.00015) RY*( 2)Cl 3 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3018 -0.1055 0.0000 0.0000 0.0000 75. (0.00015) RY*( 3)Cl 3 s( 1.03%)p67.09( 69.22%)d28.84( 29.75%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.8033 0.0000 0.0038 -0.2162 0.0000 0.0000 -0.3276 -0.2338 -0.3681 76. (0.00012) RY*( 4)Cl 3 s( 0.10%)p99.99( 42.55%)d99.99( 57.35%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0000 0.0000 0.0000 0.0244 -0.3308 0.0000 0.0114 -0.5616 0.0000 0.0000 0.3081 0.1891 0.6654 77. (0.00009) RY*( 5)Cl 3 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 78. (0.00005) RY*( 6)Cl 3 s( 2.04%)p18.04( 36.87%)d29.88( 61.08%) 79. (0.00001) RY*( 7)Cl 3 s( 28.22%)p 0.89( 25.20%)d 1.65( 46.58%) 80. (0.00001) RY*( 8)Cl 3 s( 0.58%)p 7.13( 4.12%)d99.99( 95.30%) 81. (0.00001) RY*( 9)Cl 3 s( 0.00%)p 1.00( 1.26%)d78.66( 98.74%) 82. (0.02351) RY*( 1)Al 4 s( 0.35%)p42.16( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0484 0.0000 0.0000 0.0000 0.0000 -0.1985 0.3316 0.0000 0.0001 -0.0002 0.0000 0.0000 -0.0002 -0.1682 -0.9049 83. (0.02117) RY*( 2)Al 4 s( 0.00%)p 1.00( 19.68%)d 4.08( 80.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2126 0.3894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8962 -0.0002 0.0000 0.0000 0.0000 84. (0.01920) RY*( 3)Al 4 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 0.1731 -0.5412 0.0000 0.0000 0.8229 -0.0001 -0.0001 85. (0.00952) RY*( 4)Al 4 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 0.0002 1.0000 0.0000 0.0000 0.0000 86. (0.00410) RY*( 5)Al 4 s( 5.13%)p 8.06( 41.37%)d10.43( 53.50%) 0.0000 0.0000 0.0186 0.2258 0.0000 0.0000 0.0000 0.0000 -0.0212 0.6429 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.7217 0.1189 87. (0.00410) RY*( 6)Al 4 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0426 0.8388 0.0000 0.0000 0.5428 -0.0002 -0.0002 88. (0.00324) RY*( 7)Al 4 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3929 0.0001 0.0000 0.0000 0.0000 89. (0.00204) RY*( 8)Al 4 s( 1.18%)p40.10( 47.14%)d43.97( 51.69%) 0.0000 0.0000 0.0108 0.1079 0.0000 0.0000 0.0000 0.0000 -0.0664 -0.6833 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.6298 -0.3467 90. (0.00101) RY*( 9)Al 4 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0000 0.0000 0.0000 -0.0215 -0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2314 0.0653 91. (0.00044) RY*( 1)Cl 5 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0000 0.0000 0.0000 0.0086 -0.3329 0.0000 0.0032 -0.3360 0.0000 0.0000 0.3066 -0.0400 -0.0030 92. (0.00015) RY*( 2)Cl 5 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3018 -0.1055 0.0000 0.0000 0.0000 93. (0.00015) RY*( 3)Cl 5 s( 1.03%)p67.09( 69.22%)d28.84( 29.75%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0000 0.0000 0.0000 0.0095 0.8033 0.0000 0.0038 -0.2162 0.0000 0.0000 0.3276 -0.2338 -0.3681 94. (0.00012) RY*( 4)Cl 5 s( 0.10%)p99.99( 42.55%)d99.99( 57.35%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0000 0.0000 0.0000 -0.0244 0.3308 0.0000 0.0114 -0.5616 0.0000 0.0000 -0.3081 0.1891 0.6654 95. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 96. (0.00005) RY*( 6)Cl 5 s( 2.04%)p18.04( 36.87%)d29.88( 61.08%) 97. (0.00001) RY*( 7)Cl 5 s( 28.22%)p 0.89( 25.20%)d 1.65( 46.58%) 98. (0.00001) RY*( 8)Cl 5 s( 0.58%)p 7.13( 4.12%)d99.99( 95.30%) 99. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 1.26%)d78.66( 98.74%) 100. (0.00044) RY*( 1)Cl 6 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0000 0.0000 0.0000 -0.0086 0.3331 0.0000 -0.0032 0.3358 0.0000 0.0000 0.3067 -0.0402 -0.0033 101. (0.00015) RY*( 2)Cl 6 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3020 0.1055 0.0000 0.0000 0.0000 102. (0.00015) RY*( 3)Cl 6 s( 1.03%)p67.13( 69.25%)d28.81( 29.72%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.8034 0.0000 -0.0038 0.2168 0.0000 0.0000 0.3271 -0.2339 -0.3681 103. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.52%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0000 0.0000 0.0000 0.0244 -0.3302 0.0000 -0.0114 0.5617 0.0000 0.0000 -0.3076 0.1893 0.6659 104. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.05%)d10.04( 90.95%) 105. (0.00005) RY*( 6)Cl 6 s( 2.04%)p18.04( 36.88%)d29.88( 61.08%) 106. (0.00001) RY*( 7)Cl 6 s( 28.21%)p 0.89( 25.19%)d 1.65( 46.60%) 107. (0.00001) RY*( 8)Cl 6 s( 0.58%)p 7.11( 4.13%)d99.99( 95.28%) 108. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 1.26%)d78.61( 98.74%) 109. (0.00026) RY*( 1)Br 7 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 -0.0016 0.8008 0.0000 0.0000 0.0000 0.0003 110. (0.00013) RY*( 2)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 -0.0018 -1.0000 111. (0.00008) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00000) RY*( 4)Br 7 s( 64.13%)p 0.56( 35.87%) 113. (0.00026) RY*( 1)Br 8 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0016 -0.8008 0.0000 0.0000 0.0000 0.0003 114. (0.00013) RY*( 2)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 -0.0018 -1.0000 115. (0.00008) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00000) RY*( 4)Br 8 s( 64.13%)p 0.56( 35.87%) 117. (0.08077) BD*( 1)Al 1 -Cl 2 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 0.4278 0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 -0.1190 -0.0178 0.1085 ( 17.21%) -0.4148*Cl 2 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 -0.4239 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 -0.0392 -0.0110 0.0323 118. (0.08078) BD*( 1)Al 1 -Cl 5 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 0.4276 0.0240 0.0000 0.6959 0.0417 0.0000 0.0000 0.1190 -0.0178 0.1086 ( 17.21%) -0.4148*Cl 5 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 -0.4236 0.0106 0.0000 -0.7247 0.0236 0.0000 0.0000 0.0391 -0.0110 0.0323 119. (0.13523) BD*( 1)Al 1 -Br 7 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 -0.0002 -0.6907 -0.0416 0.0002 -0.5429 -0.0107 0.0000 -0.0001 0.0000 0.1457 0.0000 0.0000 0.0033 -0.0975 ( 14.40%) -0.3794*Br 7 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.5592 0.0057 0.7071 -0.0017 0.0001 0.0000 120. (0.13523) BD*( 1)Al 1 -Br 8 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 -0.6907 -0.0416 -0.0002 0.5429 0.0107 0.0000 0.0001 0.0000 0.1457 0.0000 0.0000 -0.0033 0.0975 ( 14.40%) -0.3794*Br 8 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.5592 0.0057 -0.7071 0.0017 -0.0001 0.0000 121. (0.08078) BD*( 1)Cl 3 -Al 4 ( 17.21%) 0.4148*Cl 3 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 0.4236 -0.0106 0.0000 -0.7247 0.0236 0.0000 0.0000 -0.0391 -0.0110 0.0323 ( 82.79%) -0.9099*Al 4 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.4276 -0.0240 0.0000 0.6959 0.0417 0.0000 0.0000 -0.1190 -0.0178 0.1086 122. (0.08077) BD*( 1)Al 4 -Cl 6 ( 82.79%) 0.9099*Al 4 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.4278 -0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 0.1190 -0.0178 0.1085 ( 17.21%) -0.4148*Cl 6 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 0.4239 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0392 -0.0110 0.0323 123. (0.13523) BD*( 1)Al 4 -Br 7 ( 85.60%) 0.9252*Al 4 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 -0.0002 -0.6907 -0.0416 -0.0002 0.5429 0.0107 0.0000 -0.0001 0.0000 -0.1457 0.0000 0.0000 0.0033 -0.0975 ( 14.40%) -0.3794*Br 7 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.5592 0.0057 -0.7071 0.0017 0.0001 0.0000 124. (0.13523) BD*( 1)Al 4 -Br 8 ( 85.60%) 0.9252*Al 4 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 -0.6907 -0.0416 0.0002 -0.5429 -0.0107 0.0000 0.0001 0.0000 -0.1457 0.0000 0.0000 -0.0033 0.0975 ( 14.40%) -0.3794*Br 8 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.5592 0.0057 0.7071 -0.0017 -0.0001 0.0000 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 2 150.9 90.0 148.5 90.0 2.4 30.5 270.0 1.4 2. BD ( 1)Al 1 -Cl 5 29.1 90.0 31.5 90.0 2.4 149.5 270.0 1.4 3. BD ( 1)Al 1 -Br 7 90.0 224.1 90.0 217.1 7.1 90.0 51.3 7.2 4. BD ( 1)Al 1 -Br 8 90.0 315.9 90.0 322.9 7.1 90.0 128.7 7.2 5. BD ( 1)Cl 3 -Al 4 150.9 90.0 149.5 90.0 1.4 31.5 270.0 2.4 6. BD ( 1)Al 4 -Cl 6 150.9 270.0 148.5 270.0 2.4 30.5 90.0 1.4 7. BD ( 1)Al 4 -Br 7 90.0 135.9 90.0 142.9 7.1 90.0 308.7 7.2 8. BD ( 1)Al 4 -Br 8 90.0 44.1 90.0 37.1 7.1 90.0 231.3 7.2 39. LP ( 1)Cl 2 -- -- 154.1 90.0 -- -- -- -- 40. LP ( 2)Cl 2 -- -- 61.0 90.0 -- -- -- -- 41. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 42. LP ( 1)Cl 3 -- -- 25.8 270.0 -- -- -- -- 43. LP ( 2)Cl 3 -- -- 119.0 270.0 -- -- -- -- 44. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 25.8 90.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 119.0 90.0 -- -- -- -- 47. LP ( 3)Cl 5 -- -- 90.0 0.0 -- -- -- -- 48. LP ( 1)Cl 6 -- -- 154.1 270.0 -- -- -- -- 49. LP ( 2)Cl 6 -- -- 61.0 270.0 -- -- -- -- 50. LP ( 3)Cl 6 -- -- 90.0 0.0 -- -- -- -- 51. LP ( 1)Br 7 -- -- 90.0 180.0 -- -- -- -- 52. LP ( 2)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 1)Br 8 -- -- 90.0 0.0 -- -- -- -- 54. LP ( 2)Br 8 -- -- 0.0 0.0 -- -- -- -- 119. BD*( 1)Al 1 -Br 7 90.0 224.1 90.0 217.1 7.1 90.0 51.3 7.2 120. BD*( 1)Al 1 -Br 8 90.0 315.9 90.0 322.9 7.1 90.0 128.7 7.2 123. BD*( 1)Al 4 -Br 7 90.0 135.9 90.0 142.9 7.1 90.0 308.7 7.2 124. BD*( 1)Al 4 -Br 8 90.0 44.1 90.0 37.1 7.1 90.0 231.3 7.2 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 2 / 57. RY*( 3)Al 1 0.90 1.22 0.030 1. BD ( 1)Al 1 -Cl 2 /118. BD*( 1)Al 1 -Cl 5 0.85 0.83 0.024 1. BD ( 1)Al 1 -Cl 2 /119. BD*( 1)Al 1 -Br 7 1.77 0.73 0.033 1. BD ( 1)Al 1 -Cl 2 /120. BD*( 1)Al 1 -Br 8 1.77 0.73 0.033 2. