Entering Link 1 = C:\G03W\l1.exe PID= 4412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Mar-2011 ****************************************** %chk=PROJECT START GEOMETRY.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity pop=(full,nbo) -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- ALUMIZENE frequency ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 H 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 N 6 B6 5 A5 4 D4 0 N 7 B7 6 A6 5 D5 0 N 7 B8 6 A7 5 D6 0 Al 8 B9 7 A8 6 D7 0 Al 7 B10 6 A9 5 D8 0 Al 9 B11 7 A10 6 D9 0 Variables: B1 3.15055 B2 3.1507 B3 3.15058 B4 3.15058 B5 3.15038 B6 1.01546 B7 3.03256 B8 3.0324 B9 1.8006 B10 1.80054 B11 1.80072 A1 140.99367 A2 99.00088 A3 140.99861 A4 98.99878 A5 70.50142 A6 149.99337 A7 150. A8 32.6376 A9 117.35926 A10 92.63743 D1 -0.23795 D2 0.23742 D3 -0.23907 D4 -0.08901 D5 179.66332 D6 0.11537 D7 0.1465 D8 0.02614 D9 179.6783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 3.1505 calculate D2E/DX2 analytically ! ! B2 3.1507 calculate D2E/DX2 analytically ! ! B3 3.1506 calculate D2E/DX2 analytically ! ! B4 3.1506 calculate D2E/DX2 analytically ! ! B5 3.1504 calculate D2E/DX2 analytically ! ! B6 1.0155 calculate D2E/DX2 analytically ! ! B7 3.0326 calculate D2E/DX2 analytically ! ! B8 3.0324 calculate D2E/DX2 analytically ! ! B9 1.8006 calculate D2E/DX2 analytically ! ! B10 1.8005 calculate D2E/DX2 analytically ! ! B11 1.8007 calculate D2E/DX2 analytically ! ! A1 140.9937 calculate D2E/DX2 analytically ! ! A2 99.0009 calculate D2E/DX2 analytically ! ! A3 140.9986 calculate D2E/DX2 analytically ! ! A4 98.9988 calculate D2E/DX2 analytically ! ! A5 70.5014 calculate D2E/DX2 analytically ! ! A6 149.9934 calculate D2E/DX2 analytically ! ! A7 150.0 calculate D2E/DX2 analytically ! ! A8 32.6376 calculate D2E/DX2 analytically ! ! A9 117.3593 calculate D2E/DX2 analytically ! ! A10 92.6374 calculate D2E/DX2 analytically ! ! D1 -0.2379 calculate D2E/DX2 analytically ! ! D2 0.2374 calculate D2E/DX2 analytically ! ! D3 -0.2391 calculate D2E/DX2 analytically ! ! D4 -0.089 calculate D2E/DX2 analytically ! ! D5 179.6633 calculate D2E/DX2 analytically ! ! D6 0.1154 calculate D2E/DX2 analytically ! ! D7 0.1465 calculate D2E/DX2 analytically ! ! D8 0.0261 calculate D2E/DX2 analytically ! ! D9 179.6783 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.150549 3 1 0 1.983072 0.000000 5.598885 4 1 0 4.711386 -0.012923 4.023351 5 1 0 5.840118 -0.016038 1.081906 6 1 0 3.111597 -0.013027 -0.492920 7 7 0 2.926652 -0.013735 0.505557 8 7 0 0.957174 -0.005491 2.811536 9 7 0 3.939196 -0.013676 3.363910 10 13 0 1.203487 -0.006171 1.027866 11 13 0 4.348338 -0.014809 1.610439 12 13 0 2.271310 -0.006144 4.042649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.150549 0.000000 3 H 5.939704 3.150702 0.000000 4 H 6.195537 4.791566 3.150583 0.000000 5 H 5.939508 6.195685 5.939711 3.150578 0.000000 6 H 3.150425 4.791354 6.195468 4.791244 3.150383 7 N 2.970029 3.944802 5.180012 3.944635 2.969927 8 N 2.970008 1.015452 2.970153 3.944953 5.180238 9 N 5.180091 3.944994 2.970138 1.015450 2.970026 10 Al 1.582696 2.440123 4.637025 4.612844 4.636956 11 Al 4.637001 4.613047 4.637069 2.440072 1.582641 12 Al 4.637014 2.440231 1.582716 2.440162 4.637077 6 7 8 9 10 6 H 0.000000 7 N 1.015461 0.000000 8 N 3.944746 3.032564 0.000000 9 N 3.944624 3.032396 3.032761 0.000000 10 Al 2.440025 1.800601 1.800596 3.597396 0.000000 11 Al 2.440010 1.800543 3.597598 1.800572 3.198368 12 Al 4.612755 3.597297 1.800720 1.800718 3.198306 11 12 11 Al 0.000000 12 Al 3.198401 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.052123 -2.747440 0.004146 2 1 0 2.747219 0.325472 0.000826 3 1 0 1.353193 3.150998 0.004078 4 1 0 -1.655523 2.216230 0.000839 5 1 0 -3.405407 -0.403701 0.004143 6 1 0 -1.091575 -2.541709 0.000789 7 7 0 -0.690900 -1.608642 -0.001515 8 7 0 1.738823 0.205991 -0.001493 9 7 0 -1.047858 1.402672 -0.001490 10 13 0 1.105054 -1.479381 0.000431 11 13 0 -1.833783 -0.217322 0.000428 12 13 0 0.728692 1.696703 0.000422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1809237 2.1806837 1.0904026 Standard basis: 6-31G(d,p) (6D, 7F) There are 132 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 132 basis functions, 282 primitive gaussians, 132 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 381.5545751493 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -895.389428425 A.U. after 13 cycles Convg = 0.1591D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 132 NOA= 33 NOB= 33 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 28 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 212 with in-core refinement. Isotropic polarizability for W= 0.000000 86.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.02507 -56.02505 -56.02502 -14.29279 -14.29276 Alpha occ. eigenvalues -- -14.29276 -4.11493 -4.11491 -4.11489 -2.67161 Alpha occ. eigenvalues -- -2.67159 -2.67157 -2.66575 -2.66574 -2.66573 Alpha occ. eigenvalues -- -2.66569 -2.66568 -2.66567 -0.79772 -0.78094 Alpha occ. eigenvalues -- -0.78094 -0.46987 -0.42723 -0.42721 -0.38549 Alpha occ. eigenvalues -- -0.38548 -0.33888 -0.32821 -0.29127 -0.29127 Alpha occ. eigenvalues -- -0.29003 -0.25043 -0.25042 Alpha virt. eigenvalues -- -0.00688 -0.00687 -0.00319 0.02037 0.02484 Alpha virt. eigenvalues -- 0.02485 0.07858 0.08364 0.08366 0.09602 Alpha virt. eigenvalues -- 0.10512 0.10513 0.12789 0.17562 0.17876 Alpha virt. eigenvalues -- 0.17880 0.21150 0.21152 0.21427 0.27161 Alpha virt. eigenvalues -- 0.27165 0.28690 0.28694 0.35911 0.35915 Alpha virt. eigenvalues -- 0.36331 0.39260 0.47387 0.47722 0.51898 Alpha virt. eigenvalues -- 0.51902 0.56250 0.57849 0.57852 0.62815 Alpha virt. eigenvalues -- 0.62819 0.65973 0.75526 0.78562 0.78569 Alpha virt. eigenvalues -- 0.86360 0.86361 0.86361 0.87507 0.88580 Alpha virt. eigenvalues -- 0.88582 0.91823 0.91825 0.98526 0.98531 Alpha virt. eigenvalues -- 1.03104 1.04656 1.09569 1.09575 1.17499 Alpha virt. eigenvalues -- 1.17500 1.19439 1.31774 1.31781 1.61564 Alpha virt. eigenvalues -- 1.62210 1.62212 1.69172 1.87697 1.87699 Alpha virt. eigenvalues -- 1.96714 2.07299 2.07304 2.12309 2.13669 Alpha virt. eigenvalues -- 2.13889 2.13891 2.16079 2.16081 2.16991 Alpha virt. eigenvalues -- 2.19172 2.19173 2.22438 2.22439 2.23752 Alpha virt. eigenvalues -- 2.35647 2.39869 2.39873 2.42433 2.57204 Alpha virt. eigenvalues -- 2.57206 2.58625 2.63956 2.63959 2.65968 Alpha virt. eigenvalues -- 2.72190 2.75474 2.75481 3.33189 3.33191 Alpha virt. eigenvalues -- 3.34920 3.86958 3.89240 3.89247 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -56.02507 -56.02505 -56.02502 -14.29279 -14.29276 1 1 H 1S 0.00000 -0.00021 -0.00009 0.00004 0.00004 2 2S -0.00012 0.00089 0.00021 -0.00004 -0.00004 3 3PX 0.00002 0.00010 0.00002 0.00001 -0.00003 4 3PY 0.00001 -0.00012 -0.00006 0.00003 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00002 0.00002 0.00002 0.00016 0.00000 7 2S -0.00017 -0.00021 -0.00019 -0.00035 -0.00006 8 3PX -0.00005 -0.00005 -0.00003 0.00019 0.00002 9 3PY 0.00008 -0.00007 -0.00001 0.00002 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00021 -0.00006 -0.00007 0.00004 -0.00001 12 2S 0.00090 0.00013 0.00012 -0.00004 0.00001 13 3PX 0.00006 0.00004 0.00000 0.00001 0.00001 14 3PY 0.00014 0.00003 0.00005 -0.00003 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00002 0.00001 0.00002 -0.00001 -0.00004 17 2S -0.00018 -0.00010 -0.00026 -0.00004 0.00001 18 3PX 0.00009 0.00003 -0.00001 0.00000 0.00001 19 3PY 0.00001 0.00001 -0.00009 0.00001 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00001 0.00001 -0.00023 -0.00001 0.00003 22 2S -0.00005 -0.00018 0.00090 0.00001 -0.00003 23 3PX -0.00001 0.00001 -0.00016 0.00000 0.00002 24 3PY 0.00002 -0.00002 -0.00002 0.00000 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00002 0.00002 -0.00001 0.00016 27 2S -0.00008 -0.00018 -0.00027 -0.00004 -0.00034 28 3PX 0.00000 0.00010 -0.00003 0.00000 -0.00007 29 3PY 0.00001 0.00000 0.00008 -0.00001 -0.00017 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.00002 -0.00001 -0.00002 -0.04693 0.97493 32 2S -0.00003 -0.00007 -0.00011 -0.00167 0.03399 33 2PX 0.00001 -0.00017 0.00009 0.00003 -0.00022 34 2PY -0.00001 0.00005 -0.00007 0.00003 -0.00053 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00029 0.00050 0.00075 0.00002 0.00339 37 3PX -0.00002 0.00005 -0.00014 0.00007 0.00004 38 3PY -0.00002 -0.00016 -0.00015 0.00000 0.00006 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 -0.00014 -0.00014 0.00043 -0.00810 41 4YY -0.00008 -0.00005 -0.00013 0.00039 -0.00795 42 4ZZ -0.00007 0.00000 0.00000 0.00039 -0.00809 43 4XY -0.00003 -0.00002 0.00005 0.00002 0.00010 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S -0.00001 -0.00001 -0.00003 0.99093 0.03939 47 2S -0.00007 -0.00009 -0.00007 0.03454 0.00135 48 2PX 0.00004 0.00001 0.00001 0.00058 0.00001 49 2PY -0.00016 0.00012 0.00002 0.00007 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00047 0.00056 0.00060 0.00346 0.00029 52 3PX 0.00011 0.00016 0.00011 -0.00007 -0.00002 53 3PY 0.00012 -0.00006 0.00000 -0.00001 -0.00008 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00007 -0.00005 -0.00013 -0.00804 -0.00031 56 4YY -0.00011 -0.00015 -0.00008 -0.00827 -0.00031 57 4ZZ 0.00001 0.00002 -0.00006 -0.00822 -0.00032 58 4XY 0.00005 -0.00002 -0.00001 0.00003 0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.00001 -0.00002 -0.00002 -0.03669 -0.18291 62 2S -0.00007 -0.00004 -0.00011 -0.00131 -0.00641 63 2PX -0.00014 -0.00004 0.00008 0.00003 0.00006 64 2PY -0.00007 -0.00003 0.00010 -0.00002 -0.00010 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00048 0.00036 0.00073 0.00005 -0.00045 67 3PX 0.00000 0.00000 -0.00017 0.00007 -0.00004 68 3PY 0.00016 0.00006 0.00010 0.00002 -0.00005 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00014 -0.00006 -0.00011 0.00035 0.00151 71 4YY -0.00004 -0.00006 -0.00016 0.00029 0.00155 72 4ZZ 0.00001 -0.00007 -0.00001 0.00031 0.00152 73 4XY -0.00003 0.00005 -0.00004 -0.00001 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S -0.14794 0.96373 0.20726 0.00000 0.00000 77 2S -0.00186 0.01217 0.00262 -0.00006 -0.00007 78 2PX 0.00001 -0.00002 0.00002 -0.00003 0.00005 79 2PY -0.00003 0.00002 -0.00001 -0.00004 0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00414 -0.02668 -0.00568 -0.00017 -0.00016 82 3PX 0.00000 0.00011 -0.00011 0.00018 -0.00022 83 3PY 0.00014 -0.00010 0.00003 0.00019 -0.00010 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4S -0.00186 0.00552 -0.00005 -0.00020 -0.00025 86 4PX 0.00008 -0.00105 0.00042 0.00005 0.00019 87 4PY -0.00083 0.00117 0.00002 -0.00020 -0.00013 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5XX -0.00140 0.00913 0.00209 -0.00009 0.00035 90 5YY -0.00122 0.00917 0.00208 0.00031 -0.00012 91 5ZZ -0.00139 0.00917 0.00200 -0.00001 -0.00001 92 5XY -0.00010 -0.00001 -0.00017 0.00019 0.00004 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 Al 1S -0.07593 -0.22010 0.96923 0.00000 0.00000 96 2S -0.00095 -0.00277 0.01224 0.00000 -0.00005 97 2PX -0.00002 -0.00003 0.00002 0.00001 -0.00002 98 2PY -0.00001 0.00001 0.00000 0.00000 0.00005 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00214 0.00615 -0.02681 -0.00008 -0.00014 101 3PX 0.00009 0.00015 -0.00010 -0.00003 0.00007 102 3PY 0.00010 -0.00005 -0.00002 0.00000 -0.00029 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4S -0.00137 -0.00247 0.00509 0.00025 -0.00015 105 4PX -0.00050 -0.00095 0.00135 0.00014 -0.00016 106 4PY -0.00052 0.00023 0.00020 0.00002 0.00008 107 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XX -0.00055 -0.00184 0.00931 0.00000 0.00007 109 5YY -0.00071 -0.00211 0.00918 -0.00001 0.00011 110 5ZZ -0.00070 -0.00207 0.00923 0.00002 -0.00001 111 5XY 0.00010 -0.00002 0.00001 0.00000 -0.00032 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S 0.98283 0.12806 0.10609 0.00000 0.00000 115 2S 0.01241 0.00162 0.00135 -0.00006 0.00001 116 2PX -0.00001 -0.00001 0.00002 -0.00004 -0.00001 117 2PY -0.00003 0.00002 0.00002 0.00004 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.02721 -0.00351 -0.00288 -0.00017 -0.00006 120 3PX 0.00006 0.00006 -0.00010 0.00022 0.00006 121 3PY 0.00015 -0.00009 -0.00008 -0.00014 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4S 0.00577 -0.00012 -0.00073 -0.00021 0.00026 124 4PX -0.00063 -0.00037 0.00046 0.00000 -0.00008 125 4PY -0.00154 0.00036 0.00029 0.00021 -0.00013 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 5XX 0.00932 0.00118 0.00107 0.00001 -0.00006 128 5YY 0.00932 0.00141 0.00120 0.00021 0.00003 129 5ZZ 0.00934 0.00124 0.00104 -0.00001 0.00002 130 5XY 0.00001 0.00002 0.00016 -0.00027 -0.00003 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.29276 -4.11493 -4.11491 -4.11489 -2.67161 1 1 H 1S 0.00001 -0.00018 0.00077 0.00035 0.00000 2 2S 0.00000 0.00102 -0.00316 -0.00101 -0.00001 3 3PX -0.00001 0.00006 -0.00042 -0.00016 0.00000 4 3PY 0.00000 -0.00015 0.00052 0.00026 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 6 2 H 1S 0.00000 0.00006 0.00010 -0.00001 0.00000 7 2S -0.00008 0.00045 0.00064 0.00076 0.00001 8 3PX 0.00003 0.00006 0.00008 0.00009 0.00000 9 3PY 0.00001 -0.00002 0.00002 0.00001 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 11 3 H 1S 0.00004 0.00080 0.00021 0.00025 0.00000 12 2S -0.00004 -0.00337 -0.00065 -0.00055 0.00000 13 3PX -0.00003 -0.00027 -0.00012 -0.00006 0.00000 14 3PY -0.00001 -0.00064 -0.00014 -0.00020 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00013 16 4 H 1S 0.00016 0.00007 -0.00006 0.00006 0.00000 17 2S -0.00036 0.00049 0.00026 0.00094 0.00001 18 3PX -0.00012 -0.00005 -0.00002 -0.00006 0.00000 19 3PY 0.00015 0.00004 0.00001 0.00010 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 21 5 H 1S 0.00005 -0.00006 -0.00025 0.00082 0.00000 22 2S -0.00004 0.00049 0.00143 -0.00313 -0.00001 23 3PX 0.00002 -0.00005 -0.00022 0.00070 0.00000 24 3PY 0.00002 -0.00005 0.00000 0.00009 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 26 6 H 1S 0.00002 -0.00008 0.00003 0.00008 0.00000 27 2S -0.00012 0.00012 0.00047 0.00098 0.00000 28 3PX -0.00002 0.00000 -0.00005 -0.00004 0.00000 29 3PY -0.00005 -0.00001 -0.00004 -0.00012 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.18113 0.00016 -0.00008 -0.00022 0.00000 32 2S 0.00628 -0.00001 0.00035 0.00077 0.00000 33 2PX -0.00005 -0.00017 0.00115 -0.00028 0.00000 34 2PY -0.00008 -0.00005 -0.00024 0.00070 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00006 36 3S 0.00083 -0.00042 -0.00204 -0.00430 0.00002 37 3PX -0.00004 0.00015 -0.00109 0.00041 0.00000 38 3PY 0.00007 0.00001 0.00038 -0.00039 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00023 40 4XX -0.00151 -0.00021 0.00100 0.00098 0.00000 41 4YY -0.00143 0.00020 -0.00019 0.00076 0.00000 42 4ZZ -0.00150 0.00016 0.00008 0.00012 0.00000 43 4XY 0.00000 0.00012 0.00035 -0.00063 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 46 8 N 1S 0.04467 -0.00014 -0.00024 -0.00002 0.00000 47 2S 0.00152 0.00037 