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.90 1.22 0.030 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 2 0.85 0.83 0.024 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Br 7 1.77 0.73 0.033 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 8 1.77 0.73 0.033 3. BD ( 1)Al 1 -Br 7 / 86. RY*( 5)Al 4 0.56 0.85 0.020 3. BD ( 1)Al 1 -Br 7 /117. BD*( 1)Al 1 -Cl 2 1.84 0.64 0.031 3. BD ( 1)Al 1 -Br 7 /118. BD*( 1)Al 1 -Cl 5 1.84 0.64 0.031 3. BD ( 1)Al 1 -Br 7 /120. BD*( 1)Al 1 -Br 8 3.08 0.54 0.037 3. BD ( 1)Al 1 -Br 7 /121. BD*( 1)Cl 3 -Al 4 0.52 0.64 0.016 3. BD ( 1)Al 1 -Br 7 /122. BD*( 1)Al 4 -Cl 6 0.52 0.64 0.016 3. BD ( 1)Al 1 -Br 7 /123. BD*( 1)Al 4 -Br 7 0.63 0.54 0.017 3. BD ( 1)Al 1 -Br 7 /124. BD*( 1)Al 4 -Br 8 2.10 0.54 0.031 4. BD ( 1)Al 1 -Br 8 / 86. RY*( 5)Al 4 0.56 0.85 0.020 4. BD ( 1)Al 1 -Br 8 /117. BD*( 1)Al 1 -Cl 2 1.84 0.64 0.031 4. BD ( 1)Al 1 -Br 8 /118. BD*( 1)Al 1 -Cl 5 1.84 0.64 0.031 4. BD ( 1)Al 1 -Br 8 /119. BD*( 1)Al 1 -Br 7 3.08 0.54 0.037 4. BD ( 1)Al 1 -Br 8 /121. BD*( 1)Cl 3 -Al 4 0.52 0.64 0.016 4. BD ( 1)Al 1 -Br 8 /122. BD*( 1)Al 4 -Cl 6 0.52 0.64 0.016 4. BD ( 1)Al 1 -Br 8 /123. BD*( 1)Al 4 -Br 7 2.10 0.54 0.031 4. BD ( 1)Al 1 -Br 8 /124. BD*( 1)Al 4 -Br 8 0.63 0.54 0.017 5. BD ( 1)Cl 3 -Al 4 / 84. RY*( 3)Al 4 0.90 1.22 0.030 5. BD ( 1)Cl 3 -Al 4 /122. BD*( 1)Al 4 -Cl 6 0.85 0.83 0.024 5. BD ( 1)Cl 3 -Al 4 /123. BD*( 1)Al 4 -Br 7 1.77 0.73 0.033 5. BD ( 1)Cl 3 -Al 4 /124. BD*( 1)Al 4 -Br 8 1.77 0.73 0.033 6. BD ( 1)Al 4 -Cl 6 / 84. RY*( 3)Al 4 0.90 1.22 0.030 6. BD ( 1)Al 4 -Cl 6 /121. BD*( 1)Cl 3 -Al 4 0.85 0.83 0.024 6. BD ( 1)Al 4 -Cl 6 /123. BD*( 1)Al 4 -Br 7 1.77 0.73 0.033 6. BD ( 1)Al 4 -Cl 6 /124. BD*( 1)Al 4 -Br 8 1.77 0.73 0.033 7. BD ( 1)Al 4 -Br 7 / 59. RY*( 5)Al 1 0.56 0.85 0.020 7. BD ( 1)Al 4 -Br 7 /117. BD*( 1)Al 1 -Cl 2 0.52 0.64 0.016 7. BD ( 1)Al 4 -Br 7 /118. BD*( 1)Al 1 -Cl 5 0.52 0.64 0.016 7. BD ( 1)Al 4 -Br 7 /119. BD*( 1)Al 1 -Br 7 0.63 0.54 0.017 7. BD ( 1)Al 4 -Br 7 /120. BD*( 1)Al 1 -Br 8 2.10 0.54 0.031 7. BD ( 1)Al 4 -Br 7 /121. BD*( 1)Cl 3 -Al 4 1.84 0.64 0.031 7. BD ( 1)Al 4 -Br 7 /122. BD*( 1)Al 4 -Cl 6 1.84 0.64 0.031 7. BD ( 1)Al 4 -Br 7 /124. BD*( 1)Al 4 -Br 8 3.08 0.54 0.037 8. BD ( 1)Al 4 -Br 8 / 59. RY*( 5)Al 1 0.56 0.85 0.020 8. BD ( 1)Al 4 -Br 8 /117. BD*( 1)Al 1 -Cl 2 0.52 0.64 0.016 8. BD ( 1)Al 4 -Br 8 /118. BD*( 1)Al 1 -Cl 5 0.52 0.64 0.016 8. BD ( 1)Al 4 -Br 8 /119. BD*( 1)Al 1 -Br 7 2.10 0.54 0.031 8. BD ( 1)Al 4 -Br 8 /120. BD*( 1)Al 1 -Br 8 0.63 0.54 0.017 8. BD ( 1)Al 4 -Br 8 /121. BD*( 1)Cl 3 -Al 4 1.84 0.64 0.031 8. BD ( 1)Al 4 -Br 8 /122. BD*( 1)Al 4 -Cl 6 1.84 0.64 0.031 8. BD ( 1)Al 4 -Br 8 /123. BD*( 1)Al 4 -Br 7 3.08 0.54 0.037 10. CR ( 2)Al 1 /123. BD*( 1)Al 4 -Br 7 0.60 4.79 0.049 10. CR ( 2)Al 1 /124. BD*( 1)Al 4 -Br 8 0.60 4.79 0.049 15. CR ( 2)Cl 2 / 55. RY*( 1)Al 1 0.62 10.40 0.072 15. CR ( 2)Cl 2 / 57. RY*( 3)Al 1 1.78 10.36 0.122 15. CR ( 2)Cl 2 / 60. RY*( 6)Al 1 0.56 10.14 0.067 20. CR ( 2)Cl 3 / 82. RY*( 1)Al 4 0.62 10.40 0.072 20. CR ( 2)Cl 3 / 84. RY*( 3)Al 4 1.78 10.36 0.122 20. CR ( 2)Cl 3 / 87. RY*( 6)Al 4 0.56 10.14 0.067 25. CR ( 2)Al 4 /119. BD*( 1)Al 1 -Br 7 0.60 4.79 0.049 25. CR ( 2)Al 4 /120. BD*( 1)Al 1 -Br 8 0.60 4.79 0.049 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.62 10.40 0.072 30. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 1.78 10.36 0.122 30. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.56 10.14 0.067 35. CR ( 2)Cl 6 / 82. RY*( 1)Al 4 0.62 10.40 0.072 35. CR ( 2)Cl 6 / 84. RY*( 3)Al 4 1.78 10.36 0.122 35. CR ( 2)Cl 6 / 87. RY*( 6)Al 4 0.56 10.14 0.067 39. LP ( 1)Cl 2 / 55. RY*( 1)Al 1 0.76 1.42 0.029 39. LP ( 1)Cl 2 / 57. RY*( 3)Al 1 2.04 1.38 0.047 39. LP ( 1)Cl 2 / 59. RY*( 5)Al 1 0.50 1.21 0.022 39. LP ( 1)Cl 2 / 60. RY*( 6)Al 1 0.91 1.16 0.029 39. LP ( 1)Cl 2 /118. BD*( 1)Al 1 -Cl 5 1.10 0.99 0.030 40. LP ( 2)Cl 2 / 55. RY*( 1)Al 1 2.55 0.87 0.043 40. LP ( 2)Cl 2 / 57. RY*( 3)Al 1 0.51 0.83 0.019 40. LP ( 2)Cl 2 /118. BD*( 1)Al 1 -Cl 5 6.26 0.45 0.047 40. LP ( 2)Cl 2 /119. BD*( 1)Al 1 -Br 7 3.30 0.34 0.031 40. LP ( 2)Cl 2 /120. BD*( 1)Al 1 -Br 8 3.30 0.34 0.031 41. LP ( 3)Cl 2 / 56. RY*( 2)Al 1 1.92 0.84 0.036 41. LP ( 3)Cl 2 / 58. RY*( 4)Al 1 2.02 0.79 0.036 41. LP ( 3)Cl 2 /119. BD*( 1)Al 1 -Br 7 6.71 0.34 0.044 41. LP ( 3)Cl 2 /120. BD*( 1)Al 1 -Br 8 6.71 0.34 0.044 42. LP ( 1)Cl 3 / 82. RY*( 1)Al 4 0.76 1.42 0.029 42. LP ( 1)Cl 3 / 84. RY*( 3)Al 4 2.04 1.38 0.047 42. LP ( 1)Cl 3 / 86. RY*( 5)Al 4 0.50 1.21 0.022 42. LP ( 1)Cl 3 / 87. RY*( 6)Al 4 0.91 1.16 0.029 42. LP ( 1)Cl 3 /122. BD*( 1)Al 4 -Cl 6 1.10 0.99 0.030 43. LP ( 2)Cl 3 / 82. RY*( 1)Al 4 2.55 0.87 0.043 43. LP ( 2)Cl 3 / 84. RY*( 3)Al 4 0.51 0.83 0.019 43. LP ( 2)Cl 3 /122. BD*( 1)Al 4 -Cl 6 6.26 0.45 0.047 43. LP ( 2)Cl 3 /123. BD*( 1)Al 4 -Br 7 3.30 0.34 0.031 43. LP ( 2)Cl 3 /124. BD*( 1)Al 4 -Br 8 3.30 0.34 0.031 44. LP ( 3)Cl 3 / 83. RY*( 2)Al 4 1.92 0.84 0.036 44. LP ( 3)Cl 3 / 85. RY*( 4)Al 4 2.02 0.79 0.036 44. LP ( 3)Cl 3 /123. BD*( 1)Al 4 -Br 7 6.71 0.34 0.044 44. LP ( 3)Cl 3 /124. BD*( 1)Al 4 -Br 8 6.71 0.34 0.044 45. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.76 1.42 0.029 45. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.04 1.38 0.047 45. LP ( 1)Cl 5 / 59. RY*( 5)Al 1 0.50 1.21 0.022 45. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.91 1.16 0.029 45. LP ( 1)Cl 5 /117. BD*( 1)Al 1 -Cl 2 1.10 0.99 0.030 46. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.55 0.87 0.043 46. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.51 0.83 0.019 46. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 2 6.26 0.45 0.047 46. LP ( 2)Cl 5 /119. BD*( 1)Al 1 -Br 7 3.30 0.34 0.031 46. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 8 3.30 0.34 0.031 47. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.92 0.84 0.036 47. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 2.02 0.79 0.036 47. LP ( 3)Cl 5 /119. BD*( 1)Al 1 -Br 7 6.71 0.34 0.044 47. LP ( 3)Cl 5 /120. BD*( 1)Al 1 -Br 8 6.71 0.34 0.044 48. LP ( 1)Cl 6 / 82. RY*( 1)Al 4 0.76 1.42 0.029 48. LP ( 1)Cl 6 / 84. RY*( 3)Al 4 2.04 1.38 0.047 48. LP ( 1)Cl 6 / 86. RY*( 5)Al 4 0.50 1.21 0.022 48. LP ( 1)Cl 6 / 87. RY*( 6)Al 4 0.91 1.16 0.029 48. LP ( 1)Cl 6 /121. BD*( 1)Cl 3 -Al 4 1.10 0.99 0.030 49. LP ( 2)Cl 6 / 82. RY*( 1)Al 4 2.55 0.87 0.043 49. LP ( 2)Cl 6 / 84. RY*( 3)Al 4 0.51 0.83 0.019 49. LP ( 2)Cl 6 /121. BD*( 1)Cl 3 -Al 4 6.26 0.45 0.047 49. LP ( 2)Cl 6 /123. BD*( 1)Al 4 -Br 7 3.30 0.34 0.031 49. LP ( 2)Cl 6 /124. BD*( 1)Al 4 -Br 8 3.30 0.34 0.031 50. LP ( 3)Cl 6 / 83. RY*( 2)Al 4 1.92 0.84 0.036 50. LP ( 3)Cl 6 / 85. RY*( 4)Al 4 2.02 0.79 0.036 50. LP ( 3)Cl 6 /123. BD*( 1)Al 4 -Br 7 6.71 0.34 0.044 50. LP ( 3)Cl 6 /124. BD*( 1)Al 4 -Br 8 6.71 0.34 0.044 51. LP ( 1)Br 7 / 56. RY*( 2)Al 1 1.31 1.10 0.034 51. LP ( 1)Br 7 / 83. RY*( 2)Al 4 1.31 1.10 0.034 51. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.93 8.96 0.082 51. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.94 11.90 0.095 52. LP ( 2)Br 7 /117. BD*( 1)Al 1 -Cl 2 2.66 0.46 0.031 52. LP ( 2)Br 7 /118. BD*( 1)Al 1 -Cl 5 2.66 0.46 0.031 52. LP ( 2)Br 7 /121. BD*( 1)Cl 3 -Al 4 2.66 0.46 0.031 52. LP ( 2)Br 7 /122. BD*( 1)Al 4 -Cl 6 2.66 0.46 0.031 53. LP ( 1)Br 8 / 56. RY*( 2)Al 1 1.31 1.10 0.034 53. LP ( 1)Br 8 / 83. RY*( 2)Al 4 1.31 1.10 0.034 53. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.93 8.96 0.082 53. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.94 11.90 0.095 54. LP ( 2)Br 8 /117. BD*( 1)Al 1 -Cl 2 2.66 0.46 0.031 54. LP ( 2)Br 8 /118. BD*( 1)Al 1 -Cl 5 2.66 0.46 0.031 54. LP ( 2)Br 8 /121. BD*( 1)Cl 3 -Al 4 2.66 0.46 0.031 54. LP ( 2)Br 8 /122. BD*( 1)Al 4 -Cl 6 2.66 0.46 0.031 119. BD*( 1)Al 1 -Br 7 / 56. RY*( 2)Al 1 0.87 0.50 0.066 119. BD*( 1)Al 1 -Br 7 /109. RY*( 1)Br 7 0.89 8.36 0.295 119. BD*( 1)Al 1 -Br 7 /112. RY*( 4)Br 7 0.72 11.30 0.310 119. BD*( 1)Al 1 -Br 7 /117. BD*( 1)Al 1 -Cl 2 1.88 0.10 0.038 119. BD*( 1)Al 1 -Br 7 /118. BD*( 1)Al 1 -Cl 5 1.88 0.10 0.038 120. BD*( 1)Al 1 -Br 8 / 56. RY*( 2)Al 1 0.87 0.50 0.066 120. BD*( 1)Al 1 -Br 8 /113. RY*( 1)Br 8 0.89 8.36 0.295 120. BD*( 1)Al 1 -Br 8 /116. RY*( 4)Br 8 0.72 11.30 0.310 120. BD*( 1)Al 1 -Br 8 /117. BD*( 1)Al 1 -Cl 2 1.88 0.10 0.038 120. BD*( 1)Al 1 -Br 8 /118. BD*( 1)Al 1 -Cl 5 1.88 0.10 0.038 123. BD*( 1)Al 4 -Br 7 / 83. RY*( 2)Al 4 0.87 0.50 0.066 123. BD*( 1)Al 4 -Br 7 /109. RY*( 1)Br 7 0.89 8.36 0.295 123. BD*( 1)Al 4 -Br 7 /112. RY*( 4)Br 7 0.72 11.30 0.310 123. BD*( 1)Al 4 -Br 7 /121. BD*( 1)Cl 3 -Al 4 1.88 0.10 0.038 123. BD*( 1)Al 4 -Br 7 /122. BD*( 1)Al 4 -Cl 6 1.88 0.10 0.038 124. BD*( 1)Al 4 -Br 8 / 83. RY*( 2)Al 4 0.87 0.50 0.066 124. BD*( 1)Al 4 -Br 8 /113. RY*( 1)Br 8 0.89 8.36 0.295 124. BD*( 1)Al 4 -Br 8 /116. RY*( 4)Br 8 0.72 11.30 0.310 124. BD*( 1)Al 4 -Br 8 /121. BD*( 1)Cl 3 -Al 4 1.88 0.10 0.038 124. BD*( 1)Al 4 -Br 8 /122. BD*( 1)Al 4 -Cl 6 1.88 0.10 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 2 1.97621 -0.73019 119(g),120(g),57(g),118(g) 2. BD ( 1)Al 1 -Cl 5 1.97621 -0.73019 119(g),120(g),57(g),117(g) 3. BD ( 1)Al 1 -Br 7 1.96180 -0.53354 120(g),124(v),117(g),118(g) 123(g),86(v),122(v),121(v) 4. BD ( 1)Al 1 -Br 8 1.96180 -0.53354 119(g),123(v),117(g),118(g) 124(g),86(v),122(v),121(v) 5. BD ( 1)Cl 3 -Al 4 1.97621 -0.73019 123(g),124(g),84(g),122(g) 6. BD ( 1)Al 4 -Cl 6 1.97621 -0.73019 123(g),124(g),84(g),121(g) 7. BD ( 1)Al 4 -Br 7 1.96180 -0.53354 124(g),120(v),121(g),122(g) 119(g),59(v),117(v),118(v) 8. BD ( 1)Al 4 -Br 8 1.96180 -0.53354 123(g),119(v),121(g),122(g) 120(g),59(v),117(v),118(v) 9. CR ( 1)Al 1 2.00000 -55.58455 10. CR ( 2)Al 1 1.99962 -4.78866 123(v),124(v) 11. CR ( 3)Al 1 1.99993 -2.80048 12. CR ( 4)Al 1 1.99994 -2.79874 13. CR ( 5)Al 1 1.99997 -2.79516 14. CR ( 1)Cl 2 2.00000 -100.78224 15. CR ( 2)Cl 2 1.99977 -9.87112 57(v),55(v),60(v) 16. CR ( 3)Cl 2 1.99999 -7.22227 17. CR ( 4)Cl 2 1.99997 -7.22321 18. CR ( 5)Cl 2 1.99995 -7.22538 19. CR ( 1)Cl 3 2.00000 -100.78223 20. CR ( 2)Cl 3 1.99977 -9.87112 84(v),82(v),87(v) 21. CR ( 3)Cl 3 1.99999 -7.22227 22. CR ( 4)Cl 3 1.99997 -7.22320 23. CR ( 5)Cl 3 1.99995 -7.22538 24. CR ( 1)Al 4 2.00000 -55.58455 25. CR ( 2)Al 4 1.99962 -4.78866 119(v),120(v) 26. CR ( 3)Al 4 1.99993 -2.80048 27. CR ( 4)Al 4 1.99994 -2.79874 28. CR ( 5)Al 4 1.99997 -2.79516 29. CR ( 1)Cl 5 2.00000 -100.78223 30. CR ( 2)Cl 5 1.99977 -9.87112 57(v),55(v),60(v) 31. CR ( 3)Cl 5 1.99999 -7.22227 32. CR ( 4)Cl 5 1.99997 -7.22320 33. CR ( 5)Cl 5 1.99995 -7.22538 34. CR ( 1)Cl 6 2.00000 -100.78224 35. CR ( 2)Cl 6 1.99977 -9.87112 84(v),82(v),87(v) 36. CR ( 3)Cl 6 1.99999 -7.22227 37. CR ( 4)Cl 6 1.99997 -7.22321 38. CR ( 5)Cl 6 1.99995 -7.22538 39. LP ( 1)Cl 2 1.98279 -0.89002 57(v),118(v),60(v),55(v) 59(v) 40. LP ( 2)Cl 2 1.93050 -0.34251 118(v),119(v),120(v),55(v) 57(v) 41. LP ( 3)Cl 2 1.92402 -0.34271 119(v),120(v),58(v),56(v) 42. LP ( 1)Cl 3 1.98279 -0.89002 84(v),122(v),87(v),82(v) 86(v) 43. LP ( 2)Cl 3 1.93050 -0.34251 122(v),123(v),124(v),82(v) 84(v) 44. LP ( 3)Cl 3 1.92402 -0.34271 123(v),124(v),85(v),83(v) 45. LP ( 1)Cl 5 1.98279 -0.89002 57(v),117(v),60(v),55(v) 59(v) 46. LP ( 2)Cl 5 1.93050 -0.34251 117(v),119(v),120(v),55(v) 57(v) 47. LP ( 3)Cl 5 1.92402 -0.34271 119(v),120(v),58(v),56(v) 48. LP ( 1)Cl 6 1.98279 -0.89002 84(v),121(v),87(v),82(v) 86(v) 49. LP ( 2)Cl 6 1.93050 -0.34251 121(v),123(v),124(v),82(v) 84(v) 50. LP ( 3)Cl 6 1.92402 -0.34271 123(v),124(v),85(v),83(v) 51. LP ( 1)Br 7 1.97897 -0.60053 56(v),83(v),112(g),109(g) 52. LP ( 2)Br 7 1.94913 -0.35543 118(v),121(v),117(v),122(v) 53. LP ( 1)Br 8 1.97897 -0.60053 56(v),83(v),116(g),113(g) 54. LP ( 2)Br 8 1.94913 -0.35543 118(v),121(v),117(v),122(v) 55. RY*( 1)Al 1 0.02351 0.52745 56. RY*( 2)Al 1 0.02117 0.49670 57. RY*( 3)Al 1 0.01920 0.48800 58. RY*( 4)Al 1 0.00952 0.45207 59. RY*( 5)Al 1 0.00410 0.31770 60. RY*( 6)Al 1 0.00410 0.26753 61. RY*( 7)Al 1 0.00324 0.21691 62. RY*( 8)Al 1 0.00204 0.34903 63. RY*( 9)Al 1 0.00101 0.22493 64. RY*( 1)Cl 2 0.00044 0.82448 65. RY*( 2)Cl 2 0.00015 0.56657 66. RY*( 3)Cl 2 0.00015 0.57987 67. RY*( 4)Cl 2 0.00012 0.80646 68. RY*( 5)Cl 2 0.00009 0.80395 69. RY*( 6)Cl 2 0.00005 0.66005 70. RY*( 7)Cl 2 0.00001 0.72070 71. RY*( 8)Cl 2 0.00001 0.84032 72. RY*( 9)Cl 2 0.00001 0.85372 73. RY*( 1)Cl 3 0.00044 0.82448 74. RY*( 2)Cl 3 0.00015 0.56652 75. RY*( 3)Cl 3 0.00015 0.57994 76. RY*( 4)Cl 3 0.00012 0.80636 77. RY*( 5)Cl 3 0.00009 0.80400 78. RY*( 6)Cl 3 0.00005 0.66006 79. RY*( 7)Cl 3 0.00001 0.72068 80. RY*( 8)Cl 3 0.00001 0.84035 81. RY*( 9)Cl 3 0.00001 0.85372 82. RY*( 1)Al 4 0.02351 0.52745 83. RY*( 2)Al 4 0.02117 0.49670 84. RY*( 3)Al 4 0.01920 0.48800 85. RY*( 4)Al 4 0.00952 0.45207 86. RY*( 5)Al 4 0.00410 0.31770 87. RY*( 6)Al 4 0.00410 0.26753 88. RY*( 7)Al 4 0.00324 0.21691 89. RY*( 8)Al 4 0.00204 0.34903 90. RY*( 9)Al 4 0.00101 0.22493 91. RY*( 1)Cl 5 0.00044 0.82448 92. RY*( 2)Cl 5 0.00015 0.56652 93. RY*( 3)Cl 5 0.00015 0.57994 94. RY*( 4)Cl 5 0.00012 0.80636 95. RY*( 5)Cl 5 0.00009 0.80400 96. RY*( 6)Cl 5 0.00005 0.66006 97. RY*( 7)Cl 5 0.00001 0.72068 98. RY*( 8)Cl 5 0.00001 0.84035 99. RY*( 9)Cl 5 0.00001 0.85372 100. RY*( 1)Cl 6 0.00044 0.82448 101. RY*( 2)Cl 6 0.00015 0.56657 102. RY*( 3)Cl 6 0.00015 0.57987 103. RY*( 4)Cl 6 0.00012 0.80646 104. RY*( 5)Cl 6 0.00009 0.80395 105. RY*( 6)Cl 6 0.00005 0.66005 106. RY*( 7)Cl 6 0.00001 0.72070 107. RY*( 8)Cl 6 0.00001 0.84032 108. RY*( 9)Cl 6 0.00001 0.85372 109. RY*( 1)Br 7 0.00026 8.36113 110. RY*( 2)Br 7 0.00013 0.54971 111. RY*( 3)Br 7 0.00008 0.65756 112. RY*( 4)Br 7 0.00000 11.30387 113. RY*( 1)Br 8 0.00026 8.36113 114. RY*( 2)Br 8 0.00013 0.54971 115. RY*( 3)Br 8 0.00008 0.65756 116. RY*( 4)Br 8 0.00000 11.30387 117. BD*( 1)Al 1 -Cl 2 0.08077 0.10363 118. BD*( 1)Al 1 -Cl 5 0.08078 0.10363 119. BD*( 