0.00056 0.00051 0.00000 48 2PX 0.00001 -0.00041 -0.00037 -0.00026 0.00000 49 2PY 0.00001 0.00106 -0.00068 -0.00015 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00052 51 3S 0.00038 -0.00199 -0.00288 -0.00325 -0.00001 52 3PX -0.00005 0.00024 0.00010 0.00006 -0.00001 53 3PY 0.00005 -0.00108 0.00065 0.00012 0.00001 54 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00145 55 4XX -0.00033 0.00030 0.00011 0.00043 0.00000 56 4YY -0.00036 0.00055 0.00115 0.00074 0.00000 57 4ZZ -0.00037 0.00002 0.00000 0.00021 0.00000 58 4XY -0.00002 -0.00076 0.00027 0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 61 9 N 1S 0.97503 -0.00018 0.00011 -0.00019 0.00000 62 2S 0.03398 0.00043 0.00010 0.00072 0.00000 63 2PX -0.00034 0.00097 0.00040 -0.00023 0.00000 64 2PY 0.00045 0.00031 0.00033 -0.00078 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00052 66 3S 0.00346 -0.00221 -0.00101 -0.00411 -0.00001 67 3PX 0.00004 -0.00086 -0.00039 0.00041 0.00001 68 3PY -0.00007 -0.00047 -0.00034 0.00053 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00147 70 4XX -0.00805 0.00109 0.00036 0.00059 0.00000 71 4YY -0.00798 -0.00013 -0.00012 0.00105 0.00000 72 4ZZ -0.00809 0.00001 0.00016 0.00014 0.00000 73 4XY -0.00013 0.00020 -0.00023 0.00057 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 76 10 Al 1S 0.00000 0.06921 -0.23679 -0.08664 0.00000 77 2S -0.00002 -0.27095 0.92683 0.33902 0.00000 78 2PX 0.00001 -0.00008 0.00033 0.00006 0.00005 79 2PY 0.00000 0.00018 -0.00041 -0.00013 -0.00005 80 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.02760 81 3S -0.00013 -0.02107 0.07056 0.02514 0.00001 82 3PX -0.00002 -0.00003 -0.00084 -0.00020 0.00001 83 3PY -0.00003 -0.00038 0.00090 0.00055 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00073 85 4S 0.00018 0.00951 -0.01971 -0.00161 0.00000 86 4PX -0.00004 -0.00080 0.00471 -0.00120 0.00000 87 4PY 0.00007 0.00412 -0.00467 -0.00043 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00142 89 5XX 0.00007 0.00505 -0.01748 -0.00654 0.00000 90 5YY -0.00001 0.00495 -0.01757 -0.00666 0.00000 91 5ZZ 0.00001 0.00522 -0.01773 -0.00643 0.00000 92 5XY 0.00002 0.00012 0.00013 0.00030 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00016 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00033 95 11 Al 1S 0.00000 0.03022 0.09695 -0.24094 0.00000 96 2S -0.00008 -0.11835 -0.37958 0.94301 0.00000 97 2PX -0.00002 0.00009 0.00026 -0.00050 -0.00003 98 2PY -0.00004 0.00006 0.00000 -0.00006 0.00001 99 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.01403 100 3S -0.00021 -0.00939 -0.02949 0.07140 0.00001 101 3PX 0.00003 -0.00006 -0.00042 0.00130 0.00000 102 3PY 0.00021 -0.00030 0.00012 0.00018 0.00001 103 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 104 4S -0.00022 0.00569 0.01300 -0.01674 0.00000 105 4PX -0.00021 0.00215 0.00524 -0.00497 0.00000 106 4PY -0.00009 0.00235 -0.00058 -0.00081 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00000 0.00127 108 5XX -0.00003 0.00203 0.00687 -0.01819 0.00000 109 5YY 0.00029 0.00223 0.00716 -0.01770 0.00000 110 5ZZ -0.00001 0.00230 0.00731 -0.01801 0.00000 111 5XY 0.00017 -0.00005 -0.00003 -0.00007 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00013 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00035 114 12 Al 1S 0.00000 -0.25032 -0.05378 -0.05307 0.00000 115 2S -0.00007 0.97978 0.21044 0.20763 0.00001 116 2PX 0.00005 0.00022 0.00009 0.00000 -0.00089 117 2PY 0.00000 0.00052 0.00007 0.00007 -0.00207 118 2PZ 0.00000 -0.00001 0.00000 0.00000 0.99203 119 3S -0.00020 0.07470 0.01570 0.01508 0.00000 120 3PX -0.00023 -0.00047 -0.00041 -0.00003 -0.00003 121 3PY 0.00005 -0.00119 -0.00018 -0.00041 -0.00006 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.03089 123 4S -0.00016 -0.02181 -0.00177 0.00168 -0.00001 124 4PX 0.00014 0.00269 0.00205 -0.00153 0.00001 125 4PY 0.00013 0.00692 -0.00072 -0.00103 0.00002 126 4PZ 0.00000 0.00001 0.00000 0.00000 -0.00962 127 5XX 0.00034 -0.01844 -0.00396 -0.00395 0.00000 128 5YY -0.00011 -0.01856 -0.00418 -0.00431 0.00000 129 5ZZ -0.00001 -0.01875 -0.00400 -0.00391 0.00000 130 5XY 0.00008 -0.00008 -0.00009 -0.00023 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 132 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -2.67159 -2.67157 -2.66575 -2.66574 -2.66573 1 1 H 1S 0.00000 0.00000 0.00040 -0.00091 0.00076 2 2S 0.00000 -0.00001 -0.00103 0.00290 -0.00227 3 3PX 0.00000 0.00000 -0.00036 0.00044 -0.00055 4 3PY 0.00000 0.00000 0.00054 -0.00062 0.00061 5 3PZ -0.00013 -0.00003 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00060 0.00056 0.00093 7 2S 0.00001 0.00000 0.00025 0.00278 0.00336 8 3PX 0.00000 0.00000 -0.00018 -0.00019 -0.00032 9 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00003 10 3PZ 0.00018 0.00001 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00125 0.00051 -0.00054 12 2S -0.00001 -0.00001 -0.00375 -0.00162 0.00185 13 3PX 0.00000 0.00000 -0.00051 -0.00027 0.00006 14 3PY 0.00000 0.00000 -0.00124 -0.00036 0.00025 15 3PZ -0.00003 -0.00003 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00081 -0.00051 0.00041 17 2S 0.00000 0.00001 0.00157 -0.00328 0.00108 18 3PX 0.00000 0.00000 0.00015 -0.00016 0.00008 19 3PY 0.00000 0.00000 -0.00022 0.00012 -0.00014 20 3PZ 0.00001 0.00018 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 -0.00001 0.00050 0.00083 22 2S -0.00001 0.00000 0.00027 -0.00153 -0.00245 23 3PX 0.00000 0.00000 0.00030 0.00044 0.00090 24 3PY 0.00000 0.00000 0.00005 0.00010 0.00007 25 3PZ -0.00002 -0.00014 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00084 0.00008 0.00009 27 2S 0.00001 0.00001 0.00256 0.00074 -0.00165 28 3PX 0.00000 0.00000 0.00012 0.00001 -0.00003 29 3PY 0.00000 0.00000 0.00028 0.00004 0.00002 30 3PZ 0.00017 0.00018 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00000 0.00003 -0.00031 0.00141 32 2S 0.00000 0.00000 0.00011 0.00093 -0.00374 33 2PX 0.00000 0.00000 -0.00020 -0.00004 -0.00149 34 2PY 0.00000 0.00000 -0.00070 0.00052 -0.00197 35 2PZ 0.00052 0.00055 0.00000 0.00000 -0.00001 36 3S -0.00001 -0.00001 -0.00138 -0.00370 0.01371 37 3PX 0.00001 -0.00001 0.00075 0.00218 0.00247 38 3PY 0.00000 0.00001 0.00370 -0.00152 0.00319 39 3PZ -0.00146 -0.00155 -0.00001 0.00000 0.00001 40 4XX 0.00000 0.00000 -0.00006 0.00092 -0.00301 41 4YY 0.00000 0.00000 -0.00042 0.00000 -0.00123 42 4ZZ 0.00000 0.00000 -0.00001 0.00009 -0.00028 43 4XY 0.00000 0.00000 -0.00038 0.00004 0.00081 44 4XZ 0.00019 -0.00014 0.00000 0.00000 0.00000 45 4YZ -0.00002 0.00012 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00110 -0.00094 -0.00053 47 2S 0.00000 0.00000 -0.00296 0.00231 0.00128 48 2PX 0.00000 0.00000 0.00235 -0.00112 -0.00005 49 2PY 0.00000 0.00000 0.00002 0.00068 0.00000 50 2PZ 0.00055 0.00011 0.00000 0.00000 0.00000 51 3S -0.00001 0.00001 0.01047 -0.00864 -0.00527 52 3PX 0.00000 -0.00001 -0.00540 -0.00009 -0.00333 53 3PY -0.00001 0.00000 -0.00154 -0.00334 0.00156 54 3PZ -0.00153 -0.00036 0.00000 -0.00001 -0.00001 55 4XX 0.00000 0.00000 -0.00127 0.00016 -0.00025 56 4YY 0.00000 0.00000 -0.00235 0.00223 0.00124 57 4ZZ 0.00000 0.00000 -0.00027 0.00008 0.00000 58 4XY 0.00000 0.00000 0.00054 -0.00011 -0.00066 59 4XZ -0.00003 -0.00003 0.00000 0.00000 0.00000 60 4YZ -0.00018 -0.00001 0.00000 0.00000 0.00000 61 9 N 1S 0.00000 0.00000 0.00057 0.00134 0.00020 62 2S 0.00000 0.00000 -0.00157 -0.00349 -0.00036 63 2PX 0.00000 0.00000 -0.00106 -0.00194 -0.00081 64 2PY 0.00000 0.00000 0.00126 0.00074 0.00020 65 2PZ 0.00008 0.00054 0.00000 -0.00001 0.00000 66 3S 0.00001 -0.00001 0.00521 0.01316 0.00069 67 3PX 0.00000 -0.00001 0.00171 0.00181 0.00362 68 3PY 0.00000 -0.00001 -0.00523 0.00026 -0.00003 69 3PZ -0.00029 -0.00153 0.00000 0.00001 0.00000 70 4XX 0.00000 0.00000 -0.00150 -0.00257 -0.00014 71 4YY 0.00000 0.00000 -0.00068 -0.00110 -0.00061 72 4ZZ 0.00000 0.00000 -0.00019 -0.00020 -0.00002 73 4XY 0.00000 0.00000 0.00002 -0.00136 -0.00005 74 4XZ 0.00002 -0.00011 0.00000 0.00000 0.00000 75 4YZ -0.00001 -0.00015 0.00000 0.00000 0.00000 76 10 Al 1S 0.00000 0.00000 0.00000 -0.00004 0.00002 77 2S 0.00001 0.00000 -0.00059 -0.00029 -0.00034 78 2PX -0.00137 -0.00005 0.05111 -0.19751 0.71395 79 2PY 0.00183 0.00005 -0.46799 0.43501 -0.09903 80 2PZ 0.99168 0.02982 0.00093 -0.00109 0.00117 81 3S 0.00000 0.00001 -0.00308 -0.00209 -0.00141 82 3PX -0.00004 -0.00001 0.00111 -0.00651 0.02759 83 3PY 0.00006 -0.00001 -0.01869 0.01458 -0.00261 84 3PZ 0.03089 0.00107 0.00004 -0.00003 0.00004 85 4S -0.00001 0.00000 -0.00033 0.00444 -0.00101 86 4PX 0.00002 0.00000 -0.00003 -0.00056 -0.00613 87 4PY -0.00002 0.00000 0.00459 -0.00028 -0.00092 88 4PZ -0.00957 0.00090 -0.00001 0.00000 -0.00001 89 5XX 0.00000 0.00000 0.00045 -0.00023 -0.00207 90 5YY 0.00000 0.00000 -0.00129 0.00019 0.00110 91 5ZZ 0.00000 0.00000 -0.00012 -0.00020 0.00003 92 5XY 0.00000 0.00000 -0.00066 -0.00018 0.00032 93 5XZ -0.00007 -0.00036 0.00000 0.00000 0.00000 94 5YZ 0.00012 -0.00004 0.00000 0.00000 0.00000 95 11 Al 1S 0.00000 0.00000 -0.00002 0.00003 0.00003 96 2S 0.00000 0.00001 -0.00069 0.00015 -0.00021 97 2PX -0.00007 0.00227 -0.17743 -0.23935 -0.58779 98 2PY -0.00002 0.00026 -0.13356 -0.34559 0.21314 99 2PZ -0.03022 0.99195 0.00044 0.00065 0.00130 100 3S 0.00001 0.00000 -0.00388 0.00107 -0.00071 101 3PX 0.00000 0.00007 -0.00777 -0.00770 -0.02127 102 3PY -0.00001 0.00001 -0.00609 -0.01406 0.00944 103 3PZ -0.00080 0.03090 0.00002 0.00002 0.00004 104 4S 0.00001 -0.00001 0.00149 -0.00318 -0.00321 105 4PX 0.00000 -0.00003 0.00342 -0.00041 0.00267 106 4PY 0.00000 0.00000 0.00179 0.00313 -0.00285 107 4PZ 0.00149 -0.00952 0.00000 0.00000 -0.00001 108 5XX 0.00000 0.00000 0.00011 0.00025 -0.00043 109 5YY 0.00000 0.00000 -0.00090 -0.00005 -0.00003 110 5ZZ 0.00000 0.00000 -0.00021 0.00009 0.00004 111 5XY 0.00000 0.00000 -0.00054 -0.00136 0.00125 112 5XZ 0.00022 0.00015 0.00000 0.00000 0.00000 113 5YZ -0.00029 0.00001 0.00000 0.00000 0.00000 114 12 Al 1S 0.00000 0.00000 0.00004 0.00002 -0.00004 115 2S 0.00000 0.00000 -0.00048 0.00003 -0.00058 116 2PX -0.00002 -0.00002 0.20084 0.75972 0.14399 117 2PY -0.00006 -0.00003 0.81997 -0.03352 -0.22852 118 2PZ 0.02715 0.01484 0.00189 0.00061 -0.00036 119 3S 0.00001 0.00001 -0.00191 0.00052 -0.00353 120 3PX 0.00001 -0.00001 0.00681 0.02957 0.00607 121 3PY 0.00000 0.00000 0.03011 -0.00253 -0.00686 122 3PZ 0.00098 0.00060 0.00007 0.00002 0.00000 123 4S 0.00000 0.00000 -0.00248 -0.00133 0.00338 124 4PX 0.00000 0.00000 -0.00035 -0.00740 -0.00289 125 4PY 0.00001 0.00000 -0.00464 0.00253 -0.00117 126 4PZ 0.00087 0.00106 -0.00001 0.00000 0.00000 127 5XX 0.00000 0.00000 -0.00052 -0.00164 -0.00082 128 5YY 0.00000 0.00000 -0.00084 0.00131 0.00035 129 5ZZ 0.00000 0.00000 0.00006 0.00010 -0.00025 130 5XY 0.00000 0.00000 0.00056 -0.00166 -0.00009 131 5XZ 0.00023 -0.00036 0.00000 0.00000 0.00000 132 5YZ -0.00029 -0.00005 0.00000 0.00000 0.00000 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -2.66569 -2.66568 -2.66567 -0.79772 -0.78094 1 1 H 1S -0.00100 0.00028 -0.00069 0.00660 0.00051 2 2S 0.00330 -0.00096 0.00228 -0.00152 -0.00011 3 3PX 0.00041 -0.00018 0.00034 -0.00093 0.00055 4 3PY -0.00068 0.00008 -0.00039 0.00124 0.00056 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00014 0.00080 -0.00028 0.09658 0.13612 7 2S -0.00014 0.00246 -0.00084 0.02112 0.03230 8 3PX 0.00005 -0.00019 0.00007 -0.01009 -0.01448 9 3PY -0.00022 -0.00008 0.00001 -0.00120 -0.00161 10 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 11 3 H 1S 0.00054 0.00079 0.00034 0.00659 0.00426 12 2S -0.00178 -0.00266 -0.00113 -0.00152 -0.00096 13 3PX -0.00007 -0.00027 -0.00009 -0.00061 0.00001 14 3PY -0.00041 -0.00048 -0.00023 -0.00143 -0.00112 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00072 -0.00023 0.00078 0.09650 -0.01451 17 2S 0.00209 -0.00028 0.00266 0.02108 -0.00344 18 3PX 0.00017 -0.00018 0.00003 0.00607 -0.00072 19 3PY -0.00011 -0.00006 -0.00025 -0.00813 0.00140 20 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 21 5 H 1S 0.00045 -0.00137 0.00035 0.00660 -0.00477 22 2S -0.00147 0.00444 -0.00115 -0.00152 0.00109 23 3PX 0.00036 -0.00112 0.00029 0.00154 -0.00118 24 3PY 0.00002 -0.00018 -0.00010 0.00018 0.00019 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00059 -0.00097 -0.00050 0.09661 -0.12158 27 2S -0.00199 -0.00297 -0.00182 0.02111 -0.02884 28 3PX -0.00007 -0.00020 0.00014 0.00401 -0.00499 29 3PY -0.00015 -0.00021 -0.00021 0.00934 -0.01201 30 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00003 31 7 N 1S 0.00046 0.00049 0.00047 -0.11753 0.13740 32 2S -0.00069 -0.00052 -0.00084 0.23741 -0.28421 33 2PX -0.00070 -0.00140 0.00352 -0.01017 0.02172 34 2PY 0.00015 0.00080 -0.00180 -0.02368 0.04057 35 2PZ 0.00000 0.00000 0.00000 0.00021 -0.00025 36 3S 0.00215 0.00141 0.00281 0.25647 -0.28143 37 3PX 0.00177 -0.00169 -0.00443 -0.00007 0.01306 38 3PY -0.00323 -0.00392 0.00009 -0.00016 0.01242 39 3PZ 0.00001 0.00001 0.00001 0.00010 -0.00010 40 4XX -0.00074 -0.00157 0.00027 0.00275 -0.00093 41 4YY -0.00006 0.00100 -0.00121 0.00189 -0.00179 42 4ZZ 0.00012 0.00022 0.00007 -0.00924 0.00916 43 4XY 0.00065 -0.00008 0.00179 -0.00052 0.00178 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 46 8 N 1S -0.00009 -0.00060 0.00016 -0.11750 -0.15383 47 2S 0.00047 0.00062 -0.00016 0.23734 0.31820 48 2PX 0.00016 0.00001 -0.00010 0.02559 0.05065 49 2PY -0.00414 -0.00092 0.00060 0.00302 0.00882 50 2PZ 0.00000 0.00000 0.00000 0.00021 0.00028 51 3S -0.00199 -0.00131 0.00035 0.25641 0.31510 52 3PX 0.00074 -0.00348 0.00146 0.00015 0.01782 53 3PY 0.00379 0.00026 -0.00190 0.00001 0.00720 54 3PZ 0.00000 -0.00001 0.00000 0.00010 0.00012 55 4XX -0.00021 -0.00046 0.00014 0.00172 0.00086 56 4YY 0.00067 0.00137 -0.00035 0.00292 0.00218 57 4ZZ 0.00010 -0.00024 0.00007 -0.00924 -0.01025 58 4XY 0.00202 0.00025 0.00010 -0.00016 -0.00134 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 60 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.00038 -0.00020 -0.00064 -0.11741 0.01640 62 2S 0.00026 0.00071 0.00100 0.23716 -0.03392 63 2PX 0.00119 -0.00191 -0.00199 -0.01541 0.00868 64 2PY 0.00107 -0.00214 -0.00178 0.02062 -0.00034 65 2PZ 0.00000 0.00000 0.00000 0.00021 -0.00003 66 3S -0.00028 -0.00270 -0.00316 0.25618 -0.03360 67 3PX 0.00021 -0.00022 0.00470 -0.00012 0.01092 68 3PY -0.00399 0.00207 -0.00011 0.00015 0.00568 69 3PZ -0.00001 0.00000 -0.00001 0.00010 -0.00001 70 4XX 0.00090 -0.00102 -0.00004 0.00249 0.00206 71 4YY -0.00050 0.00183 0.00119 0.00215 -0.00238 72 4ZZ -0.00021 0.00011 -0.00015 -0.00923 0.00109 73 4XY 0.00052 0.00057 0.00126 0.00068 -0.00088 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 10 Al 1S -0.00003 0.00001 -0.00002 0.01272 0.00091 77 2S 0.00007 0.00013 0.00012 -0.06424 -0.00452 78 2PX 0.15685 0.45194 -0.45072 0.01727 -0.04733 79 2PY 0.71951 0.20984 0.06068 -0.02311 -0.03773 80 2PZ -0.00110 0.00024 -0.00073 0.00004 0.00000 81 3S -0.00046 0.00094 0.00000 0.09904 0.00751 82 3PX 0.00683 0.01433 -0.01737 -0.01892 0.06723 83 3PY 0.02658 0.00659 0.00147 0.02530 0.05302 84 3PZ -0.00004 