1)Al 1 -Br 7 0.13523 0.00156 120(g),124(v),123(g),117(g) 118(g),109(g),56(g),112(g) 120. BD*( 1)Al 1 -Br 8 0.13523 0.00156 119(g),124(g),123(v),117(g) 118(g),113(g),56(g),116(g) 121. BD*( 1)Cl 3 -Al 4 0.08078 0.10363 122. BD*( 1)Al 4 -Cl 6 0.08077 0.10363 123. BD*( 1)Al 4 -Br 7 0.13523 0.00156 124(g),120(v),119(g),121(g) 122(g),109(g),83(g),112(g) 124. BD*( 1)Al 4 -Br 8 0.13523 0.00156 119(v),120(g),123(g),121(g) 122(g),113(g),83(g),116(g) ------------------------------- Total Lewis 162.95515 ( 99.3629%) Valence non-Lewis 0.86401 ( 0.5268%) Rydberg non-Lewis 0.18084 ( 0.1103%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 --- -5.1634 -5.0501 -3.1849 -0.0040 -0.0039 -0.0034 Low frequencies --- 14.8310 63.2729 86.0759 Diagonal vibrational polarizability: 47.7479847 102.8284179 75.4900747 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A2 B1 Frequencies -- 14.8310 63.2729 86.0754 Red. masses -- 41.0119 34.9689 47.7809 Frc consts -- 0.0053 0.0825 0.2086 IR Inten -- 0.3440 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.37 0.27 0.50 0.00 0.00 -0.42 0.00 0.00 3 17 0.00 0.37 0.27 0.50 0.00 0.00 0.42 0.00 0.00 4 13 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 -0.37 0.27 -0.50 0.00 0.00 0.42 0.00 0.00 6 17 0.00 -0.37 0.27 -0.50 0.00 0.00 -0.42 0.00 0.00 7 35 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 8 35 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 4 5 6 A1 B1 B2 Frequencies -- 86.8573 107.5766 111.0656 Red. masses -- 36.1703 44.4388 32.7369 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5743 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.20 0.00 -0.14 0.00 0.00 0.00 0.00 0.37 2 17 0.00 0.45 0.13 0.43 0.00 0.00 0.00 -0.39 0.17 3 17 0.00 -0.45 -0.13 0.43 0.00 0.00 0.00 0.39 -0.17 4 13 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 -0.37 5 17 0.00 0.45 -0.13 0.43 0.00 0.00 0.00 0.39 0.17 6 17 0.00 -0.45 0.13 0.43 0.00 0.00 0.00 -0.39 -0.17 7 35 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 8 35 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 7 8 9 B2 A2 A1 Frequencies -- 125.6568 134.8747 138.3625 Red. masses -- 40.8812 47.1330 39.3301 Frc consts -- 0.3803 0.5052 0.4436 IR Inten -- 8.1425 0.0000 7.0417 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.14 0.00 0.30 0.00 0.00 0.00 0.00 0.34 2 17 0.00 -0.35 -0.28 -0.36 0.00 0.00 0.00 -0.36 0.17 3 17 0.00 -0.35 -0.28 0.36 0.00 0.00 0.00 -0.36 0.17 4 13 0.00 0.14 0.00 -0.30 0.00 0.00 0.00 0.00 0.34 5 17 0.00 -0.35 0.28 -0.36 0.00 0.00 0.00 0.36 0.17 6 17 0.00 -0.35 0.28 0.36 0.00 0.00 0.00 0.36 0.17 7 35 0.00 0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 8 35 0.00 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 10 11 12 A1 A2 B2 Frequencies -- 162.6567 196.8955 240.9993 Red. masses -- 53.6501 30.8915 36.9963 Frc consts -- 0.8363 0.7056 1.2660 IR Inten -- 0.0000 0.0000 99.7718 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.29 0.00 0.68 0.00 0.00 0.00 0.47 0.00 2 17 0.00 -0.15 -0.27 -0.02 0.00 0.00 0.00 0.10 -0.31 3 17 0.00 0.15 0.27 0.02 0.00 0.00 0.00 0.10 -0.31 4 13 0.00 -0.29 0.00 -0.68 0.00 0.00 0.00 0.47 0.00 5 17 0.00 -0.15 0.27 -0.02 0.00 0.00 0.00 0.10 0.31 6 17 0.00 0.15 -0.27 0.02 0.00 0.00 0.00 0.10 0.31 7 35 0.48 0.00 0.00 0.00 -0.19 0.00 0.00 -0.25 0.00 8 35 -0.48 0.00 0.00 0.00 0.19 0.00 0.00 -0.25 0.00 13 14 15 A1 B1 B2 Frequencies -- 246.7472 341.3085 467.2284 Red. masses -- 36.5224 30.2303 30.5919 Frc consts -- 1.3101 2.0748 3.9347 IR Inten -- 0.0000 160.6431 346.5604 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.45 0.00 0.68 0.00 0.00 0.00 0.53 0.00 2 17 0.00 -0.11 0.34 -0.07 0.00 0.00 0.00 -0.17 0.28 3 17 0.00 0.11 -0.34 -0.07 0.00 0.00 0.00 -0.17 0.28 4 13 0.00 0.45 0.00 0.68 0.00 0.00 0.00 0.53 0.00 5 17 0.00 -0.11 -0.34 -0.07 0.00 0.00 0.00 -0.17 -0.28 6 17 0.00 0.11 0.34 -0.07 0.00 0.00 0.00 -0.17 -0.28 7 35 0.23 0.00 0.00 -0.17 0.00 0.00 0.00 -0.03 0.00 8 35 -0.23 0.00 0.00 -0.17 0.00 0.00 0.00 -0.03 0.00 16 17 18 A1 B2 A1 Frequencies -- 493.9096 608.1226 616.3361 Red. masses -- 30.0655 29.1543 29.0950 Frc consts -- 4.3213 6.3524 6.5118 IR Inten -- 0.0000 0.0000 331.8067 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 2 17 0.00 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 3 17 0.00 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 4 13 0.00 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 5 17 0.00 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 6 17 0.00 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 7 35 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 35 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 13 and mass 26.98154 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 -- 3469.688236033.360076161.80057 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52015 0.29913 0.29289 Zero-point vibrational energy 25377.4 (Joules/Mol) 6.06535 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.34 91.04 123.84 124.97 154.78 (Kelvin) 159.80 180.79 194.05 199.07 234.03 283.29 346.74 355.01 491.07 672.24 710.62 874.95 886.77 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.034191 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.440499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 121.