0.00001 -0.00003 -0.00004 0.00000 85 4S -0.00044 -0.00047 -0.00142 -0.00293 -0.00199 86 4PX -0.00440 -0.00309 0.00483 0.00750 -0.00375 87 4PY -0.00562 -0.00261 0.00158 -0.01004 -0.00508 88 4PZ 0.00001 0.00000 0.00000 0.00002 0.00000 89 5XX -0.00046 -0.00016 0.00148 0.00439 -0.02807 90 5YY 0.00190 -0.00001 -0.00019 -0.00171 0.02818 91 5ZZ -0.00022 0.00010 -0.00016 -0.01816 -0.00133 92 5XY 0.00051 0.00010 -0.00014 0.01187 0.01056 93 5XZ 0.00000 0.00000 0.00000 0.00001 -0.00005 94 5YZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 95 11 Al 1S 0.00002 -0.00004 0.00001 0.01272 -0.00848 96 2S 0.00002 0.00020 -0.00003 -0.06422 0.04234 97 2PX -0.22043 0.65605 -0.26524 -0.02865 0.02072 98 2PY -0.02089 0.35394 0.82146 -0.00337 -0.02286 99 2PZ 0.00051 -0.00159 0.00039 0.00004 -0.00003 100 3S 0.00048 -0.00007 0.00014 0.09900 -0.07033 101 3PX -0.00737 0.02363 -0.00958 0.03138 -0.02511 102 3PY -0.00346 0.01244 0.03021 0.00369 0.03283 103 3PZ 0.00002 -0.00006 0.00001 -0.00004 0.00003 104 4S -0.00056 -0.00053 0.00025 -0.00291 0.01858 105 4PX 0.00032 -0.00272 0.00180 -0.01243 0.01732 106 4PY 0.00195 -0.00294 -0.00948 -0.00147 -0.00047 107 4PZ 0.00000 0.00001 0.00000 0.00002 -0.00001 108 5XX -0.00004 0.00076 -0.00058 -0.00907 0.00384 109 5YY -0.00040 0.00125 0.00005 0.01176 -0.00477 110 5ZZ 0.00010 -0.00027 0.00008 -0.01815 0.01248 111 5XY -0.00088 0.00036 0.00167 -0.00290 0.01578 112 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 113 5YZ 0.00001 0.00000 0.00000 0.00000 -0.00002 114 12 Al 1S 0.00001 0.00002 0.00001 0.01271 0.00757 115 2S -0.00008 0.00000 -0.00009 -0.06419 -0.03783 116 2PX -0.42995 0.37386 0.14282 0.01136 -0.02618 117 2PY 0.45513 0.19967 0.10419 0.02650 0.02863 118 2PZ 0.00056 0.00074 0.00034 0.00004 0.00002 119 3S 0.00006 0.00074 -0.00014 0.09895 0.06282 120 3PX -0.01523 0.01187 0.00737 -0.01246 0.03852 121 3PY 0.01634 0.00768 0.00296 -0.02903 -0.03703 122 3PZ 0.00002 0.00003 0.00001 -0.00004 -0.00002 123 4S 0.00101 0.00124 0.00116 -0.00288 -0.01659 124 4PX 0.00562 -0.00243 -0.00299 0.00493 0.00279 125 4PY -0.00373 -0.00023 0.00025 0.01148 0.01545 126 4PZ 0.00000 0.00000 0.00000 0.00002 0.00001 127 5XX -0.00002 -0.00060 -0.00101 0.00872 -0.00757 128 5YY -0.00096 -0.00070 0.00025 -0.00603 0.00840 129 5ZZ 0.00013 0.00022 0.00008 -0.01814 -0.01115 130 5XY 0.00065 0.00016 -0.00056 -0.00897 -0.01926 131 5XZ 0.00000 0.00000 0.00000 0.00001 -0.00003 132 5YZ 0.00000 0.00000 0.00000 0.00001 0.00002 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.78094 -0.46987 -0.42723 -0.42721 -0.38549 1 1 H 1S -0.00521 -0.01109 -0.04241 -0.07018 0.04207 2 2S 0.00118 -0.01875 -0.03851 -0.06370 0.03264 3 3PX 0.00081 0.00014 0.00206 0.00330 -0.00241 4 3PY -0.00096 -0.00018 -0.00266 -0.00448 0.00128 5 3PZ 0.00000 0.00000 0.00001 0.00001 -0.00001 6 2 H 1S -0.06177 0.15182 0.16090 -0.00326 0.14952 7 2S -0.01466 0.10267 0.10814 -0.00219 0.11898 8 3PX 0.00653 -0.00741 -0.00537 -0.00065 -0.00297 9 3PY 0.00102 -0.00088 -0.00051 0.00637 0.00070 10 3PZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 11 3 H 1S 0.00305 -0.01109 -0.03954 0.07183 0.06895 12 2S -0.00069 -0.01877 -0.03592 0.06523 0.05349 13 3PX -0.00087 0.00009 0.00129 -0.00222 -0.00250 14 3PY -0.00042 0.00021 0.00286 -0.00525 -0.00332 15 3PZ 0.00000 0.00000 0.00001 -0.00001 -0.00001 16 4 H 1S 0.14883 0.15175 -0.08330 -0.13772 -0.05669 17 2S 0.03530 0.10268 -0.05600 -0.09260 -0.04511 18 3PX 0.00955 0.00447 -0.00606 -0.00011 0.00493 19 3PY -0.01274 -0.00598 -0.00104 0.00568 0.00504 20 3PZ -0.00003 -0.00002 0.00001 0.00002 0.00000 21 5 H 1S 0.00217 -0.01108 0.08196 -0.00164 -0.11103 22 2S -0.00050 -0.01874 0.07440 -0.00149 -0.08615 23 3PX 0.00043 -0.00022 0.00646 -0.00012 -0.00644 24 3PY 0.00077 -0.00003 0.00076 -0.00008 -0.00094 25 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00002 26 6 H 1S -0.08693 0.15178 -0.07770 0.14096 -0.09287 27 2S -0.02062 0.10266 -0.05222 0.09475 -0.07390 28 3PX -0.00387 0.00294 -0.00618 -0.00097 0.00475 29 3PY -0.00846 0.00686 -0.00018 0.00556 -0.00398 30 3PZ 0.00002 -0.00002 0.00001 -0.00002 0.00001 31 7 N 1S 0.09823 0.00572 -0.00927 0.01681 -0.02659 32 2S -0.20320 -0.00965 0.01702 -0.03088 0.05884 33 2PX 0.00787 -0.10229 -0.11716 -0.19038 0.22142 34 2PY 0.03230 -0.23816 0.19705 -0.18444 0.09630 35 2PZ -0.00018 0.00027 -0.00015 0.00028 -0.00027 36 3S -0.20119 -0.01687 0.03719 -0.06747 0.07883 37 3PX -0.00445 -0.04833 -0.07472 -0.11118 0.12001 38 3PY 0.01481 -0.11253 0.11374 -0.10036 0.04915 39 3PZ -0.00007 0.00014 -0.00009 0.00017 -0.00020 40 4XX -0.00276 -0.00577 -0.00112 -0.00534 -0.00093 41 4YY 0.00082 0.00180 -0.00019 0.00772 -0.00477 42 4ZZ 0.00654 -0.00273 0.00085 -0.00155 0.00155 43 4XY -0.00103 0.00460 -0.00664 0.00396 -0.00371 44 4XZ 0.00000 -0.00002 -0.00002 -0.00004 0.00004 45 4YZ 0.00001 -0.00005 0.00004 -0.00005 0.00003 46 8 N 1S 0.06981 0.00573 0.01918 -0.00039 0.04280 47 2S -0.14440 -0.00966 -0.03525 0.00072 -0.09475 48 2PX -0.02386 0.25747 0.27676 -0.03052 0.27773 49 2PY 0.00339 0.03051 0.03711 0.20950 0.06218 50 2PZ -0.00013 0.00027 0.00032 -0.00001 0.00043 51 3S -0.14298 -0.01688 -0.07698 0.00155 -0.12689 52 3PX -0.00967 0.12169 0.15394 -0.01838 0.14602 53 3PY 0.01004 0.01443 0.02089 0.12834 0.03338 54 3PZ -0.00005 0.00014 0.00020 0.00000 0.00032 55 4XX 0.00021 0.00337 0.00914 0.00096 0.01027 56 4YY -0.00160 -0.00733 -0.00641 -0.00102 -0.00110 57 4ZZ 0.00465 -0.00272 -0.00177 0.00004 -0.00250 58 4XY -0.00230 0.00148 0.00204 -0.00556 0.00175 59 4XZ -0.00001 0.00006 0.00007 -0.00001 0.00006 60 4YZ 0.00000 0.00001 0.00001 0.00004 0.00001 61 9 N 1S -0.16819 0.00571 -0.00993 -0.01642 -0.01622 62 2S 0.34790 -0.00967 0.01824 0.03017 0.03591 63 2PX -0.03306 -0.15508 -0.05859 0.23074 0.22001 64 2PY 0.04536 0.20761 -0.22417 -0.12594 0.03036 65 2PZ 0.00031 0.00027 -0.00017 -0.00028 -0.00017 66 3S 0.34452 -0.01673 0.03986 0.06588 0.04812 67 3PX -0.01119 -0.07320 -0.04074 0.13325 0.11936 68 3PY 0.01697 0.09801 -0.13075 -0.06636 0.01870 69 3PZ 0.00013 0.00014 -0.00010 -0.00017 -0.00012 70 4XX 0.00217 -0.00355 -0.00356 0.00321 -0.00202 71 4YY 0.00116 -0.00044 0.00216 -0.00553 -0.00145 72 4ZZ -0.01121 -0.00274 0.00092 0.00152 0.00095 73 4XY 0.00103 -0.00608 0.00594 0.00672 0.00278 74 4XZ -0.00001 -0.00003 -0.00001 0.00005 0.00004 75 4YZ 0.00002 0.00005 -0.00005 -0.00003 0.00000 76 10 Al 1S -0.00926 -0.01532 -0.01802 -0.02981 0.00760 77 2S 0.04626 0.07530 0.09095 0.15046 -0.03754 78 2PX -0.01642 -0.02695 -0.00664 -0.01050 0.04723 79 2PY 0.01212 0.03610 0.00845 0.01434 0.05755 80 2PZ -0.00003 -0.00007 -0.00004 -0.00006 -0.00003 81 3S -0.07685 -0.16318 -0.18879 -0.31234 0.08377 82 3PX 0.02047 0.05204 0.00340 0.01191 -0.09345 83 3PY -0.01345 -0.06971 -0.01037 -0.01246 -0.12051 84 3PZ 0.00003 0.00011 0.00004 0.00006 0.00006 85 4S 0.02033 -0.01034 -0.03120 -0.05165 0.00859 86 4PX -0.01168 0.00298 0.01161 -0.00913 0.02714 87 4PY 0.01466 -0.00397 0.01062 -0.00358 -0.00565 88 4PZ -0.00002 0.00001 0.00000 0.00000 0.00004 89 5XX -0.00556 0.00611 0.02285 0.00022 0.04870 90 5YY 0.00455 -0.00428 -0.01002 0.02103 -0.05147 91 5ZZ 0.01364 0.01933 0.02311 0.03822 -0.00831 92 5XY -0.00799 0.02025 -0.00651 0.00209 -0.01348 93 5XZ -0.00001 -0.00003 0.00000 -0.00005 0.00012 94 5YZ 0.00001 0.00004 0.00005 0.00005 0.00006 95 11 Al 1S 0.00386 -0.01532 0.03482 -0.00070 -0.02007 96 2S -0.01926 0.07526 -0.17578 0.00353 0.09907 97 2PX -0.00156 0.04473 -0.02066 0.00038 -0.04806 98 2PY -0.05592 0.00530 -0.00243 0.00038 0.00516 99 2PZ 0.00001 -0.00007 0.00007 0.00000 0.00008 100 3S 0.03198 -0.16309 0.36485 -0.00731 -0.22106 101 3PX 0.00030 -0.08641 0.01993 -0.00089 0.10910 102 3PY 0.07889 -0.01026 0.00244 0.00396 -0.00913 103 3PZ -0.00001 0.00011 -0.00007 0.00000 -0.00016 104 4S -0.00846 -0.01035 0.06037 -0.00125 -0.02261 105 4PX -0.00710 -0.00493 -0.00293 0.00219 0.05413 106 4PY -0.00641 -0.00058 -0.00071 -0.01816 0.00918 107 4PZ 0.00001 0.00001 0.00001 0.00000 -0.00010 108 5XX -0.00938 -0.01691 -0.01385 -0.00447 0.01319 109 5YY 0.00980 0.01868 -0.01094 0.00496 -0.00590 110 5ZZ -0.00567 0.01931 -0.04465 0.00090 0.02193 111 5XY 0.02946 -0.00495 0.00008 0.02277 -0.00645 112 5XZ 0.00000 0.00005 -0.00008 0.00001 0.00006 113 5YZ -0.00005 0.00001 -0.00001 -0.00003 0.00003 114 12 Al 1S 0.00542 -0.01532 -0.01680 0.03051 0.01246 115 2S -0.02708 0.07530 0.08480 -0.15401 -0.06153 116 2PX 0.04993 -0.01777 -0.00421 0.00703 0.04493 117 2PY -0.00899 -0.04139 -0.00911 0.01679 -0.05113 118 2PZ 0.00002 -0.00007 -0.00003 0.00006 -0.00005 119 3S 0.04498 -0.16316 -0.17599 0.31969 0.13732 120 3PX -0.06957 0.03436 0.00055 -0.00872 -0.08858 121 3PY 0.01521 0.07997 0.01030 -0.01536 0.11051 122 3PZ -0.00002 0.00011 0.00003 -0.00006 0.00010 123 4S -0.01187 -0.01047 -0.02918 0.05294 0.01402 124 4PX 0.00886 0.00200 0.01418 0.00911 0.02780 125 4PY 0.00812 0.00463 -0.00759 -0.00111 0.02516 126 4PZ 0.00001 0.00001 0.00000 0.00000 0.00006 127 5XX 0.02107 0.01348 0.01839 -0.00291 0.03281 128 5YY -0.02047 -0.01171 -0.00643 -0.01881 -0.03733 129 5ZZ -0.00798 0.01933 0.02155 -0.03913 -0.01362 130 5XY 0.01525 -0.01533 0.01470 0.00674 0.03058 131 5XZ 0.00004 -0.00002 0.00001 0.00004 0.00012 132 5YZ -0.00001 -0.00005 -0.00005 0.00006 -0.00001 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.38548 -0.33888 -0.32821 -0.29127 -0.29127 1 1 H 1S -0.10389 0.17766 -0.00001 -0.10005 0.20229 2 2S -0.08061 0.18696 -0.00001 -0.11896 0.24053 3 3PX 0.00326 -0.00426 -0.00149 0.00051 -0.00293 4 3PY -0.00516 0.00570 -0.00111 -0.00226 0.00315 5 3PZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 6 2 H 1S -0.02090 0.00189 -0.00001 0.02622 -0.00168 7 2S -0.01663 0.00338 0.00000 0.03576 -0.00230 8 3PX -0.00048 0.00059 -0.00126 -0.00086 -0.00110 9 3PY 0.00744 0.00007 0.01062 0.00053 0.00975 10 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 11 3 H 1S 0.08836 0.17768 0.00000 -0.12516 -0.18778 12 2S 0.06857 0.18698 0.00000 -0.14880 -0.22324 13 3PX -0.00133 -0.00281 0.00171 0.00024 0.00210 14 3PY -0.00506 -0.00654 -0.00073 0.00278 0.00342 15 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00001 16 4 H 1S 0.14002 0.00189 0.00000 -0.01164 0.02354 17 2S 0.11143 0.00339 0.00000 -0.01588 0.03211 18 3PX 0.00387 -0.00035 -0.00856 0.00685 0.00392 19 3PY -0.00047 0.00047 -0.00640 0.00555 0.00204 20 3PZ -0.00001 0.00001 0.00000 0.00001 -0.00001 21 5 H 1S 0.01549 0.17768 0.00005 0.22521 -0.01450 22 2S 0.01203 0.18696 0.00006 0.26774 -0.01723 23 3PX 0.00105 0.00707 -0.00022 0.00474 -0.00018 24 3PY -0.00113 0.00084 0.00184 0.00049 -0.00108 25 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 26 6 H 1S -0.11907 0.00186 0.00001 -0.01457 -0.02185 27 2S -0.09475 0.00335 0.00001 -0.01988 -0.02982 28 3PX -0.00515 -0.00023 0.00982 0.00734 -0.00527 29 3PY -0.00027 -0.00054 -0.00422 -0.00363 0.00154 30 3PZ 0.00001 0.00001 0.00000 0.00001 0.00002 31 7 N 1S -0.03409 0.02004 0.00000 -0.00014 -0.00021 32 2S 0.07545 -0.04767 -0.00001 -0.00104 -0.00155 33 2PX -0.02958 -0.01092 0.28850 0.23429 -0.13828 34 2PY 0.25806 -0.02536 -0.12390 -0.07783 0.09354 35 2PZ -0.00034 0.00046 0.00000 0.00024 0.00039 36 3S 0.10104 -0.05853 -0.00001 0.00471 0.00701 37 3PX -0.01830 -0.00123 0.15492 0.13884 -0.08135 38 3PY 0.13694 -0.00280 -0.06653 -0.04535 0.05633 39 3PZ -0.00025 0.00034 0.00000 0.00019 0.00030 40 4XX 0.00004 0.00450 -0.00248 0.00181 0.00099 41 4YY -0.00734 -0.00179 0.00248 -0.00296 -0.00270 42 4ZZ 0.00199 0.00003 0.00000 0.00007 0.00010 43 4XY -0.00341 -0.00383 -0.00272 -0.00105 -0.00348 44 4XZ 0.00000 0.00000 0.00004 0.00002 -0.00001 45 4YZ 0.00005 0.00000 -0.00002 0.00000 0.00001 46 8 N 1S -0.00598 0.02005 0.00000 0.00026 -0.00001 47 2S 0.01325 -0.04768 0.00000 0.00186 -0.00012 48 2PX -0.06374 0.02746 -0.03696 0.03516 -0.03712 49 2PY 0.20161 0.00323 0.31180 0.02327 0.29272 50 2PZ -0.00006 0.00045 0.00000 -0.00025 0.00015 51 3S 0.01774 -0.05854 0.00003 -0.00847 0.00051 52 3PX -0.03409 0.00307 -0.01985 0.02211 -0.02203 53 3PY 0.11086 0.00036 0.16746 0.01391 0.17312 54 3PZ -0.00004 0.00034 0.00000 -0.00019 0.00011 55 4XX -0.00168 -0.00308 -0.00080 0.00508 -0.00002 56 4YY 0.00040 0.00580 0.00080 -0.00301 -0.00012 57 4ZZ 0.00035 0.00003 0.00000 -0.00012 0.00001 58 4XY 0.00093 -0.00123 0.00383 0.00102 -0.00156 59 4XZ -0.00001 0.00000 -0.00001 0.00001 0.00000 60 4YZ 0.00003 0.00000 0.00004 0.00000 0.00002 61 9 N 1S 0.04007 0.02005 0.00000 -0.00011 0.00024 62 2S -0.08870 -0.04769 -0.00001 -0.00083 0.00167 63 2PX -0.09557 -0.01653 -0.25154 0.22235 0.08478 64 2PY 0.25952 0.02218 -0.18788 0.14522 0.10553 65 2PZ 0.00041 0.00045 0.00000 0.00021 -0.00016 66 3S -0.11884 -0.05852 -0.00003 0.00376 -0.00762 67 3PX -0.04880 -0.00182 -0.13509 0.13186 0.04941 68 3PY 0.13760 0.00246 -0.10090 0.08540 0.06337 69 3PZ 0.00030 0.00034 0.00000 0.00016 -0.00012 70 4XX 0.00235 0.00265 0.00328 0.00120 0.00043 71 4YY 0.00622 0.00006 -0.00328 -0.00212 0.00142 72 4ZZ -0.00234 0.00003 0.00000 0.00006 -0.00011 73 4XY -0.00597 0.00506 -0.00112 0.00165 -0.00431 74 4XZ -0.00003 0.00000 -0.00004 0.00002 0.00000 75 4YZ 0.00006 0.00000 -0.00003 0.00001 0.00001 76 10 Al 1S -0.01877 0.01704 0.00000 0.00012 -0.00024 77 2S 0.09268 -0.08635 0.00000 -0.00137 0.00277 78 2PX 0.04982 -0.04574 0.08471 0.06978 -0.03972 79 2PY -0.01783 0.06124 0.06326 -0.00942 0.09474 80 2PZ 0.00007 -0.00026 0.00000 0.00015 -0.00036 81 3S -0.20680 0.17842 0.00001 0.00310 -0.00625 82 3PX -0.10773 0.10231 -0.17793 -0.14856 0.08457 83 3PY 0.04482 -0.13697 -0.13287 0.02005 -0.20170 84 3PZ -0.00015 0.00056 0.00000 -0.00031 0.00077 85 4S -0.02116 0.07845 0.00001 0.00885 -0.01791 86 4PX -0.02475 0.01734 -0.02878 -0.04216 0.03905 87 4PY 0.04558 -0.02321 -0.02149 0.01817 -0.07124 88 4PZ -0.00009 0.00016 0.00000 -0.00010 0.00027 89 5XX 0.02120 -0.01197 0.03420 0.02534 -0.00550 90 5YY -0.01442 0.00367 -0.03421 -0.02866 0.01218 91 5ZZ 0.02050 -0.01251 -0.00001 -0.00570 0.01152 92 5XY -0.01507 -0.03051 -0.01169 0.02819 -0.07263 93 5XZ 0.00001 0.00003 0.00012 -0.00002 0.00007 94 5YZ 0.00008 -0.00005 0.00009 0.00007 -0.00007 95 11 Al 1S 0.00280 0.01705 0.00000 -0.00026 0.00002 96 2S -0.01382 -0.08635 -0.00002 0.00308 -0.00020 97 2PX -0.00255 0.07591 0.01247 0.10977 -0.01368 98 2PY 0.07745 0.00901 -0.10499 0.01666 0.05475 99 2PZ -0.00001 -0.00026 0.00000 -0.00038 0.00000 100 3S 0.03082 0.17844 0.00004 -0.00695 0.00045 101 3PX 0.00361 -0.16980 -0.02619 -0.23372 0.02913 102 3PY -0.15771 -0.02016 0.22052 -0.03546 -0.11654 103 3PZ 0.00002 0.00056 0.00000 0.00082 0.00001 104 4S 0.00319 0.07840 0.00001 -0.01997 0.00127 105 4PX -0.00988 -0.02882 -0.00424 -0.08878 0.00873 106 4PY 0.01859 -0.00341 0.03567 -0.01219 -0.02465 107 4PZ 0.00001 0.00016 0.00000 0.00029 0.00001 108 5XX 0.01123 0.02263 -0.00833 0.07204 0.00032 109 5YY -0.01225 -0.03096 0.00834 -0.06461 -0.00080 110 5ZZ -0.00306 -0.01252 0.00000 0.01282 -0.00083 111 5XY -0.06190 0.00743 0.04006 0.01736 -0.02492 112 5XZ -0.00003 -0.00006 0.00002 -0.00012 0.00002 113 5YZ 0.00014 -0.00001 -0.00015 -0.00001 0.00003 114 12 Al 1S 0.01597 0.01705 0.00000 0.00015 0.00022 115 2S -0.07883 -0.08635 0.00000 -0.00171 -0.00257 116 2PX -0.05885 -0.03015 -0.09714 0.06723 0.00793 117 2PY -0.01555 -0.07024 0.04171 0.03825 0.09729 118 2PZ -0.00006 -0.00026 0.00000 0.00018 0.00027 119 3S 0.17590 0.17846 -0.00001 0.00386 0.00578 120 3PX 0.12328 0.06745 0.20403 -0.14313 -0.01689 121 3PY 0.03997 0.15713 -0.08761 -0.08145 -0.20714 122 3PZ 0.00013 0.00055 0.00000 -0.00039 -0.00058 123 4S 0.01797 0.07838 -0.00001 0.01115 0.01671 124 4PX 0.00602 0.01144 0.03301 -0.03921 -0.01646 125 4PY 0.04492 0.02668 -0.01417 -0.03739 -0.07429 126 4PZ 0.00008 0.00016 0.00000 -0.00013 -0.00019 127 5XX -0.02322 -0.02313 -0.02586 0.03746 0.02855 128 5YY 0.01744 0.01482 0.02587 -0.04160 -0.03475 129 5ZZ -0.01744 -0.01251 0.00001 -0.00713 -0.01070 130 5XY -0.03240 0.02308 -0.02836 -0.01855 -0.05815 131 5XZ -0.00006 0.00002 -0.00013 -0.00001 -0.00006 132 5YZ 0.00008 0.00005 0.00006 -0.00008 -0.00010 31 32 33 34 35 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.29003 -0.25043 -0.25042 -0.00688 -0.00687 1 1 H 1S -0.00042 -0.00002 0.00029 -0.00005 -0.00004 2 2S -0.00057 -0.00003 0.00044 -0.00039 -0.00037 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 4 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 5 3PZ 0.00135 0.00008 -0.00126 -0.00762 -0.00886 6 2 H 1S 0.00011 0.00007 -0.00004 -0.00001 0.00003 7 2S 0.00003 0.00009 -0.00005 -0.00004 0.00013 8 3PX -0.00002 -0.00003 0.00002 0.00000 0.00000 9 3PY -0.00001 0.00000 0.00001 0.00002 0.00001 10 3PZ 0.00897 0.01284 -0.00636 -0.00131 0.00373 11 3 H 1S -0.00024 -0.00024 -0.00016 0.00004 0.00000 12 2S -0.00035 -0.00036 -0.00024 0.00045 -0.00007 13 3PX 0.00000 0.00000 0.00000 -0.00001 0.00002 14 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 15 3PZ 0.00135 0.00105 0.00070 0.01149 -0.00217 16 4 H 1S 0.00011 0.00000 0.00008 -0.00002 -0.00003 17 2S 0.00003 -0.00001 0.00010 -0.00009 -0.00012 18 3PX 0.00001 0.00000 0.00002 0.00002 -0.00001 19 3PY -0.00002 0.00000 -0.00003 0.00001 -0.00001 20 3PZ 0.00897 -0.00091 0.01430 -0.00258 -0.00299 21 5 H 1S -0.00041 0.00026 -0.00013 -0.00003 0.00006 22 2S -0.00055 0.00039 -0.00019 -0.00022 0.00052 23 3PX -0.00001 0.00000 0.00000 -0.00001 0.00003 24 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 25 3PZ 0.00135 -0.00113 0.00056 -0.00386 0.01103 26 6 H 1S 0.00013 -0.00007 -0.00005 0.00004 -0.00001 27 2S 0.00006 -0.00008 -0.00006 0.00015 -0.00003 28 3PX 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 29 3PY 0.00002 -0.00003 -0.00002 0.00000 0.00001 30 3PZ 0.00897 -0.01193 -0.00794 0.00388 -0.00073 31 7 N 1S 0.00009 -0.00011 -0.00007 0.00012 -0.00003 32 2S -0.00022 0.00027 0.00018 -0.00026 0.00006 33 2PX 0.00012 -0.00012 -0.00030 0.00005 -0.00034 34 2PY 0.00025 -0.00056 -0.00028 0.00028 0.00009 35 2PZ 0.27779 -0.37243 -0.24775 0.16887 -0.03191 36 3S -0.00035 0.00046 0.00030 -0.00076 0.00017 37 3PX 0.00008 -0.00011 -0.00027 0.00011 -0.00022 38 3PY 0.00017 -0.00051 -0.00025 0.00036 0.00002 39 3PZ 0.21719 -0.32485 -0.21610 0.22370 -0.04226 40 4XX -0.00004 0.00003 0.00001 0.00003 -0.00001 41 4YY -0.00001 0.00002 0.00003 0.00000 0.00000 42 4ZZ 0.00006 -0.00008 -0.00005 0.00003 -0.00001 43 4XY 0.00002 0.00001 -0.00001 -0.00002 0.00000 44 4XZ 0.00069 0.00183 -0.00177 -0.00410 -0.01437 45 4YZ 0.00161 0.00046 0.00159 -0.00193 0.00687 46 8 N 1S 0.00009 0.00012 -0.00006 -0.00003 0.00010 47 2S -0.00022 -0.00029 0.00014 0.00006 -0.00023 48 2PX -0.00029 -0.00062 0.00028 0.00006 -0.00029 49 2PY -0.00017 0.00002 0.00021 0.00034 0.00009 50 2PZ 0.27777 0.40081 -0.19859 -0.05698 0.16235 51 3S -0.00034 -0.00049 0.00024 0.00015 -0.00063 52 3PX -0.00019 -0.00056 0.00026 0.00011 -0.00038 53 3PY -0.00010 0.00002 0.00019 0.00021 0.00003 54 3PZ 0.21718 0.34960 -0.17322 -0.07544 0.21506 55 4XX 0.00000 -0.00003 0.00002 0.00000 -0.00001 56 4YY -0.00004 -0.00003 0.00001 -0.00001 0.00004 57 4ZZ 0.00006 0.00008 -0.00004 -0.00001 0.00003 58 4XY 0.00001 -0.00001 -0.00001 0.00000 -0.00001 59 4XZ -0.00174 0.00109 -0.00089 -0.00294 0.00261 60 4YZ -0.00021 0.00134 0.00234 0.01504 0.00570 61 9 N 1S 0.00009 -0.00001 0.00013 -0.00006 -0.00009 62 2S -0.00022 0.00002 -0.00032 0.00014 0.00020 63 2PX 0.00009 0.00013 0.00042 0.00010 -0.00032 64 2PY -0.00033 0.00015 -0.00054 0.00031 0.00003 65 2PZ 0.27766 -0.02838 0.44649 -0.11228 -0.13036 66 3S -0.00034 0.00003 -0.00055 0.00038 0.00058 67 3PX 0.00007 0.00012 0.00038 -0.00003 -0.00029 68 3PY -0.00021 0.00014 -0.00049 0.00030 0.00015 69 3PZ 0.21707 -0.02475 0.38943 -0.14870 -0.17270 70 4XX -0.00003 0.00001 -0.00003 -0.00001 -0.00002 71 4YY -0.00002 -0.00001 -0.00003 0.00000 -0.00001 72 4ZZ 0.00006 -0.00001 0.00009 -0.00002 -0.00002 73 4XY -0.00002 0.00000 0.00000 -0.00002 -0.00002 74 4XZ 0.00105 0.00222 -0.00069 0.01119 -0.00689 75 4YZ -0.00140 0.00155 0.00121 0.00554 -0.00842 76 10 Al 1S 0.00000 0.00000 -0.00002 0.00001 0.00000 77 2S 0.00001 -0.00001 0.00014 -0.00001 0.00001 78 2PX 0.00019 -0.00010 -0.00018 0.00002 -0.00026 79 2PY -0.00029 -0.00010 0.00022 0.00026 0.00009 80 2PZ -0.06474 -0.00346 0.05444 0.09272 0.10785 81 3S -0.00005 0.00001 -0.00017 0.00022 0.00025 82 3PX -0.00041 0.00015 0.00033 -0.00002 0.00071 83 3PY 0.00063 0.00016 -0.00042 -0.00072 -0.00029 84 3PZ 0.14229 0.00749 -0.11776 -0.25735 -0.29938 85 4S -0.00009 0.00002 -0.00033 -0.00096 -0.00127 86 4PX -0.00010 -0.00010 0.00024 0.00066 0.00186 87 4PY 0.00015 -0.00004 -0.00033 -0.00200 -0.00152 88 4PZ 0.07346 0.00619 -0.09729 -0.43222 -0.50279 89 5XX 0.00002 -0.00011 0.00001 -0.00003 -0.00004 90 5YY 0.00002 0.00011 0.00005 0.00002 0.00004 91 5ZZ -0.00008 -0.00001 0.00009 -0.00001 -0.00003 92 5XY 0.00004 0.00004 -0.00006 -0.00012 -0.00014 93 5XZ -0.01778 0.04775 0.01403 -0.04029 -0.00054 94 5YZ 0.02381 0.03712 -0.01236 0.00618 0.04180 95 11 Al 1S 0.00000 -0.00002 0.00001 0.00000 -0.00001 96 2S 0.00001 0.00012 -0.00006 -0.00001 0.00000 97 2PX -0.00034 0.00026 -0.00011 0.00007 -0.00029 98 2PY -0.00007 -0.00003 -0.00014 0.00022 0.00004 99 2PZ -0.06474 0.04889 -0.02424 0.04699 -0.13423 100 3S -0.00005 -0.00015 0.00007 0.00011 -0.00031 101 3PX 0.00072 -0.00049 0.00021 -0.00022 0.00084 102 3PY 0.00014 0.00004 0.00022 -0.00059 -0.00010 103 3PZ 0.14227 -0.10575 0.05243 -0.13044 0.37259 104 4S -0.00009 -0.00029 0.00015 -0.00043 0.00147 105 4PX 0.00017 -0.00036 0.00019 -0.00090 0.00291 106 4PY 0.00003 -0.00009 -0.00007 -0.00094 0.00004 107 4PZ 0.07344 -0.08736 0.04332 -0.21894 0.62581 108 5XX -0.00001 0.00006 -0.00006 0.00005 -0.00015 109 5YY 0.00005 -0.00001 0.00004 -0.00006 0.00015 110 5ZZ -0.00008 0.00009 -0.00004 0.00000 0.00003 111 5XY 0.00000 0.00007 0.00011 0.00000 -0.00005 112 5XZ 0.02951 -0.01949 0.00170 0.01880 -0.04032 113 5YZ 0.00349 0.02478 0.05487 -0.03359 -0.01732 114 12 Al 1S 0.00000 0.00002 0.00001 -0.00001 0.00000 115 2S 0.00001 -0.00011 -0.00008 -0.00003 0.00001 116 2PX 0.00010 0.00002 0.00017 0.00008 -0.00023 117 2PY 0.00024 0.00024 0.00010 0.00029 0.00004 118 2PZ -0.06473 -0.04542 -0.03023 -0.13980 0.02642 119 3S -0.00005 0.00014 0.00009 -0.00032 0.00006 120 3PX -0.00023 -0.00006 -0.00028 -0.00023 0.00060 121 3PY -0.00051 -0.00046 -0.00020 -0.00082 -0.00008 122 3PZ 0.14228 0.09826 0.06540 0.38804 -0.07335 123 4S -0.00011 0.00027 0.00018 0.00170 -0.00035 124 4PX -0.00004 -0.00019 -0.00001 -0.00104 0.00103 125 4PY -0.00010 -0.00029 -0.00024 -0.00282 0.00018 126 4PZ 0.07345 0.08120 0.05404 0.65181 -0.12311 127 5XX 0.00001 -0.00004 0.00008 0.00011 -0.00003 128 5YY 0.00003 -0.00001 -0.00011 -0.00011 0.00003 129 5ZZ -0.00006 -0.00008 -0.00005 0.00005 -0.00001 130 5XY 0.00002 -0.00009 0.00005 -0.00014 0.00002 131 5XZ -0.01172 0.02481 -0.05036 0.02372 0.03076 132 5YZ -0.02732 -0.02728 0.01057 0.03751 -0.02222 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.00319 0.02037 0.02484 0.02485 0.07858 1 1 H 1S -0.08317 0.00039 0.02431 -0.06762 -0.00001 2 2S -0.32917 0.00152 0.10280 -0.28589 -0.00016 3 3PX 0.00048 -0.00001 0.00827 0.00289 -0.00930 4 3PY -0.00064 0.00001 0.00613 0.00229 -0.00695 5 3PZ 0.00002 0.00688 -0.00001 0.00001 0.00000 6 2 H 1S 0.03442 -0.00019 -0.00678 -0.00800 0.00000 7 2S 0.10102 -0.00085 -0.00084 -0.00086 0.00017 8 3PX 0.00810 -0.00001 0.00837 0.00904 -0.00058 9 3PY 0.00096 0.00000 -0.00258 0.00410 0.00486 10 3PZ 0.00000 -0.00564 0.00002 0.00002 0.00000 11 3 H 1S -0.08323 0.00037 -0.07065 0.01283 0.00008 12 2S -0.32919 0.00147 -0.29855 0.05414 0.00015 13 3PX 0.00032 -0.00001 0.00175 0.00990 0.01068 14 3PY 0.00073 -0.00001 -0.00088 -0.00423 -0.00458 15 3PZ 0.00002 0.00687 0.00001 0.00000 0.00000 16 4 H 1S 0.03437 -0.00019 -0.00355 0.00988 -0.00001 17 2S 0.10078 -0.00085 -0.00052 0.00120 -0.00007 18 3PX -0.00489 0.00001 -0.00601 0.00573 -0.00391 19 3PY 0.00654 -0.00001 0.00073 -0.01029 -0.00292 20 3PZ 0.00000 -0.00564 0.00001 -0.00002 0.00000 21 5 H 1S -0.08317 0.00039 0.04649 0.05481 -0.00008 22 2S -0.32912 0.00153 0.19657 0.23170 -0.00013 23 3PX -0.00080 0.00001 -0.00105 0.00075 -0.00136 24 3PY -0.00009 0.00000 0.00828 -0.00703 0.01153 25 3PZ 0.00002 0.00689 -0.00001 -0.00001 0.00000 26 6 H 1S 0.03438 -0.00018 0.01030 -0.00188 -0.00001 27 2S 0.10089 -0.00085 0.00113 -0.00022 -0.00015 28 3PX -0.00322 0.00000 0.00405 -0.00508 0.00450 29 3PY -0.00749 0.00001 0.01154 -0.00023 -0.00193 30 3PZ -0.00001 -0.00564 -0.00002 0.00000 0.00000 31 7 N 1S 0.06314 -0.00028 -0.06747 0.01223 0.00001 32 2S -0.11754 0.00059 0.11230 -0.02035 -0.00002 33 2PX -0.01613 -0.00008 -0.03630 -0.03718 -0.12481 34 2PY -0.03755 -0.00019 -0.06332 0.03029 0.05354 35 2PZ -0.00091 -0.21829 0.00059 -0.00011 0.00000 36 3S -0.53162 0.00207 0.67781 -0.12283 -0.00009 37 3PX -0.02292 -0.00017 -0.03870 -0.04055 -0.15582 38 3PY -0.05341 -0.00040 -0.06701 0.03259 0.06676 39 3PZ -0.00108 -0.27391 0.00057 -0.00010 0.00000 40 4XX 0.00700 -0.00004 -0.02014 0.00761 -0.00261 41 4YY 0.01352 -0.00003 -0.01291 -0.00162 0.00261 42 4ZZ 0.01641 -0.00006 -0.02162 0.00392 0.00000 43 4XY 0.00397 0.00001 0.00600 0.00325 -0.00287 44 4XZ 0.00000 0.00193 -0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00449 -0.00002 0.00000 0.00000 46 8 N 1S 0.06321 -0.00027 0.04428 0.05229 -0.00002 47 2S -0.11765 0.00057 -0.07369 -0.08703 0.00003 48 2PX 0.04062 0.00020 -0.04307 -0.05940 0.01589 49 2PY 0.00471 0.00002 -0.04118 0.02346 -0.13492 50 2PZ -0.00086 -0.21815 -0.00036 -0.00045 0.00000 51 3S -0.53234 0.00199 -0.44501 -0.52532 0.00021 52 3PX 0.05769 0.00042 -0.04551 -0.06306 0.01975 53 3PY 0.00662 0.00005 -0.04465 0.02566 -0.16846 54 3PZ -0.00101 -0.27370 -0.00033 -0.00043 0.00000 55 4XX 0.01488 -0.00002 0.00781 0.00728 -0.00085 56 4YY 0.00567 -0.00004 0.01390 0.01834 0.00084 57 4ZZ 0.01643 -0.00006 0.01420 0.01676 -0.00001 58 4XY 0.00128 0.00000 -0.00571 0.00259 0.00404 59 4XZ 0.00000 -0.00485 -0.00001 -0.00002 0.00000 60 4YZ 0.00000 -0.00058 0.00000 0.00000 0.00000 61 9 N 1S 0.06321 -0.00027 0.02310 -0.06451 0.00000 62 2S -0.11756 0.00057 -0.03843 0.10737 0.00001 63 2PX -0.02454 -0.00012 -0.02051 -0.05418 0.10904 64 2PY 0.03269 0.00015 -0.04634 0.04612 0.08146 65 2PZ -0.00088 -0.21815 -0.00018 0.00054 0.00000 66 3S -0.53242 0.00198 -0.23215 0.64819 0.00001 67 3PX -0.03509 -0.00026 -0.02276 -0.05771 0.13619 68 3PY 0.04664 0.00034 -0.04983 0.04856 0.10175 69 3PZ -0.00103 -0.27373 -0.00016 0.00051 0.00000 70 4XX 0.00895 -0.00003 0.01112 -0.01577 0.00345 71 4YY 0.01164 -0.00003 0.00021 -0.01585 -0.00345 72 4ZZ 0.01645 -0.00006 0.00741 -0.02068 0.00000 73 4XY -0.00525 -0.00001 0.00072 -0.00722 -0.00118 74 4XZ 0.00000 0.00291 0.00000 -0.00001 0.00000 75 4YZ 0.00000 -0.00391 -0.00001 0.00002 0.00000 76 10 Al 1S 0.01017 -0.00009 -0.00467 0.01301 0.00000 77 2S -0.08091 0.00042 0.02501 -0.06961 0.00002 78 2PX 0.00562 0.00005 -0.04704 -0.00771 0.00704 79 2PY -0.00756 -0.00007 -0.02906 -0.02267 0.00525 80 2PZ -0.00010 -0.05799 0.00004 -0.00010 0.00000 81 3S -0.03991 -0.00110 -0.04942 0.13794 -0.00005 82 3PX 0.00297 -0.00022 0.09597 0.01885 0.01054 83 3PY -0.00395 0.00031 0.06136 0.04282 0.00792 84 3PZ 0.00027 0.14985 -0.00011 0.00028 0.00000 85 4S 0.64455 -0.00177 -0.08439 0.23345 -0.00021 86 4PX -0.03128 -0.00062 0.56943 0.28025 -0.92801 87 4PY 0.04213 0.00093 0.47565 0.06877 -0.69374 88 4PZ 0.00101 0.39226 -0.00031 0.00081 -0.00001 89 5XX -0.01026 0.00003 0.04879 -0.00381 -0.06203 90 5YY -0.01193 0.00001 -0.03478 -0.03524 0.06204 91 5ZZ 0.07690 0.00002 -0.01876 0.05216 -0.00002 92 5XY 0.00316 0.00001 -0.01527 -0.00261 0.02122 93 5XZ -0.00007 0.02280 0.00002 -0.00003 -0.00015 94 5YZ 0.00010 -0.03051 -0.00001 0.00005 -0.00011 95 11 Al 1S 0.01017 -0.00008 -0.00894 -0.01054 0.00002 96 2S -0.08090 0.00042 0.04787 0.05641 -0.00012 97 2PX -0.00935 -0.00008 0.01451 0.00645 0.00107 98 2PY -0.00113 -0.00002 -0.04323 0.03887 -0.00870 99 2PZ -0.00011 -0.05800 0.00007 0.00008 0.00000 100 3S -0.03995 -0.00110 -0.09463 -0.11173 0.00000 101 3PX -0.00481 0.00037 -0.02658 -0.00935 0.00143 102 3PY -0.00049 0.00006 0.08957 -0.07972 -0.01319 103 3PZ 0.00031 0.14989 -0.00020 -0.00022 0.00000 104 4S 0.64495 -0.00178 -0.16132 -0.18927 0.00180 105 4PX 0.05233 0.00109 0.00580 0.15055 -0.13530 106 4PY 0.00628 0.00019 0.60556 -0.49476 1.15138 107 4PZ 0.00107 0.39227 -0.00058 -0.00065 0.00001 108 5XX -0.01384 0.00001 0.02325 0.01059 0.01513 109 5YY -0.00829 0.00003 0.00360 0.02104 -0.01512 110 5ZZ 0.07689 0.00002 -0.03586 -0.04228 0.00009 111 5XY -0.00078 -0.00001 -0.03945 0.03428 -0.07264 112 5XZ 0.00012 -0.03782 -0.00004 -0.00005 -0.00002 113 5YZ 0.00002 -0.00447 0.00001 -0.00002 0.00019 114 12 Al 1S 0.01019 -0.00008 0.01360 -0.00247 -0.00002 115 2S -0.08104 0.00041 -0.07278 0.01320 0.00011 116 2PX 0.00374 0.00003 -0.00400 -0.05392 -0.00804 117 2PY 0.00869 0.00008 0.01713 0.02036 0.00349 118 2PZ -0.00007 -0.05792 -0.00009 0.00002 0.00000 119 3S -0.03974 -0.00107 0.14414 -0.02624 -0.00006 120 3PX 0.00176 -0.00015 0.01024 0.11085 -0.01227 121 3PY 0.00431 -0.00034 -0.03064 -0.04286 0.00512 122 3PZ 0.00019 0.14972 0.00027 -0.00004 0.00000 123 4S 0.64609 -0.00176 0.24453 -0.04418 -0.00142 124 4PX -0.02092 -0.00042 0.17537 0.70355 1.06577 125 4PY -0.04911 -0.00096 0.05205 -0.32524 -0.45663 126 4PZ 0.00087 0.39144 0.00079 -0.00014 0.00000 127 5XX -0.00913 0.00003 -0.01274 0.03661 0.04693 128 5YY -0.01310 0.00001 -0.02809 -0.02919 -0.04689 129 5ZZ 0.07692 0.00003 0.05448 -0.00988 -0.00008 130 5XY -0.00235 -0.00001 0.00461 0.03679 0.05144 131 5XZ -0.00005 0.01500 -0.00003 0.00002 0.00017 132 5YZ -0.00012 0.03492 -0.00006 0.00001 -0.00007 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.08364 0.08366 0.09602 0.10512 0.10513 1 1 H 1S 0.05653 0.07767 0.04030 -0.00778 0.08946 2 2S 0.15645 0.21513 0.16970 -0.06223 0.71458 3 3PX -0.00177 0.00627 0.00578 -0.00351 -0.00846 4 3PY -0.00627 -0.00211 -0.00773 -0.00409 0.01055 5 3PZ 0.00000 0.00000 0.00002 0.00000 -0.00003 6 2 H 1S -0.00206 0.00474 0.08997 0.01179 -0.00558 7 2S -0.06835 0.15382 0.65482 0.15448 -0.07249 8 3PX -0.00074 0.00260 0.00191 -0.00095 -0.00069 9 3PY -0.00308 -0.00102 0.00023 0.00359 0.00786 10 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 11 3 H 1S -0.09534 0.01012 0.04022 -0.07365 -0.05160 12 2S -0.26314 0.02789 0.16922 -0.58803 -0.41189 13 3PX -0.00202 0.00611 0.00381 0.00160 0.00704 14 3PY -0.00643 -0.00185 0.00888 0.01140 0.00544 15 3PZ 0.00000 0.00000 0.00002 0.00003 0.00002 16 4 H 1S -0.00302 -0.00417 0.08995 -0.00110 0.01286 17 2S -0.09905 -0.13594 0.65470 -0.01456 0.16931 18 3PX -0.00116 0.00284 -0.00116 0.00691 0.00094 19 3PY -0.00285 -0.00059 0.00154 0.00523 0.00000 20 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 21 5 H 1S 0.03900 -0.08770 0.04022 0.08147 -0.03802 22 2S 0.10791 -0.24258 0.16904 0.65045 -0.30366 23 3PX -0.00203 0.00641 -0.00960 0.01246 -0.00513 24 3PY -0.00611 -0.00186 -0.00114 -0.00077 -0.00542 25 3PZ 0.00000 0.00000 0.00002 -0.00003 0.00001 26 6 H 1S 0.00515 -0.00052 0.08999 -0.01060 -0.00752 27 2S 0.16715 -0.01768 0.65488 -0.13922 -0.09786 28 3PX -0.00074 0.00308 -0.00076 0.00440 -0.00668 29 3PY -0.00260 -0.00101 -0.00177 -0.00240 0.00252 30 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.01119 0.00119 0.01880 0.01073 0.00748 32 2S 0.01393 -0.00146 -0.01780 -0.00701 -0.00487 33 2PX 0.06586 0.20177 0.04012 -0.03837 0.02087 34 2PY 0.09324 -0.09954 0.09344 -0.02742 -0.03969 35 2PZ -0.00003 0.00000 -0.00010 0.00014 0.00010 36 3S 0.11248 -0.01208 -0.33804 -0.14727 -0.10275 37 3PX 0.12385 0.29995 0.13835 -0.09025 0.03938 38 3PY 0.19823 -0.15547 0.32225 -0.07715 -0.09819 39 3PZ -0.00020 0.00002 -0.00067 0.00036 0.00025 40 4XX -0.00161 -0.00108 -0.00635 0.00569 0.01235 41 4YY -0.00070 0.00134 0.01310 0.00947 -0.00175 42 4ZZ -0.00683 0.00073 0.00335 0.00470 0.00329 43 4XY 0.00024 -0.00140 0.01183 -0.00679 0.00441 44 4XZ 0.00001 0.00002 0.00000 0.00000 -0.00001 45 4YZ 0.00001 -0.00001 0.00000 -0.00001 0.00000 46 8 N 1S 0.00456 -0.01028 0.01882 -0.01185 0.00551 47 2S -0.00563 0.01280 -0.01782 0.00773 -0.00359 48 2PX 0.06965 -0.09114 -0.10094 -0.04224 0.02531 49 2PY -0.19965 -0.10306 -0.01198 -0.02320 -0.03593 50 2PZ 0.00001 -0.00002 -0.00011 -0.00015 0.00008 51 3S -0.04583 0.10325 -0.33831 0.16265 -0.07564 52 3PX 0.13028 -0.19478 -0.34816 -0.11268 0.06469 53 3PY -0.29644 -0.16147 -0.04128 -0.05238 -0.07590 54 3PZ 0.00008 -0.00019 -0.00068 -0.00039 0.00019 55 4XX 0.00067 -0.00049 0.01711 -0.00612 0.00040 56 4YY 0.00029 -0.00164 -0.01035 -0.01064 0.00741 57 4ZZ 0.00279 -0.00628 0.00336 -0.00520 0.00242 58 4XY -0.00182 -0.00067 0.00381 0.00537 0.00920 59 4XZ 0.00001 -0.00001 0.00000 -0.00001 0.00001 60 4YZ -0.00002 -0.00001 0.00000 0.00000 0.00001 61 9 N 1S 0.00662 0.00910 0.01880 0.00116 -0.01306 62 2S -0.00820 -0.01132 -0.01779 -0.00077 0.00853 63 2PX -0.18581 0.05209 0.06082 -0.03664 0.02637 64 2PY -0.05621 0.15221 -0.08151 -0.02205 -0.04161 65 2PZ 0.00002 0.00002 -0.00011 0.00002 -0.00017 66 3S -0.06654 -0.09147 -0.33804 -0.01585 0.17920 67 3PX -0.30131 0.04720 0.20974 -0.07986 0.07114 68 3PY -0.05417 0.26976 -0.28093 -0.04563 -0.10869 69 3PZ 0.00012 0.00016 -0.00068 0.00004 -0.00044 70 4XX 0.00211 0.00007 -0.00063 -0.00813 -0.01103 71 4YY -0.00072 0.00182 0.00738 0.00975 -0.00741 72 4ZZ 0.00405 0.00556 0.00336 0.00050 -0.00572 73 4XY -0.00016 0.00074 -0.01564 0.00343 -0.00371 74 4XZ -0.00002 0.00000 0.00000 0.00001 0.00001 75 4YZ 0.00000 0.00002 0.00000 0.00001 -0.00001 76 10 Al 1S -0.01146 -0.01573 -0.02025 -0.00166 0.01894 77 2S 0.08757 0.12028 0.05815 0.00355 -0.04043 78 2PX 0.01602 0.02341 0.04463 0.02334 -0.02288 79 2PY -0.02283 -0.03033 -0.05978 0.01290 0.03448 80 2PZ 0.00011 0.00015 0.00007 -0.00001 0.00009 81 3S 0.01174 0.01611 -0.49680 -0.04791 0.54856 82 3PX -0.04440 -0.10592 -0.19762 -0.10249 0.12133 83 3PY 0.10397 0.10936 0.26465 -0.05292 -0.17898 84 3PZ -0.00042 -0.00059 -0.00018 0.00003 -0.00024 85 4S -1.36471 -1.87447 0.17294 0.03762 -0.43411 86 4PX 0.00341 1.01240 0.16686 -0.04117 -0.92487 87 4PY -1.00494 -0.62730 -0.22353 -0.19721 1.21572 88 4PZ 0.00076 0.00105 0.00009 0.00023 -0.00265 89 5XX -0.00828 0.02577 0.03142 -0.02726 -0.03454 90 5YY 0.02573 -0.00172 0.06520 0.03175 -0.01651 91 5ZZ -0.06739 -0.09256 -0.03048 0.00438 -0.05042 92 5XY 0.00853 -0.00097 -0.06586 0.01243 -0.02395 93 5XZ 0.00004 0.00019 0.00015 -0.00005 0.00008 94 5YZ -0.00018 -0.00015 -0.00020 -0.00002 -0.00011 95 11 Al 1S -0.00790 0.01778 -0.02027 0.01721 -0.00803 96 2S 0.06040 -0.13592 0.05821 -0.03671 0.01717 97 2PX -0.01898 0.04303 -0.07411 0.03593 -0.02022 98 2PY -0.00321 0.00468 -0.00879 0.01555 0.02180 99 2PZ 0.00008 -0.00017 0.00007 0.00008 -0.00004 100 3S 0.00817 -0.01841 -0.49721 0.49872 -0.23262 101 3PX 0.07168 -0.17098 0.32813 -0.18914 0.10312 102 3PY 0.03887 -0.00676 0.03893 -0.07104 -0.09204 103 3PZ -0.00029 0.00066 -0.00018 -0.00022 0.00011 104 4S -0.94162 2.11871 0.17259 -0.39567 0.18392 105 4PX -0.47356 1.28039 -0.27879 1.38718 -0.62835 106 4PY -0.73594 -0.15114 -0.03308 0.09973 -0.21265 107 4PZ 0.00053 -0.00118 0.00010 -0.00241 0.00112 108 5XX -0.00034 -0.01230 0.10616 -0.00638 -0.00520 109 5YY 0.01237 -0.01484 -0.00946 -0.03998 0.02681 110 5ZZ -0.04648 0.10460 -0.03044 -0.04592 0.02138 111 5XY 0.02284 0.01136 0.01607 0.02049 0.02939 112 5XZ -0.00011 0.00027 -0.00025 -0.00012 0.00006 113 5YZ -0.00010 -0.00001 -0.00003 -0.00003 -0.00004 114 12 Al 1S 0.01935 -0.00206 -0.02025 -0.01556 -0.01088 115 2S -0.14794 0.01570 0.05815 0.03318 0.02318 116 2PX -0.01849 0.00293 0.02944 0.02737 -0.01061 117 2PY -0.04333 0.00419 0.06856 0.02518 0.03035 118 2PZ -0.00018 0.00002 0.00007 -0.00007 -0.00005 119 3S -0.01964 0.00191 -0.49715 -0.45106 -0.31546 120 3PX 0.07004 -0.03795 -0.13038 -0.13024 0.03705 121 3PY 0.17199 -0.00520 -0.30355 -0.13720 -0.15085 122 3PZ 0.00071 -0.00008 -0.00018 0.00020 0.00014 123 4S 2.30495 -0.24432 0.17360 0.35800 0.25078 124 4PX -0.46660 0.73212 0.11020 0.41567 0.46081 125 4PY -1.28563 -0.15670 0.25691 1.18830 0.75883 126 4PZ -0.00129 0.00014 0.00011 0.00214 0.00150 127 5XX -0.01568 0.01822 0.00739 0.02060 0.04228 128 5YY -0.01391 -0.01505 0.08931 0.02133 -0.01298 129 5ZZ 0.11372 -0.01205 -0.03041 0.04154 0.02910 130 5XY 0.00516 0.01761 0.04982 -0.02983 0.00961 131 5XZ -0.00010 0.00010 0.00010 -0.00007 0.00001 132 5YZ -0.00026 -0.00001 0.00023 -0.00009 -0.00009 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.12789 0.17562 0.17876 0.17880 0.21150 1 1 H 1S 0.08580 -0.04901 0.01301 -0.03710 -0.00011 2 2S 0.56828 -0.27968 0.08080 -0.23034 -0.00018 3 3PX -0.00223 -0.00473 -0.01008 -0.00268 0.00001 4 3PY 0.00298 0.00637 -0.00693 -0.00364 -0.00002 5 3PZ 0.00001 -0.00005 0.00000 0.00000 -0.00178 6 2 H 1S 0.09810 0.02029 0.15566 -0.02882 0.00000 7 2S 0.29168 0.85691 1.45993 -0.26892 -0.00005 8 3PX 0.00284 -0.00292 0.00752 -0.00090 0.00000 9 3PY 0.00034 -0.00034 0.00012 -0.00428 0.00001 10 3PZ -0.00002 0.00002 0.00002 0.00000 0.00098 11 3 H 1S 0.08589 -0.04923 0.02542 0.02977 0.00010 12 2S 0.56861 -0.28120 0.15799 0.18487 0.00019 13 3PX -0.00146 -0.00313 -0.00942 0.00731 0.00000 14 3PY -0.00340 -0.00729 0.00305 -0.00431 -0.00002 15 3PZ 0.00001 -0.00005 0.00000 0.00000 0.00142 16 4 H 1S 0.09801 0.02024 -0.05284 0.14927 0.00005 17 2S 0.29113 0.85630 -0.49413 1.40056 0.00029 18 3PX -0.00173 0.00177 -0.00166 -0.00542 -0.00001 19 3PY 0.00231 -0.00236 -0.00442 0.00491 0.00002 20 3PZ -0.00002 0.00002 -0.00001 0.00002 -0.00636 21 5 H 1S 0.08575 -0.04904 -0.03871 0.00706 0.00002 22 2S 0.56785 -0.27996 -0.24038 0.04380 0.00005 23 3PX 0.00368 0.00788 -0.00108 0.00177 0.00000 24 3PY 0.00044 0.00096 -0.00251 -0.01263 -0.00001 25 3PZ 0.00001 -0.00005 0.00000 0.00000 0.00019 26 6 H 1S 0.09797 0.02083 -0.10287 -0.12033 -0.00003 27 2S 0.29100 0.86151 -0.96290 -1.12659 -0.00024 28 3PX -0.00114 0.00115 -0.00100 0.00481 0.00000 29 3PY -0.00263 0.00268 0.00581 0.00424 0.00002 30 3PZ -0.00002 0.00002 -0.00001 -0.00001 0.00553 31 7 N 1S 0.03175 0.02639 -0.02290 -0.02678 0.00002 32 2S -0.05925 -0.07097 0.02265 0.02644 0.00003 33 2PX -0.03045 0.04370 -0.13022 -0.00571 -0.00006 34 2PY -0.07074 0.10179 -0.10341 -0.18405 -0.00007 35 2PZ -0.00001 -0.00026 0.00019 0.00022 0.00443 36 3S -0.33805 -0.27498 0.41923 0.49044 -0.00042 37 3PX -0.01302 0.16207 -0.28155 -0.08861 0.00003 38 3PY -0.03015 0.37751 -0.32748 -0.48658 -0.00031 39 3PZ 0.00002 -0.00101 0.00069 0.00081 -0.00623 40 4XX -0.00375 0.00937 0.00524 -0.00145 0.00006 41 4YY 0.01871 -0.00806 -0.01928 -0.01499 0.00000 42 4ZZ 0.00076 -0.01179 -0.00714 -0.00837 0.00001 43 4XY 0.01367 -0.01059 -0.00626 -0.01562 -0.00004 44 4XZ -0.00002 -0.00001 -0.00002 0.00002 -0.01743 45 4YZ -0.00004 -0.00001 0.00002 0.00000 -0.00329 46 8 N 1S 0.03176 0.02628 0.03472 -0.00639 0.00000 47 2S -0.05926 -0.07087 -0.03444 0.00625 0.00000 48 2PX 0.07641 -0.10936 -0.21824 0.05265 0.00001 49 2PY 0.00912 -0.01278 -0.04489 -0.09644 0.00004 50 2PZ -0.00002 -0.00026 -0.00029 0.00006 0.00115 51 3S -0.33823 -0.27292 -0.63513 0.11727 -0.00008 52 3PX 0.03226 -0.40604 -0.61693 0.13389 0.00008 53 3PY 0.00376 -0.04762 -0.10442 -0.15270 -0.00023 54 3PZ 0.00001 -0.00100 -0.00106 0.00019 -0.00073 55 4XX 0.02336 -0.01175 0.02905 -0.00381 0.00000 56 4YY -0.00840 0.01299 -0.00781 -0.00013 0.00001 57 4ZZ 0.00076 -0.01183 0.01077 -0.00203 0.00000 58 4XY 0.00441 -0.00342 0.00365 -0.00843 -0.00001 59 4XZ 0.00004 0.00001 0.00002 0.00000 -0.00109 60 4YZ 0.00000 0.00000 0.00000 -0.00003 0.02388 61 9 N 1S 0.03174 0.02625 -0.01176 0.03332 -0.00002 62 2S -0.05914 -0.07090 0.01161 -0.03306 -0.00004 63 2PX -0.04597 0.06594 -0.12329 0.09976 0.00007 64 2PY 0.06162 -0.08799 0.00170 -0.19136 -0.00007 65 2PZ -0.00002 -0.00026 0.00010 -0.00028 -0.00414 66 3S -0.33816 -0.27242 0.21533 -0.60937 0.00048 67 3PX -0.01971 0.24495 -0.25512 0.31320 0.00011 68 3PY 0.02628 -0.32718 0.07323 -0.51429 -0.00031 69 3PZ 0.00001 -0.00101 0.00036 -0.00102 0.00809 70 4XX 0.00288 0.00419 0.00432 0.00729 -0.00004 71 4YY 0.01214 -0.00301 -0.01155 0.01311 -0.00002 72 4ZZ 0.00079 -0.01186 -0.00368 0.01034 -0.00001 73 4XY -0.01810 0.01411 0.00496 -0.02055 -0.00006 74 4XZ -0.00002 -0.00001 -0.00002 -0.00002 0.01416 75 4YZ 0.00003 0.00001 -0.00002 0.00001 -0.00371 76 10 Al 1S 0.00424 0.02961 0.00169 -0.00460 -0.00003 77 2S -0.00146 -0.05064 -0.00821 0.02287 -0.00012 78 2PX 0.00502 -0.02278 0.07366 0.00874 -0.00014 79 2PY -0.00666 0.03020 0.04372 0.03870 0.00039 80 2PZ -0.00029 0.00075 0.00008 -0.00021 0.20408 81 3S 0.15661 0.90233 0.02357 -0.06117 -0.00184 82 3PX 0.00428 0.13690 -0.32664 -0.06559 0.00062 83 3PY -0.00605 -0.18186 -0.21158 -0.14191 -0.00184 84 3PZ 0.00126 -0.00326 -0.00034 0.00088 -0.99354 85 4S -0.66826 -0.67365 0.10785 -0.30848 0.00537 86 4PX -0.46618 0.08609 -0.44827 0.24830 -0.00172 87 4PY 0.62398 -0.11389 -0.06851 -0.56908 0.00349 88 4PZ -0.00238 0.00329 -0.00007 0.00025 1.11527 89 5XX -0.02358 -0.02252 -0.07941 -0.00610 -0.00007 90 5YY 0.01700 -0.03458 0.07730 0.01171 -0.00004 91 5ZZ -0.00729 -0.05021 0.00344 -0.01004 0.00017 92 5XY -0.07908 0.02301 0.00172 0.07405 0.00007 93 5XZ 0.00018 -0.00002 0.00003 -0.00015 0.00736 94 5YZ -0.00024 0.00003 -0.00008 0.00019 -0.04447 95 11 Al 1S 0.00421 0.02961 -0.00482 0.00096 0.00000 96 2S -0.00137 -0.05066 0.02388 -0.00454 0.00002 97 2PX -0.00833 0.03763 0.02478 -0.01532 -0.00009 98 2PY -0.00096 0.00425 0.01954 0.08764 0.00030 99 2PZ -0.00029 0.00075 -0.00022 0.00005 -0.02845 100 3S 0.15614 0.90222 -0.06427 0.01383 0.00026 101 3PX -0.00702 -0.22641 -0.06837 0.06144 0.00045 102 3PY -0.00095 -0.02590 -0.08380 -0.40050 -0.00154 103 3PZ 0.00126 -0.00328 0.00093 -0.00021 0.13873 104 4S -0.66854 -0.67355 -0.32120 0.05828 -0.00081 105 4PX 0.77190 -0.14207 -0.61715 0.16485 -0.00076 106 4PY 0.09187 -0.01599 -0.15117 -0.40072 0.00181 107 4PZ -0.00237 0.00331 0.00026 -0.00002 -0.15836 108 5XX 0.06620 -0.04880 -0.06036 -0.00799 0.00000 109 5YY -0.07261 -0.00833 0.06616 0.00678 0.00002 110 5ZZ -0.00731 -0.05017 -0.01044 0.00183 -0.00003 111 5XY 0.01931 -0.00581 -0.00022 0.09157 0.00009 112 5XZ -0.00030 0.00003 0.00025 -0.00004 0.01246 113 5YZ -0.00004 0.00001 0.00003 -0.00003 -0.05298 114 12 Al 1S 0.00421 0.02960 0.00324 0.00381 0.00003 115 2S -0.00131 -0.05058 -0.01589 -0.01860 0.00011 116 2PX 0.00337 -0.01501 0.07011 -0.04577 -0.00004 117 2PY 0.00784 -0.03498 -0.01084 0.04216 0.00038 118 2PZ -0.00029 0.00075 0.00015 0.00018 -0.17275 119 3S 0.15627 0.90239 0.04436 0.05231 0.00154 120 3PX 0.00248 0.09021 -0.30782 0.22239 0.00028 121 3PY 0.00593 0.21013 0.07673 -0.16014 -0.00182 122 3PZ 0.00126 -0.00329 -0.00064 -0.00076 0.84137 123 4S -0.66941 -0.67530 0.21115 0.24653 -0.00457 124 4PX -0.30677 0.05728 -0.46064 0.06113 0.00020 125 4PY -0.71424 0.13364 -0.25485 -0.55622 0.00340 126 4PZ -0.00233 0.00331 -0.00014 -0.00016 -0.94873 127 5XX -0.05239 -0.01407 -0.07410 0.00275 0.00005 128 5YY 0.04595 -0.04301 0.07012 -0.00740 0.00005 129 5ZZ -0.00744 -0.05018 0.00674 0.00789 -0.00014 130 5XY 0.05987 -0.01765 -0.01450 0.08119 0.00008 131 5XZ 0.00012 -0.00001 0.00004 0.00009 0.01694 132 5YZ 0.00027 -0.00003 0.00016 0.00017 -0.04515 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.21152 0.21427 0.27161 0.27165 0.28690 1 1 H 1S 0.00005 -0.00048 -0.00407 0.09723 -0.00399 2 2S 0.00009 -0.00322 -0.03307 0.79103 0.07794 3 3PX -0.00001 -0.00004 -0.00714 0.00498 -0.00365 4 3PY 0.00000 0.00006 -0.00487 -0.00727 -0.00466 5 3PZ 0.00069 0.00961 0.00000 0.00006 0.00000 6 2 H 1S 0.00005 -0.00043 0.01208 0.00768 -0.05011 7 2S 0.00028 0.00419 -0.83342 -0.52864 -0.01868 8 3PX 0.00002 -0.00001 0.00115 0.00065 -0.00429 9 3PY 0.00000 0.00000 -0.00019 0.00059 0.01276 10 3PZ -0.00685 -0.00880 0.00002 0.00001 0.00002 11 3 H 1S 0.00008 -0.00048 0.08620 -0.04512 0.01495 12 2S 0.00015 -0.00323 0.70174 -0.36714 -0.28580 13 3PX -0.00001 -0.00003 -0.00061 -0.00866 -0.00364 14 3PY -0.00001 -0.00007 0.00875 -0.00072 -0.00464 15 3PZ 0.00112 0.00963 0.00005 -0.00003 -0.00001 16 4 H 1S -0.00002 -0.00043 0.00058 -0.01424 -0.01869 17 2S -0.00012 0.00422 -0.04047 0.98598 -0.00670 18 3PX 0.00001 0.00000 -0.00052 0.00078 0.01496 19 3PY 0.00000 -0.00001 -0.00032 -0.00109 0.00989 20 3PZ 0.00265 -0.00883 0.00000 -0.00002 0.00001 21 5 H 1S -0.00012 -0.00048 -0.08221 -0.05208 -0.01083 22 2S -0.00022 -0.00322 -0.66914 -0.42375 0.20820 23 3PX -0.00002 0.00007 0.00794 0.00382 -0.00362 24 3PY 0.00000 0.00001 -0.00372 0.00782 -0.00466 25 3PZ -0.00187 0.00962 -0.00005 -0.00003 0.00001 26 6 H 1S -0.00003 -0.00044 -0.01274 0.00665 0.06882 27 2S -0.00018 0.00408 0.87441 -0.45778 0.02541 28 3PX 0.00001 0.00000 0.00021 -0.00073 0.00284 29 3PY 0.00001 0.00001 0.00120 -0.00036 -0.00536 30 3PZ 0.00425 -0.00876 -0.00002 0.00001 -0.00003 31 7 N 1S 0.00002 0.00005 0.02097 -0.01099 0.02486 32 2S 0.00002 -0.00018 -0.04259 0.02231 -0.09850 33 2PX 0.00001 0.00033 0.06111 0.02031 -0.03503 34 2PY -0.00008 0.00076 0.08310 -0.06592 -0.13407 35 2PZ 0.00321 -0.07890 -0.00054 0.00028 -0.00005 36 3S -0.00032 -0.00068 -0.21677 0.11356 0.01250 37 3PX -0.00025 0.00082 0.00755 -0.23661 0.03184 38 3PY -0.00012 0.00190 0.28149 -0.04737 -0.17374 39 3PZ -0.00494 -0.06015 -0.00117 0.00061 -0.00022 40 4XX 0.00005 0.00003 0.02650 -0.00880 -0.00190 41 4YY -0.00001 -0.00011 -0.00501 -0.00245 0.01995 42 4ZZ 0.00001 -0.00001 -0.01399 0.00733 -0.02270 43 4XY -0.00003 -0.00008 -0.01433 0.01306 -0.00167 44 4XZ 0.01449 0.00426 -0.00003 -0.00009 0.00000 45 4YZ -0.01452 0.01004 0.00005 0.00002 -0.00003 46 8 N 1S -0.00003 0.00005 -0.02000 -0.01269 -0.01811 47 2S -0.00004 -0.00018 0.04064 0.02579 0.07175 48 2PX -0.00011 -0.00083 0.09187 0.06527 -0.10593 49 2PY -0.00001 -0.00010 0.03811 -0.03515 0.04563 50 2PZ -0.00477 -0.07890 0.00050 0.00033 0.00004 51 3S 0.00052 -0.00070 0.20674 0.13116 -0.00917 52 3PX -0.00032 -0.00210 0.26166 0.13471 -0.13832 53 3PY -0.00007 -0.00025 -0.09011 0.20666 0.25817 54 3PZ 0.00839 -0.06008 0.00111 0.00071 0.00016 55 4XX 0.00003 -0.00013 0.00891 0.00395 -0.01695 56 4YY -0.00009 0.00006 -0.02939 -0.01695 0.00381 57 4ZZ -0.00001 -0.00002 0.01334 0.00846 0.01656 58 4XY 0.00002 -0.00003 0.00137 0.00911 0.02666 59 4XZ -0.01260 -0.01093 0.00003 0.00001 -0.00003 60 4YZ 0.00175 -0.00115 -0.00005 0.00009 0.00005 61 9 N 1S 0.00001 0.00005 -0.00097 0.02369 -0.00674 62 2S 0.00001 -0.00018 0.00198 -0.04820 0.02674 63 2PX 0.00001 0.00050 0.03759 0.06928 0.08519 64 2PY 0.00006 -0.00068 0.03388 -0.08933 0.01711 65 2PZ 0.00206 -0.07893 0.00002 -0.00060 0.00002 66 3S -0.00020 -0.00072 0.00999 -0.24450 -0.00365 67 3PX -0.00025 0.00128 -0.18699 0.16898 0.32072 68 3PY -0.00002 -0.00170 -0.12462 -0.24170 0.18970 69 3PZ -0.00300 -0.06004 0.00005 -0.00132 0.00006 70 4XX 0.00003 -0.00001 0.00519 0.01871 -0.03435 71 4YY 0.00000 -0.00006 -0.00619 0.00551 0.02945 72 4ZZ 0.00000 -0.00002 0.00065 -0.01582 0.00618 73 4XY 0.00002 0.00011 -0.00305 0.02469 0.01301 74 4XZ 0.01500 0.00668 -0.00008 0.00002 0.00006 75 4YZ 0.01712 -0.00878 -0.00006 -0.00003 0.00003 76 10 Al 1S 0.00001 0.00014 0.00121 -0.02879 0.00845 77 2S 0.00005 -0.00019 0.00031 -0.00754 -0.00488 78 2PX 0.00033 -0.00003 0.10556 0.07001 0.06651 79 2PY 0.00004 0.00004 0.08455 -0.08436 -0.01539 80 2PZ -0.08299 -0.16694 -0.00002 0.00030 0.00009 81 3S 0.00074 0.00449 0.04874 -1.16371 0.29841 82 3PX -0.00164 0.00018 -0.59749 -0.36721 -0.31348 83 3PY -0.00028 -0.00026 -0.47601 0.43873 0.11677 84 3PZ 0.40416 0.78050 0.00009 -0.00168 -0.00052 85 4S -0.00221 -0.00170 -0.07944 1.90073 -0.35335 86 4PX 0.00235 0.00200 0.42802 -0.80295 0.26532 87 4PY -0.00018 -0.00268 0.24820 1.10918 -0.10373 88 4PZ -0.45542 -0.48244 0.00005 -0.00147 0.00023 89 5XX -0.00005 -0.00003 -0.05204 0.02419 -0.15136 90 5YY 0.00010 -0.00028 0.04922 0.04216 0.10960 91 5ZZ -0.00007 -0.00007 -0.00309 0.07307 0.02793 92 5XY 0.00000 0.00049 0.01855 -0.02604 0.02219 93 5XZ -0.05042 0.03023 0.00045 0.00034 -0.00004 94 5YZ -0.01686 -0.04080 0.00036 -0.00042 -0.00001 95 11 Al 1S -0.00004 0.00014 0.02433 0.01543 0.02265 96 2S -0.00013 -0.00019 0.00635 0.00403 -0.01309 97 2PX 0.00041 0.00005 0.08353 0.07168 -0.14247 98 2PY 0.00009 0.00001 0.08282 -0.10663 0.01573 99 2PZ 0.21789 -0.16769 -0.00026 -0.00016 0.00024 100 3S -0.00193 0.00449 0.98340 0.62344 0.80011 101 3PX -0.00193 -0.00031 -0.43221 -0.37986 0.76359 102 3PY -0.00043 -0.00005 -0.46312 0.60524 -0.04356 103 3PZ -1.06091 0.78413 0.00144 0.00089 -0.00138 104 4S 0.00572 -0.00170 -1.60606 -1.01818 -0.94660 105 4PX 0.00399 -0.00331 -1.17988 -0.67940 -0.65719 106 4PY 0.00071 -0.00040 0.12506 -0.49918 0.03343 107 4PZ 1.19256 -0.48648 0.00122 0.00079 0.00060 108 5XX -0.00012 -0.00058 -0.05461 -0.01982 -0.02985 109 5YY 0.00000 0.00028 -0.00147 -0.01578 -0.08189 110 5ZZ 0.00018 -0.00007 -0.06178 -0.03912 0.07476 111 5XY 0.00000 -0.00012 0.02639 -0.05405 0.12130 112 5XZ -0.04199 -0.05025 0.00042 0.00035 0.00004 113 5YZ -0.01234 -0.00627 0.00036 -0.00045 -0.00003 114 12 Al 1S 0.00002 0.00014 -0.02551 0.01337 -0.03113 115 2S 0.00008 -0.00019 -0.00671 0.00350 0.01802 116 2PX 0.00033 -0.00002 0.09603 0.09020 -0.06494 117 2PY 0.00014 -0.00005 0.06458 -0.09400 -0.18088 118 2PZ -0.13392 -0.16918 0.00026 -0.00013 -0.00032 119 3S 0.00117 0.00457 -1.03124 0.54027 -1.09934 120 3PX -0.00164 0.00014 -0.52593 -0.51801 0.36400 121 3PY -0.00061 0.00032 -0.32632 0.51085 0.96976 122 3PZ 0.65218 0.79141 -0.00145 0.00075 0.00187 123 4S -0.00350 -0.00185 1.68516 -0.88252 1.30018 124 4PX 0.00235 0.00133 -0.26916 0.65172 -0.31502 125 4PY 0.00168 0.00310 -1.20530 0.41192 -0.83495 126 4PZ -0.73442 -0.49471 -0.00129 0.00068 -0.00081 127 5XX -0.00003 0.00015 -0.00324 -0.04203 0.09880 128 5YY 0.00011 -0.00045 0.06199 0.01121 0.05468 129 5ZZ -0.00011 -0.00008 0.06469 -0.03386 -0.10256 130 5XY -0.00002 -0.00036 -0.00170 -0.04693 -0.08473 131 5XZ -0.05024 0.01999 0.00043 0.00037 0.00001 132 5YZ -0.00759 0.04622 0.00033 -0.00043 0.00004 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.28694 0.35911 0.35915 0.36331 0.39260 1 1 H 1S 0.01479 -0.03762 0.07413 -0.08288 0.00004 2 2S -0.28607 -0.33443 0.65717 0.12408 0.00032 3 3PX -0.00465 0.00412 0.00796 0.00335 0.01423 4 3PY 0.00363 0.00804 -0.00379 -0.00447 0.01062 5 3PZ -0.00001 -0.00006 0.00013 -0.00002 0.00000 6 2 H 1S -0.05056 -0.00511 -0.00733 0.11371 -0.00001 7 2S -0.01817 0.40939 0.62754 -0.30396 0.00036 8 3PX -0.00123 0.00284 0.00803 -0.00351 -0.00120 9 3PY -0.01330 0.01472 -0.00841 -0.00037 0.01019 10 3PZ 0.00002 0.00003 0.00004 -0.00014 0.00000 11 3 H 1S -0.00389 0.08329 -0.00455 -0.08251 -0.00001 12 2S 0.07564 0.73556 -0.03894 0.12723 -0.00007 13 3PX -0.00466 0.00388 0.00817 0.00221 -0.01631 14 3PY 0.00363 0.00782 -0.00400 0.00518 0.00700 15 3PZ 0.00000 0.00014 -0.00001 -0.00002 0.00000 16 4 H 1S 0.06867 -0.00427 0.00817 0.11373 0.00004 17 2S 0.02488 0.34055 -0.66827 -0.30212 -0.00053 18 3PX 0.00163 0.00990 0.01065 0.00212 -0.00822 19 3PY 0.00596 0.01212 -0.00134 -0.00280 -0.00615 20 3PZ -0.00003 0.00002 -0.00004 -0.00014 0.00000 21 5 H 1S -0.01090 -0.04525 -0.06997 -0.08265 -0.00004 22 2S 0.21037 -0.40190 -0.61782 0.12635 -0.00031 23 3PX -0.00464 0.00384 0.00785 -0.00558 0.00209 24 3PY 0.00364 0.00814 -0.00405 -0.00064 -0.01764 25 3PZ 0.00001 -0.00008 -0.00012 -0.00002 0.00000 26 6 H 1S -0.01815 0.00873 -0.00028 0.11376 0.00000 27 2S -0.00636 -0.74798 0.03920 -0.30500 0.00012 28 3PX 0.01688 0.00412 0.01545 0.00138 0.00944 29 3PY -0.00615 0.00729 -0.00711 0.00326 -0.00405 30 3PZ 0.00001 -0.00005 0.00000 -0.00014 0.00000 31 7 N 1S -0.00655 -0.05078 0.00273 0.02395 0.00001 32 2S 0.02595 0.09104 -0.00502 -0.11678 -0.00003 33 2PX 0.08649 -0.02762 0.17999 -0.10072 0.19097 34 2PY 0.00220 -0.09054 -0.07229 -0.23382 -0.08200 35 2PZ 0.00001 0.00028 -0.00002 -0.00075 0.00000 36 3S -0.00341 0.82114 -0.04344 0.07435 -0.00012 37 3PX 0.35670 -0.00708 0.07221 -0.06892 0.16655 38 3PY -0.11089 -0.02720 -0.02971 -0.16048 -0.07150 39 3PZ 0.00006 0.00077 -0.00004 -0.00050 0.00000 40 4XX -0.02576 -0.01587 -0.00919 -0.01130 -0.00494 41 4YY 0.02100 -0.00405 0.01023 0.00500 0.00494 42 4ZZ 0.00598 -0.01208 0.00059 -0.03351 0.00000 43 4XY -0.02838 0.00595 -0.01127 0.00993 -0.00542 44 4XZ 0.00006 0.00002 -0.00010 0.00005 -0.00024 45 4YZ -0.00002 0.00006 0.00004 0.00012 0.00010 46 8 N 1S -0.01825 0.02766 0.04262 0.02401 0.00002 47 2S 0.07235 -0.04936 -0.07642 -0.11688 -0.00004 48 2PX -0.09329 -0.07092 -0.06595 0.25256 -0.02447 49 2PY -0.06872 0.15562 -0.11461 0.03038 0.20616 50 2PZ 0.00004 -0.00016 -0.00023 -0.00075 0.00000 51 3S -0.00925 -0.44854 -0.68918 0.07307 -0.00038 52 3PX -0.07559 -0.02332 -0.01796 0.17339 -0.02133 53 3PY -0.28141 0.06343 -0.04524 0.02078 0.17988 54 3PZ 0.00016 -0.00042 -0.00064 -0.00050 0.00000 55 4XX -0.00549 -0.00144 0.00375 0.00837 -0.00158 56 4YY -0.00775 0.01234 0.01297 -0.01465 0.00160 57 4ZZ 0.01668 0.00669 0.01015 -0.03348 0.00000 58 4XY -0.02899 0.01182 -0.01021 0.00323 0.00763 59 4XZ -0.00002 0.00004 0.00005 -0.00012 0.00003 60 4YZ -0.00005 -0.00008 0.00006 -0.00001 -0.00026 61 9 N 1S 0.02480 0.02300 -0.04525 0.02415 -0.00003 62 2S -0.09823 -0.04102 0.08088 -0.11716 0.00004 63 2PX -0.06471 0.16470 0.01993 -0.15196 -0.16646 64 2PY 0.12232 0.06881 0.12077 0.20379 -0.12420 65 2PZ -0.00005 -0.00013 0.00025 -0.00074 0.00000 66 3S 0.01246 -0.37309 0.73309 0.07103 0.00052 67 3PX -0.00701 0.06374 0.01352 -0.10425 -0.14514 68 3PY 0.17811 0.03126 0.04156 0.14005 -0.10835 69 3PZ -0.00022 -0.00035 0.00068 -0.00050 0.00000 70 4XX -0.00166 -0.00623 -0.01690 -0.00650 0.00651 71 4YY 0.01967 0.01531 -0.00091 0.00026 -0.00653 72 4ZZ -0.02264 0.00558 -0.01090 -0.03345 -0.00001 73 4XY -0.00416 0.00799 -0.00570 -0.01309 -0.00224 74 4XZ 0.00000 -0.00009 0.00000 0.00007 0.00021 75 4YZ 0.00004 -0.00003 -0.00007 -0.00010 0.00016 76 10 Al 1S -0.03103 0.01572 -0.03095 0.02541 -0.00002 77 2S 0.01798 0.01383 -0.02710 -0.04659 -0.00002 78 2PX -0.10494 -0.13402 -0.02869 0.07353 -0.12331 79 2PY 0.16062 -0.06677 -0.08658 -0.09868 -0.09212 80 2PZ -0.00033 0.00009 -0.00019 0.00001 0.00000 81 3S -1.09577 0.67996 -1.33847 0.79342 -0.00087 82 3PX 0.57839 0.74777 0.17944 -0.44116 0.69073 83 3PY -0.85717 0.38881 0.46547 0.59206 0.51599 84 3PZ 0.00189 -0.00050 0.00101 -0.00009 0.00001 85 4S 1.29536 -1.35552 2.66566 -0.26956 0.00183 86 4PX -0.49829 -0.35745 -1.52963 0.29310 -0.72463 87 4PY 0.73592 -1.40281 1.09204 -0.39417 -0.53978 88 4PZ -0.00082 0.00164 -0.00325 0.00018 -0.00001 89 5XX 0.06187 0.05770 0.15851 -0.11693 0.21664 90 5YY 0.09136 -0.14254 0.00865 -0.07803 -0.21650 91 5ZZ -0.10252 0.01760 -0.03481 0.07923 -0.00004 92 5XY 0.08728 -0.07554 0.05587 -0.07603 -0.07396 93 5XZ 0.00002 0.00006 0.00116 -0.00099 0.00205 94 5YZ -0.00004 0.00099 -0.00099 0.00133 0.00152 95 11 Al 1S 0.02283 0.01891 0.02919 0.02533 0.00002 96 2S -0.01322 0.01660 0.02534 -0.04669 0.00002 97 2PX -0.13610 0.04810 0.03778 -0.12240 -0.01812 98 2PY -0.04844 -0.13378 0.09508 -0.01491 0.15291 99 2PZ 0.00024 0.00011 0.00018 0.00001 0.00000 100 3S 0.80637 0.81782 1.26142 0.78957 0.00070 101 3PX 0.73903 -0.25392 -0.18597 0.73420 0.10153 102 3PY 0.22032 0.75733 -0.53353 0.08930 -0.85646 103 3PZ -0.00138 -0.00059 -0.00095 -0.00009 -0.00001 104 4S -0.95327 -1.62964 -2.50800 -0.26175 -0.00134 105 4PX -0.63586 -0.96193 -1.75467 -0.48208 -0.10735 106 4PY -0.18573 -1.18001 0.48471 -0.06024 0.89755 107 4PZ 0.00059 0.00196 0.00305 0.00016 0.00001 108 5XX 0.01477 0.01428 -0.03315 -0.03060 -0.05280 109 5YY -0.12745 -0.11643 -0.12469 -0.16392 0.05273 110 5ZZ 0.07538 0.02125 0.03302 0.07929 0.00005 111 5XY -0.09335 -0.10978 0.09577 0.01816 0.25364 112 5XZ 0.00002 0.00083 0.00145 0.00164 0.00031 113 5YZ 0.00003 0.00070 -0.00023 0.00019 -0.00253 114 12 Al 1S 0.00819 -0.03475 0.00188 0.02525 0.00001 115 2S -0.00475 -0.03019 0.00154 -0.04673 -0.00001 116 2PX 0.06045 0.01486 -0.15283 0.04886 0.14133 117 2PY 0.02908 0.05676 0.06245 0.11322 -0.06068 118 2PZ 0.00009 -0.00021 0.00001 0.00000 0.00000 119 3S 0.28930 -1.50163 0.08068 0.78645 0.00041 120 3PX -0.27403 -0.07098 0.86206 -0.29291 -0.79157 121 3PY -0.17916 -0.29030 -0.35419 -0.67905 0.33985 122 3PZ -0.00050 0.00113 -0.00006 -0.00008 0.00000 123 4S -0.34215 2.98635 -0.15876 -0.25634 -0.00058 124 4PX 0.23075 -0.85322 -1.11679 0.19199 0.82948 125 4PY 0.15595 -1.81754 0.59630 0.44252 -0.35583 126 4PZ 0.00022 -0.00360 0.00019 0.00015 0.00000 127 5XX -0.12747 0.15128 0.08514 -0.14423 -0.16378 128 5YY 0.08701 0.03659 -0.09535 -0.04976 0.16367 129 5ZZ 0.02704 -0.03939 0.00220 0.07913 0.00002 130 5XY -0.08892 -0.05833 0.10553 0.05710 -0.17946 131 5XZ -0.00004 0.00068 0.00062 -0.00065 -0.00234 132 5YZ 0.00001 0.00150 -0.00037 -0.00151 0.00100 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.47387 0.47722 0.51898 0.51902 0.56250 1 1 H 1S 0.00059 0.00000 -0.00002 0.00033 -0.07627 2 2S -0.00322 0.00001 -0.00037 0.00456 1.03635 3 3PX 0.00003 0.00005 0.00002 0.00010 0.00456 4 3PY -0.00004 0.00004 0.00003 -0.00013 -0.00610 5 3PZ -0.02744 0.00001 0.00292 -0.04369 -0.00006 6 2 H 1S -0.00045 0.00000 0.00006 -0.00002 -0.13554 7 2S -0.00032 0.00001 -0.00081 0.00038 0.36306 8 3PX 0.00010 -0.00001 -0.00008 0.00005 0.00749 9 3PY 0.00001 0.00011 -0.00005 -0.00008 0.00089 10 3PZ -0.02032 0.00001 0.00500 -0.00246 -0.00003 11 3 H 1S 0.00059 0.00000 -0.00027 -0.00018 -0.07632 12 2S -0.00324 0.00000 -0.00383 -0.00257 1.03648 13 3PX 0.00002 -0.00006 -0.00004 -0.00006 0.00301 14 3PY 0.00004 0.00002 -0.00013 -0.00008 0.00700 15 3PZ -0.02746 0.00001 0.03636 0.02438 -0.00006 16 4 H 1S -0.00045 0.00000 0.00000 0.00006 -0.13554 17 2S -0.00031 -0.00001 0.00004 -0.00089 0.36299 18 3PX -0.00006 -0.00009 -0.00008 0.00005 -0.00452 19 3PY 0.00008 -0.00007 -0.00005 -0.00008 0.00605 20 3PZ -0.02032 0.00001 -0.00038 0.00556 -0.00003 21 5 H 1S 0.00059 0.00000 0.00029 -0.00014 -0.07627 22 2S -0.00321 -0.00001 0.00408 -0.00208 1.03622 23 3PX -0.00005 0.00001 -0.00015 0.00007 -0.00755 24 3PY -0.00001 -0.00006 0.00000 0.00003 -0.00090 25 3PZ -0.02744 0.00001 -0.03930 0.01930 -0.00006 26 6 H 1S -0.00045 0.00000 -0.00004 -0.00003 -0.13551 27 2S -0.00033 0.00000 0.00071 0.00048 0.36304 28 3PX -0.00004 0.00011 -0.00008 0.00006 -0.00298 29 3PY -0.00010 -0.00005 -0.00005 -0.00008 -0.00694 30 3PZ -0.02032 0.00001 -0.00464 -0.00311 -0.00003 31 7 N 1S -0.00009 0.00000 0.00011 0.00008 0.01772 32 2S 0.00052 0.00000 -0.00047 -0.00032 -0.05409 33 2PX 0.00021 0.00127 -0.00039 0.00075 0.04960 34 2PY 0.00049 -0.00054 0.00039 -0.00017 0.11549 35 2PZ -0.18376 0.00004 -0.04796 -0.03210 -0.00059 36 3S 0.00019 0.00000 -0.00159 -0.00107 -0.31578 37 3PX -0.00035 -0.00168 0.00010 -0.00072 -0.05855 38 3PY -0.00083 0.00072 -0.00076 -0.00017 -0.13639 39 3PZ -0.05553 0.00005 0.00635 0.00427 -0.00036 40 4XX -0.00002 -0.00001 -0.00005 -0.00009 0.01309 41 4YY 0.00015 0.00001 -0.00003 0.00003 -0.02916 42 4ZZ 0.00006 0.00000 -0.00003 -0.00002 0.01735 43 4XY 0.00010 -0.00001 0.00007 -0.00001 -0.02569 44 4XZ 0.01749 0.05122 -0.01101 0.03406 0.00008 45 4YZ 0.04067 -0.02201 0.02723 0.00046 0.00020 46 8 N 1S -0.00010 0.00000 -0.00012 0.00006 0.01771 47 2S 0.00052 0.00000 0.00052 -0.00026 -0.05409 48 2PX -0.00052 -0.00016 0.00028 -0.00001 -0.12479 49 2PY -0.00007 0.00136 -0.00037 -0.00082 -0.01484 50 2PZ -0.18385 0.00005 0.05173 -0.02539 -0.00066 51 3S 0.00020 -0.00001 0.00175 -0.00085 -0.31566 52 3PX 0.00089 0.00022 -0.00076 0.00028 0.14736 53 3PY 0.00010 -0.00180 0.00022 0.00067 0.01748 54 3PZ -0.05551 0.00007 -0.00693 0.00332 -0.00035 55 4XX 0.00018 0.00000 0.00000 0.00002 -0.03789 56 4YY -0.00005 0.00000 0.00009 -0.00006 0.02181 57 4ZZ 0.00006 0.00000 0.00003 -0.00002 0.01734 58 4XY 0.00003 0.00002 -0.00004 -0.00005 -0.00828 59 4XZ -0.04398 -0.00655 0.02410 -0.00694 -0.00021 60 4YZ -0.00518 0.05537 -0.01378 -0.03468 -0.00003 61 9 N 1S -0.00010 0.00000 0.00001 -0.00014 0.01772 62 2S 0.00052 0.00000 -0.00004 0.00058 -0.05406 63 2PX 0.00031 -0.00110 -0.00071 -0.00020 0.07520 64 2PY -0.00043 -0.00082 -0.00055 0.00017 -0.10073 65 2PZ -0.18379 0.00014 -0.00390 0.05742 -0.00067 66 3S 0.00020 0.00001 -0.00012 0.00194 -0.31584 67 3PX -0.00053 0.00146 0.00053 0.00052 -0.08885 68 3PY 0.00072 0.00108 0.00046 -0.00062 0.11903 69 3PZ -0.05554 -0.00003 0.00044 -0.00763 -0.00035 70 4XX 0.00003 0.00002 0.00005 0.00007 0.00068 71 4YY 0.00010 -0.00002 -0.00006 0.00003 -0.01673 72 4ZZ 0.00006 0.00000 0.00000 0.00003 0.01735 73 4XY -0.00013 -0.00001 -0.00003 0.00007 0.03398 74 4XZ 0.02648 -0.04469 -0.02893 -0.01685 0.00013 