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 31.845 Vibrational 12.358 30.989 46.046 Vibration 1 0.593 1.986 7.228 Vibration 2 0.597 1.972 4.352 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.795 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.532835D+16 15.726593 36.211818 Total V=0 0.148773D+21 20.172523 46.448950 Vib (Bot) 0.101118D+02 1.004830 2.313706 Vib (Bot) 1 0.139694D+02 1.145178 2.636870 Vib (Bot) 2 0.326241D+01 0.513538 1.182466 Vib (Bot) 3 0.239026D+01 0.378445 0.871402 Vib (Bot) 4 0.236843D+01 0.374461 0.862228 Vib (Bot) 5 0.190484D+01 0.279858 0.644398 Vib (Bot) 6 0.184364D+01 0.265677 0.611743 Vib (Bot) 7 0.162414D+01 0.210623 0.484976 Vib (Bot) 8 0.150964D+01 0.178873 0.411869 Vib (Bot) 9 0.147023D+01 0.167386 0.385421 Vib (Bot) 10 0.124187D+01 0.094078 0.216622 Vib (Bot) 11 0.101389D+01 0.005991 0.013794 Vib (Bot) 12 0.813245D+00 -0.089779 -0.206723 Vib (Bot) 13 0.792191D+00 -0.101170 -0.232953 Vib (Bot) 14 0.543588D+00 -0.264730 -0.609563 Vib (Bot) 15 0.361852D+00 -0.441469 -1.016520 Vib (Bot) 16 0.334554D+00 -0.475534 -1.094957 Vib (Bot) 17 0.243489D+00 -0.613521 -1.412685 Vib (Bot) 18 0.238191D+00 -0.623074 -1.434682 Vib (V=0) 0.282332D+06 5.450760 12.550838 Vib (V=0) 1 0.144784D+02 1.160719 2.672655 Vib (V=0) 2 0.380050D+01 0.579841 1.335133 Vib (V=0) 3 0.294200D+01 0.468642 1.079088 Vib (V=0) 4 0.292063D+01 0.465477 1.071801 Vib (V=0) 5 0.246937D+01 0.392586 0.903963 Vib (V=0) 6 0.241024D+01 0.382060 0.879726 Vib (V=0) 7 0.219936D+01 0.342296 0.788166 Vib (V=0) 8 0.209028D+01 0.320205 0.737300 Vib (V=0) 9 0.205293D+01 0.312374 0.719267 Vib (V=0) 10 0.183875D+01 0.264523 0.609086 Vib (V=0) 11 0.163047D+01 0.212314 0.488871 Vib (V=0) 12 0.145466D+01 0.162760 0.374769 Vib (V=0) 13 0.143679D+01 0.157392 0.362408 Vib (V=0) 14 0.123857D+01 0.092921 0.213959 Vib (V=0) 15 0.111720D+01 0.048131 0.110826 Vib (V=0) 16 0.110160D+01 0.042025 0.096766 Vib (V=0) 17 0.105614D+01 0.023720 0.054617 Vib (V=0) 18 0.105384D+01 0.022773 0.052437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.203280D+07 6.308095 14.524926 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000275 -0.000000774 2 17 0.000000000 -0.000000712 0.000001298 3 17 0.000000000 -0.000000390 -0.000000640 4 13 0.000000000 -0.000000275 -0.000000774 5 17 0.000000000 0.000000390 -0.000000640 6 17 0.000000000 0.000000712 0.000001298 7 35 -0.000001852 0.000000000 0.000000115 8 35 0.000001852 0.000000000 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001852 RMS 0.000000757 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 --- 0.00036 0.00530 0.01025 0.01524 0.01529 Eigenvalues --- 0.02030 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06384 0.09879 0.11510 0.15673 0.25831 Eigenvalues --- 0.28453 0.41374 0.42351 Angle between quadratic step and forces= 78.83 degrees. ClnCor: largest displacement from symmetrization is 1.37D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.42D-20 for atom 8. TrRot= 0.000000 0.000000 -0.000066 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 3.27576 0.00000 0.00000 -0.00002 -0.00002 3.27574 Z1 0.00009 0.00000 0.00000 0.00011 0.00004 0.00014 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 5.20168 0.00000 0.00000 -0.00069 -0.00069 5.20099 Z2 -3.45549 0.00000 0.00000 -0.00026 -0.00032 -3.45581 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.20031 0.00000 0.00000 -0.00068 -0.00068 -5.20099 Z3 3.45643 0.00000 0.00000 -0.00028 -0.00035 3.45608 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.27576 0.00000 0.00000 0.00002 0.00002 -3.27574 Z4 0.00009 0.00000 0.00000 0.00011 0.00004 0.00014 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 5.20031 0.00000 0.00000 0.00068 0.00068 5.20099 Z5 3.45643 0.00000 0.00000 -0.00028 -0.00035 3.45608 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.20168 0.00000 0.00000 0.00069 0.00069 -5.20099 Z6 -3.45549 0.00000 0.00000 -0.00026 -0.00032 -3.45581 X7 -3.37613 0.00000 0.00000 -0.00003 -0.00003 -3.37616 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -0.00050 