75 4YZ -0.03548 -0.03335 -0.02371 0.01838 -0.00018 76 10 Al 1S -0.00006 0.00000 0.00001 -0.00011 0.00055 77 2S 0.00028 0.00000 0.00002 -0.00022 0.00338 78 2PX -0.00027 -0.00031 0.00016 0.00022 0.03461 79 2PY 0.00036 -0.00024 0.00016 -0.00027 -0.04633 80 2PZ -0.02072 0.00001 -0.00112 0.01661 0.00010 81 3S -0.00140 -0.00002 0.00039 -0.00560 0.06592 82 3PX 0.00132 0.00082 -0.00086 -0.00126 -0.25791 83 3PY -0.00178 0.00062 -0.00086 0.00156 0.34531 84 3PZ 0.10649 -0.00005 0.00819 -0.12155 -0.00087 85 4S 0.00175 0.00005 -0.00088 0.01267 -0.56975 86 4PX -0.00004 -0.00323 0.00313 -0.00598 -0.26804 87 4PY 0.00008 -0.00237 0.00140 0.00834 0.35889 88 4PZ -0.04557 0.00000 -0.01783 0.26569 -0.00078 89 5XX 0.00134 0.00263 -0.00043 0.00132 -0.01233 90 5YY 0.00263 -0.00262 0.00024 0.00168 -0.25605 91 5ZZ -0.00283 -0.00001 0.00015 -0.00233 0.19298 92 5XY -0.00252 -0.00089 0.00014 -0.00064 0.47525 93 5XZ -0.32918 -0.44927 0.21987 -0.45083 -0.00205 94 5YZ 0.44045 -0.33576 0.09951 0.63009 0.00286 95 11 Al 1S -0.00006 0.00000 -0.00010 0.00005 0.00056 96 2S 0.00028 0.00000 -0.00020 0.00010 0.00338 97 2PX 0.00044 -0.00005 -0.00032 0.00013 -0.05743 98 2PY 0.00005 0.00039 0.00006 0.00022 -0.00680 99 2PZ -0.02072 0.00001 0.01495 -0.00734 0.00010 100 3S -0.00141 0.00002 -0.00504 0.00249 0.06611 101 3PX -0.00219 0.00011 0.00184 -0.00079 0.42809 102 3PY -0.00027 -0.00102 -0.00031 -0.00118 0.05076 103 3PZ 0.10650 -0.00004 -0.10937 0.05373 -0.00086 104 4S 0.00177 -0.00006 0.01138 -0.00563 -0.56985 105 4PX 0.00010 -0.00051 0.00897 -0.00491 0.44461 106 4PY 0.00002 0.00397 0.00253 0.00245 0.05284 107 4PZ -0.04557 0.00003 0.23903 -0.11741 -0.00078 108 5XX 0.00420 -0.00064 0.00183 -0.00096 -0.55141 109 5YY -0.00022 0.00062 0.00086 -0.00035 0.28316 110 5ZZ -0.00282 0.00001 -0.00210 0.00102 0.19282 111 5XY 0.00061 0.00307 0.00031 0.00030 -0.11582 112 5XZ 0.54595 -0.06624 0.67981 -0.36478 0.00348 113 5YZ 0.06496 0.55690 0.18545 0.17032 0.00049 114 12 Al 1S -0.00006 0.00000 0.00009 0.00006 0.00056 115 2S 0.00028 0.00000 0.00018 0.00012 0.00337 116 2PX -0.00018 0.00036 0.00000 -0.00025 0.02282 117 2PY -0.00041 -0.00015 -0.00032 -0.00011 0.05314 118 2PZ -0.02071 0.00001 -0.01384 -0.00927 0.00010 119 3S -0.00135 -0.00001 0.00461 0.00309 0.06632 120 3PX 0.00087 -0.00094 0.00005 0.00137 -0.17011 121 3PY 0.00204 0.00040 0.00182 0.00065 -0.39605 122 3PZ 0.10642 -0.00005 0.10126 0.06784 -0.00083 123 4S 0.00167 0.00001 -0.01042 -0.00698 -0.57038 124 4PX 0.00000 0.00366 0.00507 -0.00032 -0.17663 125 4PY -0.00003 -0.00158 0.00706 0.00633 -0.41138 126 4PZ -0.04547 0.00003 -0.22116 -0.14825 -0.00079 127 5XX 0.00042 -0.00197 -0.00105 -0.00040 0.16144 128 5YY 0.00353 0.00197 -0.00138 -0.00124 -0.42996 129 5ZZ -0.00280 0.00000 0.00190 0.00127 0.19294 130 5XY 0.00189 -0.00217 -0.00053 -0.00002 -0.35951 131 5XZ -0.21684 0.51553 0.37522 -0.00985 -0.00137 132 5YZ -0.50563 -0.22108 0.54047 0.47462 -0.00318 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.57849 0.57852 0.62815 0.62819 0.65973 1 1 H 1S 0.00016 -0.00015 0.02241 -0.21910 0.03847 2 2S -0.00149 0.00139 -0.13322 1.30167 -0.04174 3 3PX 0.00004 0.00004 0.00674 0.00920 -0.00366 4 3PY 0.00003 0.00003 0.00683 -0.01068 0.00492 5 3PZ -0.00777 0.00790 -0.00001 0.00010 -0.00003 6 2 H 1S -0.00042 -0.00009 0.09139 -0.04108 0.12076 7 2S 0.00083 0.00018 -0.29338 0.13167 0.11483 8 3PX 0.00005 0.00002 0.00345 -0.00159 0.02172 9 3PY 0.00002 -0.00005 0.00050 0.00000 0.00257 10 3PZ -0.02996 -0.00777 0.00004 -0.00002 0.00008 11 3 H 1S 0.00006 0.00022 0.17842 0.12899 0.03862 12 2S -0.00059 -0.00214 -1.06033 -0.76629 -0.04259 13 3PX 0.00007 -0.00002 0.00062 -0.01037 -0.00242 14 3PY -0.00003 0.00001 -0.01273 -0.00456 -0.00565 15 3PZ -0.00295 -0.01068 -0.00008 -0.00006 -0.00003 16 4 H 1S 0.00031 -0.00030 -0.01040 0.09979 0.12066 17 2S -0.00061 0.00058 0.03285 -0.31998 0.11515 18 3PX -0.00001 -0.00005 0.00041 -0.00228 -0.01308 19 3PY -0.00005 0.00001 -0.00021 0.00309 0.01751 20 3PZ 0.02171 -0.02206 0.00000 0.00004 0.00008 21 5 H 1S -0.00021 -0.00005 -0.20098 0.09009 0.03825 22 2S 0.00201 0.00043 1.19430 -0.53527 -0.04069 23 3PX 0.00000 -0.00001 -0.01326 0.00471 0.00607 24 3PY -0.00002 0.00007 0.00235 0.00933 0.00073 25 3PZ 0.01073 0.00278 0.00009 -0.00004 -0.00003 26 6 H 1S 0.00012 0.00043 -0.08145 -0.05877 0.12051 27 2S -0.00024 -0.00087 0.26075 0.18844 0.11516 28 3PX -0.00004 0.00003 0.00135 0.00075 -0.00863 29 3PY 0.00003 0.00004 0.00283 0.00215 -0.02009 30 3PZ 0.00825 0.02983 -0.00004 -0.00003 0.00008 31 7 N 1S 0.00004 0.00013 0.00207 0.00148 -0.03830 32 2S 0.00006 0.00021 0.00723 0.00526 0.09269 33 2PX 0.00009 0.00026 0.08924 -0.06827 0.06959 34 2PY 0.00017 0.00063 0.03400 0.08158 0.16183 35 2PZ 0.12550 0.45354 -0.00044 -0.00031 -0.00057 36 3S -0.00069 -0.00249 -0.15763 -0.11358 0.53572 37 3PX 0.00107 -0.00075 -0.16417 0.20966 0.12870 38 3PY -0.00079 -0.00086 0.04717 -0.10663 0.30004 39 3PZ -0.02252 -0.08140 -0.00012 -0.00008 0.00121 40 4XX 0.00007 0.00017 0.01560 -0.00581 0.00068 41 4YY -0.00001 0.00006 -0.04085 -0.01247 0.02290 42 4ZZ -0.00001 -0.00003 0.01570 0.01135 0.02543 43 4XY 0.00000 -0.00008 -0.01560 -0.02998 0.01353 44 4XZ -0.03215 -0.00269 0.00005 0.00001 -0.00002 45 4YZ 0.00559 -0.02851 0.00008 0.00007 -0.00005 46 8 N 1S -0.00013 -0.00004 -0.00228 0.00103 -0.03832 47 2S -0.00020 -0.00005 -0.00826 0.00369 0.09272 48 2PX 0.00071 0.00020 0.06885 -0.04591 -0.17485 49 2PY 0.00007 0.00005 0.05639 0.10216 -0.02057 50 2PZ -0.45543 -0.11807 0.00049 -0.00022 -0.00057 51 3S 0.00252 0.00068 0.17650 -0.07935 0.53613 52 3PX -0.00106 -0.00045 -0.00962 0.04166 -0.32458 53 3PY -0.00044 0.00123 -0.12036 -0.26087 -0.03866 54 3PZ 0.08177 0.02120 0.00013 -0.00006 0.00121 55 4XX -0.00002 0.00001 0.04796 -0.01665 0.02760 56 4YY -0.00020 -0.00006 -0.01959 0.00391 -0.00396 57 4ZZ 0.00003 0.00001 -0.01770 0.00793 0.02540 58 4XY 0.00004 -0.00003 0.00012 -0.02352 0.00437 59 4XZ -0.02816 -0.00329 0.00010 -0.00005 0.00006 60 4YZ 0.00498 -0.03249 0.00002 0.00002 0.00001 61 9 N 1S 0.00010 -0.00010 0.00028 -0.00250 -0.03832 62 2S 0.00015 -0.00015 0.00085 -0.00892 0.09265 63 2PX 0.00032 -0.00031 0.09825 -0.03928 0.10554 64 2PY -0.00040 0.00044 0.06308 0.07252 -0.14091 65 2PZ 0.33001 -0.33537 -0.00005 0.00053 -0.00058 66 3S -0.00181 0.00187 -0.02019 0.19279 0.53615 67 3PX 0.00027 0.00124 -0.23231 -0.00827 0.19545 68 3PY 0.00118 -0.00010 -0.16996 -0.03853 -0.26211 69 3PZ -0.05922 0.06020 -0.00002 0.00014 0.00121 70 4XX 0.00012 -0.00008 0.01762 0.00720 0.00721 71 4YY 0.00004 -0.00008 -0.02083 0.02381 0.01635 72 4ZZ -0.00002 0.00002 0.00197 -0.01927 0.02540 73 4XY 0.00007 -0.00009 -0.00211 -0.04035 -0.01792 74 4XZ -0.03069 -0.00645 0.00003 -0.00007 -0.00004 75 4YZ 0.00185 -0.02998 0.00000 0.00009 0.00005 76 10 Al 1S 0.00001 -0.00001 0.00000 0.00000 -0.00968 77 2S 0.00000 0.00000 0.00169 -0.01664 0.02157 78 2PX -0.00007 0.00001 0.00272 0.00814 -0.03238 79 2PY 0.00003 -0.00007 0.00365 -0.01016 0.04337 80 2PZ -0.01686 0.01714 0.00000 0.00000 -0.00009 81 3S 0.00045 -0.00047 0.00222 -0.02107 -0.23039 82 3PX 0.00060 -0.00053 -0.09055 -0.13601 0.24357 83 3PY -0.00073 0.00076 -0.09414 0.16023 -0.32649 84 3PZ 0.07144 -0.07265 0.00002 -0.00018 0.00059 85 4S -0.00236 0.00249 0.07392 -0.72024 -0.16795 86 4PX 0.00116 -0.00139 0.05300 -0.30467 0.02119 87 4PY -0.00179 0.00162 -0.02582 0.41257 -0.02830 88 4PZ -0.05898 0.05996 0.00019 -0.00177 -0.00032 89 5XX -0.00068 0.00031 0.17520 -0.17279 -0.38926 90 5YY 0.00040 0.00000 -0.10673 -0.49067 -0.29498 91 5ZZ -0.00021 0.00019 -0.05268 0.51033 0.55998 92 5XY -0.00128 0.00137 -0.11012 0.55241 -0.18480 93 5XZ 0.32183 0.47193 -0.00038 -0.00169 -0.00101 94 5YZ 0.40233 0.18776 -0.00063 0.00214 0.00135 95 11 Al 1S -0.00001 0.00000 0.00001 0.00000 -0.00968 96 2S 0.00001 0.00000 -0.01530 0.00685 0.02153 97 2PX -0.00009 -0.00001 -0.01213 0.00484 0.05375 98 2PY 0.00000 -0.00005 0.00037 0.00463 0.00637 99 2PZ 0.02328 0.00604 0.00000 0.00000 -0.00009 100 3S -0.00063 -0.00017 -0.01910 0.00869 -0.23038 101 3PX 0.00128 0.00030 0.19779 -0.07173 -0.40440 102 3PY 0.00013 0.00008 -0.02994 -0.12772 -0.04807 103 3PZ -0.09867 -0.02559 -0.00016 0.00007 0.00059 104 4S 0.00329 0.00093 -0.66059 0.29612 -0.16839 105 4PX 0.00291 0.00075 0.46602 -0.21236 -0.03462 106 4PY 0.00039 -0.00011 0.06651 -0.00026 -0.00411 107 4PZ 0.08146 0.02114 -0.00162 0.00073 -0.00032 108 5XX -0.00140 -0.00038 -0.73805 0.37265 -0.18057 109 5YY 0.00180 0.00050 0.12982 -0.09982 -0.50417 110 5ZZ 0.00028 0.00006 0.46771 -0.20986 0.56021 111 5XY -0.00054 0.00019 -0.19973 -0.11121 0.04472 112 5XZ -0.15722 -0.12581 0.00251 -0.00103 0.00167 113 5YZ -0.19542 0.66689 0.00001 -0.00075 0.00020 114 12 Al 1S 0.00000 0.00001 0.00000 0.00000 -0.00969 115 2S 0.00000 -0.00001 0.01355 0.00979 0.02162 116 2PX -0.00005 -0.00003 -0.00181 -0.00628 -0.02137 117 2PY -0.00001 -0.00009 -0.01073 -0.00563 -0.04976 118 2PZ -0.00640 -0.02317 0.00000 0.00000 -0.00009 119 3S 0.00017 0.00064 0.01719 0.01240 -0.23041 120 3PX 0.00017 0.00052 -0.00235 0.14506 0.16082 121 3PY 0.00033 0.00123 0.18678 0.07203 0.37450 122 3PZ 0.02714 0.09819 0.00014 0.00010 0.00059 123 4S -0.00090 -0.00324 0.58667 0.42404 -0.16770 124 4PX 0.00014 0.00124 0.17946 0.09886 0.01417 125 4PY 0.00084 0.00274 0.37765 0.28613 0.03289 126 4PZ -0.02244 -0.08108 0.00143 0.00103 -0.00032 127 5XX -0.00055 -0.00130 0.05733 -0.10474 -0.45719 128 5YY 0.00045 0.00094 0.48381 0.49541 -0.22692 129 5ZZ -0.00008 -0.00031 -0.41622 -0.30049 0.56002 130 5XY 0.00020 0.00148 0.41948 0.14327 0.14008 131 5XZ 0.59991 -0.24163 0.00049 0.00113 -0.00066 132 5YZ -0.31115 -0.09022 0.00216 0.00123 -0.00153 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.75526 0.78562 0.78569 0.86360 0.86361 1 1 H 1S 0.00001 -0.06157 -0.07053 -0.00361 0.15114 2 2S -0.00009 0.25836 0.29582 0.00367 -0.12916 3 3PX -0.00643 0.02498 -0.00932 0.00007 -0.00345 4 3PY -0.00480 0.00575 -0.02174 -0.00015 0.00461 5 3PZ 0.00000 0.00001 0.00001 0.00074 0.00012 6 2 H 1S 0.00010 0.06757 -0.19781 0.01063 -0.44431 7 2S -0.00003 0.01982 -0.05806 -0.02604 1.05947 8 3PX 0.00605 0.00459 -0.01772 0.00268 -0.11383 9 3PY -0.05100 0.01172 0.00171 0.00029 -0.01348 10 3PZ 0.00000 0.00007 -0.00021 0.03959 0.00117 11 3 H 1S 0.00003 0.09183 -0.01806 -0.00346 0.15106 12 2S -0.00006 -0.38527 0.07579 0.00446 -0.12914 13 3PX 0.00737 -0.01160 -0.02688 0.00005 -0.00228 14 3PY -0.00317 -0.01180 0.01484 0.00019 -0.00529 15 3PZ 0.00000 -0.00002 0.00000 0.00192 -0.00007 16 4 H 1S -0.00012 0.13745 0.15750 0.01093 -0.44368 17 2S 0.00007 0.04034 0.04627 -0.02586 1.05805 18 3PX 0.04113 -0.00015 -0.01445 -0.00180 0.06850 19 3PY 0.03072 0.01496 0.00650 0.00220 -0.09175 20 3PZ 0.00000 0.00014 0.00016 -0.01099 -0.00247 21 5 H 1S -0.00004 -0.03033 0.08861 -0.00403 0.15106 22 2S 0.00016 0.12724 -0.37155 0.00136 -0.12932 23 3PX -0.00095 -0.00852 0.01358 -0.00007 0.00572 24 3PY 0.00797 0.02865 0.01177 -0.00002 0.00068 25 3PZ 0.00000 0.00001 -0.00001 -0.00267 -0.00012 26 6 H 1S 0.00002 -0.20528 0.04035 0.01103 -0.44371 27 2S -0.00004 -0.05990 0.01174 -0.02581 1.05841 28 3PX -0.04716 0.00505 -0.01198 -0.00122 0.04517 29 3PY 0.02025 0.01749 0.00127 -0.00261 0.10525 30 3PZ 0.00000 -0.00021 0.00004 -0.02848 0.00043 31 7 N 1S 0.00001 0.03764 -0.00740 0.00084 -0.03350 32 2S -0.00010 -0.17913 0.03524 -0.00428 0.12042 33 2PX 0.01014 -0.12238 -0.35188 0.00326 -0.15843 34 2PY -0.00446 -0.08871 0.17896 0.01011 -0.36890 35 2PZ 0.00000 0.00105 -0.00021 0.49037 -0.01005 36 3S 0.00007 -0.48184 0.09478 0.00305 -0.03599 37 3PX -1.32105 -0.23389 -0.19773 -0.01100 0.33890 38 3PY 0.56737 -0.41757 0.18666 -0.01976 0.79081 39 3PZ 0.00000 -0.00260 0.00051 -0.77513 0.01631 40 4XX 0.04307 -0.01054 0.00369 -0.00048 0.00249 41 4YY -0.04310 -0.06406 0.01099 0.00295 -0.12801 42 4ZZ -0.00002 -0.02190 0.00432 -0.00176 0.06481 43 4XY 0.04725 -0.03182 0.00803 0.00220 -0.07931 44 4XZ -0.00023 0.00016 0.00002 0.03328 0.00069 45 4YZ 0.00010 0.00035 -0.00009 0.04134 -0.00099 46 8 N 1S 0.00000 -0.01239 0.03629 0.00079 -0.03354 47 2S -0.00001 0.05898 -0.17286 -0.00110 0.12067 48 2PX -0.00127 -0.08707 0.10897 -0.00867 0.39881 49 2PY 0.01094 0.37219 0.14364 -0.00137 0.04726 50 2PZ -0.00001 -0.00034 0.00101 -0.68200 -0.02268 51 3S 0.00034 0.15850 -0.46414 -0.00213 -0.03622 52 3PX 0.16902 -0.18469 0.44604 0.01899 -0.85473 53 3PY -1.42857 0.22578 0.13716 0.00145 -0.10115 54 3PZ 0.00001 0.00085 -0.00250 1.07772 0.03626 55 4XX 0.01392 0.02410 -0.07212 0.00389 -0.15505 56 4YY -0.01389 0.00045 0.00018 0.00002 0.02945 57 4ZZ -0.00001 0.00721 -0.02114 -0.00134 0.06490 58 4XY -0.06676 0.00572 -0.00923 0.00051 -0.02560 59 4XZ 0.00003 0.00013 -0.00037 0.07005 0.00203 60 4YZ -0.00025 -0.00004 -0.00006 0.01326 -0.00058 61 9 N 1S -0.00001 -0.02522 -0.02891 0.00083 -0.03348 62 2S 0.00010 0.11996 0.13763 -0.00345 0.12021 63 2PX -0.00866 0.29426 -0.15191 0.00498 -0.24013 64 2PY -0.00662 0.11144 -0.23789 -0.00890 0.32149 65 2PZ 0.00001 -0.00071 -0.00081 0.18929 0.03993 66 3S -0.00034 0.32262 0.36981 0.00172 -0.03578 67 3PX 1.15200 0.34773 0.08230 -0.01544 0.51409 68 3PY 0.86079 -0.13850 -0.39482 0.01543 -0.68912 69 3PZ -0.00001 0.00173 0.00199 -0.29924 -0.06269 70 4XX -0.05699 0.01610 0.02161 0.00083 -0.03591 71 4YY 0.05699 0.03383 0.03566 0.00202 -0.08969 72 4ZZ 0.00002 0.01466 0.01684 -0.00166 0.06478 73 4XY 0.01949 -0.02795 -0.03308 -0.00270 0.10485 74 4XZ 0.00020 -0.00019 -0.00015 0.02718 0.00291 75 4YZ 0.00015 0.00018 0.00026 -0.00432 -0.00355 76 10 Al 1S 0.00000 0.01284 0.01470 0.00014 -0.00539 77 2S 0.00000 -0.05305 -0.06074 0.00010 -0.00758 78 2PX 0.10740 0.04410 0.04163 0.00047 -0.00526 79 2PY 0.08024 -0.04988 -0.06372 -0.00001 0.00711 80 2PZ 0.00000 0.00012 0.00013 0.00493 0.00089 81 3S -0.00005 0.27917 0.31984 0.00637 -0.26091 82 3PX -1.16490 -0.33823 -0.24155 -0.00796 0.19537 83 3PY -0.87036 0.30205 0.45464 0.00459 -0.26225 84 3PZ -0.00001 -0.00072 -0.00082 -0.04104 -0.00672 85 4S -0.00084 0.40903 0.46814 0.00700 -0.21978 86 4PX -0.11055 -0.13975 -0.28138 -0.00060 0.02248 87 4PY -0.08311 0.31264 0.26718 0.00215 -0.03044 88 4PZ 0.00000 0.00001 0.00001 -0.06373 -0.01201 89 5XX 0.55869 0.50985 0.13753 0.00480 -0.10805 90 5YY -0.55913 -0.05590 0.38203 0.00086 -0.10804 91 5ZZ 0.00029 -0.49635 -0.56824 -0.00510 0.18836 92 5XY -0.19130 0.16530 0.34170 0.00019 -0.00083 93 5XZ 0.00233 -0.00055 0.00133 -0.37988 0.00181 94 5YZ 0.00173 -0.00128 0.00000 -0.35997 -0.01179 95 11 Al 1S 0.00000 0.00632 -0.01847 0.00010 -0.00539 96 2S -0.00003 -0.02610 0.07631 0.00050 -0.00761 97 2PX 0.01575 -0.03323 0.09450 0.00003 0.00880 98 2PY -0.13309 0.00301 0.01355 0.00010 0.00102 99 2PZ 0.00000 0.00006 -0.00017 -0.01752 -0.00073 100 3S -0.00001 0.13734 -0.40174 0.00647 -0.26115 101 3PX -0.17092 0.23048 -0.63027 0.00651 -0.32498 102 3PY 1.44377 -0.08693 -0.11338 -0.00018 -0.03832 103 3PZ 0.00001 -0.00035 0.00103 0.14566 0.00670 104 4S 0.00051 0.20106 -0.58800 -0.00043 -0.22065 105 4PX -0.01594 0.15215 -0.48075 -0.00321 -0.03816 106 4PY 0.13722 0.11303 -0.02451 -0.00018 -0.00453 107 4PZ 0.00000 0.00001 -0.00002 0.22749 