0.00000 0.00000 0.00070 0.00063 0.00014 X8 3.37613 0.00000 0.00000 0.00003 0.00003 3.37616 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -0.00050 0.00000 0.00000 0.00070 0.00063 0.00014 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-6.383451D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-11\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\04-May-201 8\0\\# freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read\\br idge frequencies\\0,1\Al,0.,1.733455,0.00005\Cl,0.,2.752611,-1.828564\ Cl,0.,-2.751887,1.829066\Al,0.,-1.733455,0.00005\Cl,0.,2.751887,1.8290 66\Cl,0.,-2.752611,-1.828564\Br,-1.786572,0.,-0.000262\Br,1.786572,0., -0.000262\\Version=ES64L-G09RevD.01\State=1-A1\HF=-2352.406308\RMSD=4. 507e-09\RMSF=7.567e-07\ZeroPoint=0.0096658\Thermal=0.022526\Dipole=0., 0.,-0.0002158\DipoleDeriv=1.3912269,0.,0.,0.,2.2635927,-0.0000229,0.,0 .0000486,1.8894588,-0.3270825,0.,0.,0.,-0.6314367,0.2488652,0.,0.36694 2,-0.8056491,-0.3270864,0.,0.,0.,-0.6312063,0.2487477,0.,0.3668756,-0. 8058465,1.3912269,0.,0.,0.,2.2635927,0.0000229,0.,-0.0000486,1.8894588 ,-0.3270864,0.,0.,0.,-0.6312063,-0.2487477,0.,-0.3668756,-0.8058465,-0 .3270825,0.,0.,0.,-0.6314367,-0.2488652,0.,-0.366942,-0.8056491,-0.737 0581,0.,-0.0000752,0.,-1.0009497,0.,-0.0000827,0.,-0.2779632,-0.737058 1,0.,0.0000752,0.,-1.0009497,0.,0.0000827,0.,-0.2779632\Polar=90.43670 02,0.,125.3652584,0.,0.,105.3784268\PG=C02V [SGV(Al2Cl4),SGV'(Br2)]\NI mag=0\\0.06599044,0.,0.14501977,0.,-0.00002583,0.26257968,-0.00896439, 0.,0.,0.00793778,0.,-0.04454665,0.06409552,0.,0.04935057,0.,0.06139895 ,-0.12486391,0.,-0.06942664,0.13376379,-0.00463991,0.,0.,0.00075917,0. ,0.,0.00793753,0.,0.00274394,-0.00000059,0.,-0.00064740,0.00056362,0., 0.04929557,0.,-0.00222145,-0.00136379,0.,0.00056413,-0.00014629,0.,-0. 06939303,0.13381930,0.03220222,0.,0.,-0.00464028,0.,0.,-0.00896332,0., 0.,0.06599044,0.,-0.01548713,-0.00000184,0.,0.00274452,-0.00221983,0., -0.04449639,0.06136675,0.,0.14501977,0.,0.00000184,0.00521375,0.,-0.00 000109,-0.00136189,0.,0.06406346,-0.12491421,0.,0.00002583,0.26257968, -0.00896332,0.,0.,0.00277193,0.,0.,0.00062689,0.,0.,-0.00463991,0.,0., 0.00793753,0.,-0.04449639,-0.06406346,0.,0.00240186,0.00213402,0.,-0.0 0068354,0.00056099,0.,0.00274394,0.00000059,0.,0.04929557,0.,-0.061366 75,-0.12491421,0.,-0.00212990,-0.00770801,0.,-0.00056099,0.00098965,0. ,0.00222145,-0.00136379,0.,0.06939303,0.13381930,-0.00464028,0.,0.,0.0 0062699,0.,0.,0.00277193,0.,0.,-0.00896439,0.,0.,0.00075917,0.,0.,0.00 793778,0.,0.00274452,0.00000109,0.,-0.00068379,0.00056108,0.,0.0024018 6,0.00212990,0.,-0.04454665,-0.06409552,0.,-0.00064740,-0.00056413,0., 0.04935057,0.,0.00221983,-0.00136189,0.,-0.00056108,0.00098866,0.,-0.0 0213402,-0.00770801,0.,-0.06139895,-0.12486391,0.,-0.00056362,-0.00014 629,0.,0.06942664,0.13376379,-0.03549238,-0.01897480,-0.00000470,0.000 75440,-0.00224883,0.00068262,0.00075385,0.00224924,-0.00068365,-0.0354 9238,0.01897480,-0.00000470,0.00075385,-0.00224924,-0.00068365,0.00075 440,0.00224883,0.00068262,0.08440058,-0.00967355,-0.02298903,-0.000002 45,-0.00511075,-0.00430955,0.00349440,0.00511020,-0.00430702,0.0034963 5,0.00967355,-0.02298903,0.00000245,-0.00511020,-0.00430703,-0.0034963 5,0.00511075,-0.00430955,-0.00349440,0.,0.05671168,-0.00000503,-0.0000 0330,-0.00764481,0.00261096,0.00372953,-0.00033617,-0.00261222,0.00373 077,-0.00033832,-0.00000503,0.00000330,-0.00764481,-0.00261222,-0.0037 3077,-0.00033832,0.00261096,-0.00372953,-0.00033617,0.00001203,0.,0.01 366515,-0.03549238,0.01897480,0.00000470,0.00075440,0.00224883,-0.0006 8262,0.00075385,-0.00224924,0.00068365,-0.03549238,-0.01897480,0.00000 470,0.00075385,0.00224924,0.00068365,0.00075440,-0.00224883,-0.0006826 2,-0.01643234,0.,0.00000056,0.08440058,0.00967355,-0.02298903,-0.00000 245,0.00511075,-0.00430955,0.00349440,-0.00511020,-0.00430703,0.003496 35,-0.00967355,-0.02298903,0.00000245,0.00511020,-0.00430702,-0.003496 35,-0.00511075,-0.00430955,-0.00349440,0.,0.00649954,0.,0.,0.05671168, 0.00000503,-0.00000330,-0.00764481,-0.00261096,0.00372953,-0.00033617, 0.00261222,0.00373077,-0.00033832,0.00000503,0.00000330,-0.00764481,0. 00261222,-0.00373077,-0.00033832,-0.00261096,-0.00372953,-0.00033617,- 0.00000056,0.,0.00297347,-0.00001203,0.,0.01366515\\0.,-0.00000027,0.0 0000077,0.,0.00000071,-0.00000130,0.,0.00000039,0.00000064,0.,0.000000 27,0.00000077,0.,-0.00000039,0.00000064,0.,-0.00000071,-0.00000130,0.0 0000185,0.,-0.00000012,-0.00000185,0.,-0.00000012\\\@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 1 minutes 51.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri May 4 15:16:56 2018.