0.00892 108 5XX -0.13621 0.07530 0.00084 0.00450 -0.10715 109 5YY 0.13656 0.14807 -0.65375 -0.00052 -0.10919 110 5ZZ -0.00027 -0.24422 0.71393 -0.00288 0.18854 111 5XY 0.65416 -0.35416 -0.02664 0.00013 0.00046 112 5XZ 0.00035 -0.00016 0.00105 0.23199 0.00683 113 5YZ -0.00288 -0.00154 -0.00041 -0.10694 0.02312 114 12 Al 1S 0.00000 -0.01914 0.00376 0.00015 -0.00539 115 2S 0.00002 0.07913 -0.01556 -0.00005 -0.00755 116 2PX -0.12322 -0.04033 0.00103 0.00041 -0.00344 117 2PY 0.05291 -0.09034 0.02072 0.00026 -0.00815 118 2PZ 0.00000 -0.00017 0.00003 0.01269 -0.00040 119 3S -0.00006 -0.41634 0.08182 0.00632 -0.26077 120 3PX 1.33605 0.28268 0.05730 -0.00608 0.12845 121 3PY -0.57375 0.59965 -0.16626 -0.00731 0.30060 122 3PZ 0.00000 0.00106 -0.00021 -0.10557 0.00399 123 4S 0.00035 -0.61014 0.11974 0.00960 -0.22015 124 4PX 0.12727 0.17894 -0.12844 -0.00100 0.01483 125 4PY -0.05478 0.46547 -0.05141 -0.00385 0.03505 126 4PZ 0.00000 -0.00002 0.00000 -0.16437 0.00469 127 5XX -0.42267 -0.60458 -0.10771 0.00536 -0.10838 128 5YY 0.42279 -0.07206 0.24061 0.00088 -0.10769 129 5ZZ -0.00001 0.74015 -0.14545 -0.00586 0.18842 130 5XY -0.46360 0.22466 -0.29254 -0.00043 0.00099 131 5XZ -0.00264 -0.00012 0.00153 -0.29277 -0.02765 132 5YZ 0.00114 -0.00107 -0.00044 0.29714 0.00594 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.86361 0.87507 0.88580 0.88582 0.91823 1 1 H 1S 0.00701 0.00030 0.04961 -0.04607 0.02272 2 2S -0.00808 0.00039 -0.11662 0.10823 -0.02601 3 3PX -0.00022 0.00001 0.00545 -0.00333 -0.00838 4 3PY 0.00027 -0.00001 -0.00549 0.00639 -0.00662 5 3PZ -0.00264 -0.00274 0.00004 -0.00003 0.00000 6 2 H 1S -0.02154 -0.00102 0.46600 0.14372 0.44495 7 2S 0.05155 0.00376 -0.94859 -0.29279 -1.16402 8 3PX -0.00549 -0.00042 0.06018 0.01063 0.11178 9 3PY -0.00078 -0.00005 -0.01200 0.06332 -0.01491 10 3PZ -0.01006 0.02772 0.00009 0.00003 0.00023 11 3 H 1S 0.00758 0.00028 0.01509 0.06615 -0.28655 12 2S -0.00494 0.00038 -0.03540 -0.15522 0.32882 13 3PX -0.00007 0.00000 0.00231 0.00370 -0.00574 14 3PY -0.00022 0.00001 0.00154 0.00951 -0.00152 15 3PZ 0.00197 -0.00274 0.00001 0.00005 0.00000 16 4 H 1S -0.02181 -0.00101 -0.35789 0.33148 0.03843 17 2S 0.05134 0.00375 0.72856 -0.67509 -0.10027 18 3PX 0.00337 0.00025 0.06195 0.01306 -0.04551 19 3PY -0.00457 -0.00034 -0.00971 0.06158 -0.02226 20 3PZ 0.03922 0.02780 -0.00007 0.00006 0.00002 21 5 H 1S 0.00742 0.00030 -0.06444 -0.01990 0.26381 22 2S -0.00582 0.00039 0.15185 0.04687 -0.30272 23 3PX 0.00027 -0.00001 0.00997 0.00288 -0.00264 24 3PY -0.00001 0.00000 0.00070 0.00188 -0.00635 25 3PZ 0.00068 -0.00274 -0.00005 -0.00001 0.00000 26 6 H 1S -0.02140 -0.00101 -0.10877 -0.47541 -0.48356 27 2S 0.05156 0.00375 0.22148 0.96810 1.26498 28 3PX 0.00225 0.00017 0.06317 0.01029 0.02679 29 3PY 0.00501 0.00039 -0.01226 0.06040 0.11768 30 3PZ -0.02924 0.02780 -0.00002 -0.00009 -0.00025 31 7 N 1S -0.00160 -0.00012 -0.01095 -0.04794 -0.01866 32 2S 0.00449 0.00081 0.08363 0.36584 0.19963 33 2PX -0.00651 -0.00101 -0.18681 0.06767 -0.05825 34 2PY -0.01762 -0.00235 0.09491 0.03621 -0.44735 35 2PZ 0.50347 -0.56499 0.00033 0.00145 0.00092 36 3S 0.00048 -0.00084 -0.01835 -0.07913 -0.45156 37 3PX 0.01799 0.00227 1.47082 -0.20849 -0.15658 38 3PY 0.03619 0.00527 -0.55486 0.42434 0.91867 39 3PZ -0.79570 0.83779 -0.00034 -0.00151 -0.00109 40 4XX -0.00041 0.00018 -0.02847 0.08440 0.05296 41 4YY -0.00631 -0.00041 0.03118 -0.07233 -0.11767 42 4ZZ 0.00297 0.00028 0.02153 0.09413 0.08159 43 4XY -0.00370 -0.00036 -0.06868 -0.07132 -0.08087 44 4XZ 0.00795 -0.02416 0.00000 0.00015 0.00023 45 4YZ 0.05374 -0.05621 0.00009 0.00033 0.00050 46 8 N 1S -0.00162 -0.00013 0.04698 0.01450 0.01715 47 2S 0.00540 0.00082 -0.35866 -0.11066 -0.18359 48 2PX 0.01928 0.00254 0.05113 0.04218 -0.41535 49 2PY 0.00093 0.00031 0.06968 -0.20187 0.10970 50 2PZ 0.17320 -0.56364 -0.00144 -0.00045 -0.00085 51 3S -0.00100 -0.00084 0.07788 0.02381 0.41572 52 3PX -0.04068 -0.00571 0.35475 -0.08855 0.79124 53 3PY -0.00800 -0.00071 -0.43548 1.53920 -0.55936 54 3PZ -0.27367 0.83558 0.00151 0.00047 0.00101 55 4XX -0.00754 -0.00054 0.09258 0.01286 0.13188 56 4YY 0.00122 0.00030 -0.10448 -0.01656 -0.07228 57 4ZZ 0.00309 0.00028 -0.09227 -0.02846 -0.07506 58 4XY -0.00133 -0.00012 0.00489 0.07689 0.00762 59 4XZ -0.02023 0.06061 0.00036 0.00012 0.00051 60 4YZ 0.01705 0.00718 0.00005 -0.00002 0.00008 61 9 N 1S -0.00166 -0.00012 -0.03607 0.03343 0.00148 62 2S 0.00768 0.00082 0.27525 -0.25514 -0.01599 63 2PX -0.01261 -0.00153 -0.08982 -0.15137 0.24545 64 2PY 0.01625 0.00206 -0.12320 -0.06078 0.14059 65 2PZ -0.67576 -0.56502 0.00110 -0.00103 -0.00007 66 3S -0.00474 -0.00085 -0.05987 0.05505 0.03611 67 3PX 0.02551 0.00342 1.01514 0.81827 -0.96226 68 3PY -0.03566 -0.00463 0.46930 0.87900 -0.64176 69 3PZ 1.06798 0.83779 -0.00116 0.00108 0.00008 70 4XX -0.00121 0.00001 -0.01623 -0.06891 0.02988 71 4YY -0.00407 -0.00024 0.02524 0.06045 -0.02479 72 4ZZ 0.00340 0.00028 0.07084 -0.06563 -0.00650 73 4XY 0.00546 0.00047 0.09660 -0.06083 -0.01982 74 4XZ -0.03781 -0.03663 0.00015 -0.00018 0.00000 75 4YZ 0.05966 0.04900 -0.00024 0.00019 0.00006 76 10 Al 1S -0.00029 -0.00003 -0.00239 0.00221 -0.00055 77 2S -0.00005 -0.00045 -0.07265 0.06748 -0.00443 78 2PX -0.00033 -0.00008 -0.06062 -0.07764 0.02550 79 2PY 0.00062 0.00011 -0.05811 -0.04602 0.01689 80 2PZ -0.01744 0.02847 -0.00006 0.00005 0.00000 81 3S -0.01260 -0.00308 -0.37212 0.34515 -0.03873 82 3PX 0.00960 0.00184 0.72966 0.51681 -0.32896 83 3PY -0.01461 -0.00248 0.26509 0.64543 -0.27640 84 3PZ 0.14506 -0.25583 0.00105 -0.00097 0.00009 85 4S -0.01649 0.00028 -0.59511 0.55212 -0.03551 86 4PX 0.00374 -0.00054 0.43943 0.04640 0.20166 87 4PY -0.00466 0.00072 -0.11610 0.44691 0.12117 88 4PZ 0.22601 -0.14796 0.00012 -0.00011 0.00003 89 5XX -0.00611 -0.00057 -0.62976 -0.19468 -0.01878 90 5YY -0.00571 -0.00121 0.29862 0.50201 -0.01413 91 5ZZ 0.01088 0.00057 0.11098 -0.10273 0.01760 92 5XY -0.00296 0.00122 -0.16206 0.41679 -0.02288 93 5XZ -0.24692 0.12313 -0.00132 -0.00147 0.00092 94 5YZ 0.08586 -0.16381 -0.00105 -0.00104 0.00076 95 11 Al 1S -0.00025 -0.00003 0.00311 0.00095 -0.00637 96 2S -0.00045 -0.00045 0.09471 0.02925 -0.05175 97 2PX 0.00032 0.00014 0.00906 0.01790 -0.02194 98 2PY 0.00041 0.00002 0.03748 -0.11575 0.01464 99 2PZ 0.00444 0.02851 0.00007 0.00002 -0.00002 100 3S -0.01271 -0.00308 0.48476 0.14949 -0.45272 101 3PX -0.01498 -0.00306 0.32797 -0.03346 -0.25656 102 3PY -0.00547 -0.00037 -0.28604 1.04767 -0.27292 103 3PZ -0.03688 -0.25614 -0.00137 -0.00042 0.00112 104 4S -0.00926 0.00029 0.77536 0.23935 -0.41437 105 4PX -0.00091 0.00090 0.47511 0.09547 -0.28946 106 4PY 0.00070 0.00011 -0.06705 0.41103 0.09824 107 4PZ -0.05770 -0.14843 -0.00015 -0.00005 0.00037 108 5XX -0.00523 -0.00197 -0.08070 -0.17065 0.03230 109 5YY -0.00495 0.00019 0.51206 0.30386 -0.41515 110 5ZZ 0.00872 0.00056 -0.14442 -0.04448 0.20521 111 5XY -0.00224 -0.00031 -0.29104 0.61016 0.06000 112 5XZ 0.00676 -0.20395 -0.00002 0.00030 0.00059 113 5YZ -0.52564 -0.02417 0.00074 -0.00233 0.00074 114 12 Al 1S -0.00024 -0.00003 -0.00073 -0.00317 0.00691 115 2S -0.00060 -0.00044 -0.02201 -0.09664 0.05613 116 2PX -0.00034 -0.00006 -0.10846 0.03041 0.00373 117 2PY -0.00012 -0.00013 0.04996 0.00190 -0.02534 118 2PZ 0.01296 0.02847 -0.00002 -0.00007 0.00002 119 3S -0.01274 -0.00304 -0.11285 -0.49457 0.49091 120 3PX 0.00823 0.00122 1.00443 -0.10519 -0.29569 121 3PY 0.01252 0.00283 -0.35727 0.36935 -0.21157 122 3PZ -0.10767 -0.25576 0.00031 0.00138 -0.00121 123 4S -0.00638 0.00028 -0.18056 -0.79150 0.44969 124 4PX -0.00103 -0.00036 0.41485 0.10190 -0.02406 125 4PY -0.00089 -0.00082 -0.06064 0.47152 -0.31567 126 4PZ -0.16808 -0.14798 0.00003 0.00015 -0.00039 127 5XX -0.00448 -0.00011 -0.52681 -0.36835 0.38074 128 5YY -0.00504 -0.00164 0.42637 -0.07215 0.03484 129 5ZZ 0.00787 0.00055 0.03371 0.14735 -0.22264 130 5XY -0.00256 -0.00093 -0.39403 0.40189 -0.20749 131 5XZ 0.40931 0.08143 -0.00218 0.00053 0.00076 132 5YZ -0.00065 0.18805 0.00096 -0.00015 0.00046 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.91825 0.98526 0.98531 1.03104 1.04656 1 1 H 1S -0.31774 0.04920 -0.03643 0.00046 -0.68440 2 2S 0.36461 0.08244 -0.06190 -0.00040 0.88266 3 3PX -0.00304 0.04745 0.04545 0.05738 -0.00438 4 3PY 0.00280 0.01718 0.04757 0.04283 0.00595 5 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 6 2 H 1S 0.30098 0.20060 0.08627 0.00001 0.12577 7 2S -0.78764 -0.39016 -0.16772 -0.00050 0.61927 8 3PX 0.06855 0.04600 0.01718 -0.00324 -0.03146 9 3PY 0.04972 -0.00268 0.02086 0.02773 -0.00370 10 3PZ 0.00016 0.00016 0.00007 0.00000 -0.00005 11 3 H 1S 0.13935 0.00744 0.06091 0.00032 -0.68404 12 2S -0.15983 0.01173 0.10214 -0.00050 0.88220 13 3PX -0.00816 0.07472 -0.00159 -0.06570 -0.00292 14 3PY 0.00544 -0.02975 0.02040 0.02821 -0.00679 15 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00009 16 4 H 1S -0.53622 -0.17520 0.13059 -0.00019 0.12548 17 2S 1.40242 0.34042 -0.25366 -0.00015 0.61915 18 3PX 0.07590 0.03349 -0.00462 -0.02236 0.01895 19 3PY -0.10758 -0.02439 0.03339 -0.01672 -0.02538 20 3PZ -0.00028 -0.00014 0.00010 0.00000 -0.00005 21 5 H 1S 0.17864 -0.05619 -0.02439 0.00021 -0.68396 22 2S -0.20497 -0.09474 -0.04039 -0.00043 0.88197 23 3PX -0.00332 0.02041 -0.00159 0.00845 0.00735 24 3PY 0.00854 -0.02970 0.07462 -0.07118 0.00082 25 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00009 26 6 H 1S 0.23488 -0.02557 -0.21681 0.00007 0.12567 27 2S -0.61435 0.04965 0.42145 -0.00019 0.61925 28 3PX -0.06400 0.02084 0.01719 0.02567 0.01251 29 3PY -0.03524 -0.00266 0.04597 -0.01104 0.02910 30 3PZ 0.00012 -0.00002 -0.00017 0.00000 -0.00005 31 7 N 1S 0.00906 0.00326 0.02768 -0.00001 -0.00152 32 2S -0.09717 -0.02777 -0.23537 0.00007 0.31755 33 2PX 0.31583 -0.61198 -0.06233 -0.56459 -0.06677 34 2PY 0.09361 0.21978 -0.33840 0.24256 -0.15444 35 2PZ -0.00045 -0.00012 -0.00102 0.00000 0.00077 36 3S 0.21966 -0.03481 -0.29681 0.00010 -0.62286 37 3PX -1.10735 0.82982 -0.08487 0.95816 0.29484 38 3PY 0.06229 -0.35245 0.06946 -0.41149 0.68509 39 3PZ 0.00053 0.00013 0.00109 0.00000 -0.00206 40 4XX -0.00064 -0.00991 -0.02222 -0.00988 0.03062 41 4YY 0.03198 -0.00537 -0.10729 0.00993 0.05475 42 4ZZ -0.03966 -0.00061 -0.00521 0.00000 0.02460 43 4XY 0.06684 -0.01385 -0.04979 -0.01083 0.01465 44 4XZ -0.00008 0.00004 0.00012 0.00000 -0.00007 45 4YZ -0.00026 0.00002 0.00029 0.00000 -0.00017 46 8 N 1S 0.01160 -0.02558 -0.01100 -0.00002 -0.00151 47 2S -0.12422 0.21740 0.09375 0.00020 0.31785 48 2PX -0.24108 -0.33865 -0.06190 0.07179 0.16711 49 2PY -0.26349 0.22071 -0.61256 -0.60910 0.01952 50 2PZ -0.00058 0.00093 0.00040 0.00000 0.00078 51 3S 0.28117 0.27461 0.11780 0.00019 -0.62364 52 3PX 0.37120 0.07053 -0.08608 -0.12201 -0.74075 53 3PY 1.00926 -0.35427 0.83020 1.03406 -0.08706 54 3PZ 0.00069 -0.00100 -0.00043 0.00000 -0.00210 55 4XX 0.08042 0.11526 0.04708 -0.00311 0.05977 56 4YY -0.04013 0.00444 0.00451 0.00323 0.02573 57 4ZZ -0.05078 0.00478 0.00209 0.00002 0.02463 58 4XY 0.04733 0.01067 0.01679 0.01532 0.00473 59 4XZ 0.00035 0.00029 0.00012 0.00000 0.00018 60 4YZ 0.00001 0.00002 0.00004 0.00000 0.00002 61 9 N 1S -0.02068 0.02232 -0.01667 0.00003 -0.00149 62 2S 0.22130 -0.18971 0.14173 -0.00062 0.31787 63 2PX -0.27183 -0.47592 -0.29882 0.49156 -0.10050 64 2PY 0.39761 -0.01754 -0.47535 0.36748 0.13481 65 2PZ 0.00103 -0.00081 0.00060 0.00000 0.00079 66 3S -0.50064 -0.23968 0.17873 0.00034 -0.62407 67 3PX 0.45258 0.45135 0.57183 -0.83489 0.44571 68 3PY -0.74440 0.30659 0.44969 -0.62305 -0.59699 69 3PZ -0.00123 0.00087 -0.00065 0.00001 -0.00211 70 4XX 0.00072 -0.04412 0.02098 0.01300 0.03781 71 4YY -0.07249 -0.06035 0.05698 -0.01323 0.04773 72 4ZZ 0.09047 -0.00415 0.00314 -0.00005 0.02465 73 4XY 0.13374 0.05613 -0.03777 -0.00442 -0.01931 74 4XZ 0.00037 0.00017 -0.00010 0.00000 -0.00011 75 4YZ -0.00050 -0.00020 0.00017 0.00000 0.00015 76 10 Al 1S 0.00767 -0.00078 0.00058 0.00000 -0.00059 77 2S 0.06233 -0.08707 0.06492 -0.00009 -0.05661 78 2PX -0.01267 0.05012 0.04508 0.01630 -0.05232 79 2PY 0.02073 0.01526 0.05017 0.01210 0.07005 80 2PZ 0.00003 -0.00005 0.00003 0.00000 -0.00025 81 3S 0.54483 -0.33108 0.24689 -0.00036 -0.23626 82 3PX -0.23154 -0.00592 -0.15915 0.43478 0.29435 83 3PY 0.25789 -0.15617 -0.00568 0.32477 -0.39336 84 3PZ -0.00136 0.00081 -0.00061 0.00001 0.00136 85 4S 0.49869 0.08599 -0.06444 0.00051 -0.33052 86 4PX -0.18541 -0.02630 0.17891 0.05287 -0.28705 87 4PY 0.27609 0.19413 -0.02635 0.03957 0.38447 88 4PZ -0.00044 0.00019 -0.00014 0.00000 -0.00055 89 5XX 0.30947 0.19089 0.48705 0.17802 -0.00500 90 5YY 0.15147 -0.39599 -0.33430 -0.17826 -0.06130 91 5ZZ -0.24688 -0.08152 0.06089 -0.00007 -0.04485 92 5XY 0.30608 -0.13469 -0.11500 -0.06094 0.10956 93 5XZ 0.00056 0.00024 0.00128 -0.00039 -0.00066 94 5YZ -0.00059 0.00113 0.00024 -0.00029 0.00090 95 11 Al 1S -0.00431 0.00090 0.00039 0.00000 -0.00059 96 2S -0.03506 0.09984 0.04289 0.00010 -0.05653 97 2PX -0.01052 0.02404 -0.00023 0.00238 0.08679 98 2PY -0.02677 -0.02998 0.07633 -0.02022 0.01025 99 2PZ -0.00001 0.00005 0.00002 0.00000 -0.00025 100 3S -0.30655 0.37963 0.16321 0.00040 -0.23591 101 3PX -0.23475 0.13089 0.07732 0.06414 -0.48760 102 3PY 0.33094 0.08147 -0.14308 -0.53871 -0.05765 103 3PZ 0.00076 -0.00093 -0.00040 -0.00001 0.00136 104 4S -0.28043 -0.09827 -0.04228 -0.00001 -0.33073 105 4PX -0.16257 -0.18758 -0.10081 0.00739 0.47587 106 4PY -0.21508 -0.08549 0.13512 -0.06566 0.05644 107 4PZ 0.00025 -0.00022 -0.00009 0.00000 -0.00055 108 5XX 0.02098 0.03713 0.14996 -0.04344 -0.12936 109 5YY -0.28012 0.19807 -0.04889 0.04365 0.06315 110 5ZZ 0.13886 0.09343 0.04011 0.00007 -0.04473 111 5XY 0.04512 0.22462 -0.54693 0.20909 -0.02630 112 5XZ 0.00057 -0.00081 -0.00054 -0.00006 0.00111 113 5YZ -0.00094 -0.00067 0.00128 0.00048 0.00014 114 12 Al 1S -0.00336 -0.00012 -0.00097 0.00000 -0.00059 115 2S -0.02724 -0.01272 -0.10777 0.00008 -0.05659 116 2PX 0.02947 0.07627 -0.00022 -0.01851 -0.03447 117 2PY -0.00110 -0.02989 0.02401 0.00799 -0.08030 118 2PZ -0.00001 -0.00001 -0.00006 0.00000 -0.00025 119 3S -0.23840 -0.04847 -0.40972 0.00034 -0.23590 120 3PX -0.29568 -0.14134 0.07694 -0.49897 0.19328 121 3PY 0.29131 0.07997 0.13089 0.21387 0.45131 122 3PZ 0.00059 0.00012 0.00100 0.00000 0.00136 123 4S -0.21835 0.01246 0.10670 0.00003 -0.33077 124 4PX 0.25125 0.13553 -0.10089 -0.06044 -0.18914 125 4PY 0.05041 -0.08518 -0.18773 0.02638 -0.44050 126 4PZ 0.00019 0.00003 0.00024 0.00000 -0.00052 127 5XX -0.18218 0.36102 -0.19611 -0.13422 0.03494 128 5YY -0.01965 -0.39109 -0.05797 0.13435 -0.10139 129 5ZZ 0.10816 -0.01180 -0.10100 0.00006 -0.04484 130 5XY 0.10375 0.41922 -0.01969 -0.14711 -0.08262 131 5XZ 0.00085 0.00128 -0.00053 0.00045 -0.00045 132 5YZ -0.00074 -0.00067 -0.00080 -0.00019 -0.00103 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.09569 1.09575 1.17499 1.17500 1.19439 1 1 H 1S 0.20525 -0.80533 -0.03504 0.28988 -0.35958 2 2S -0.28318 1.11095 0.01614 -0.13646 0.33335 3 3PX -0.03336 -0.00798 0.01998 0.01135 -0.00553 4 3PY -0.02465 -0.00697 0.01716 -0.00981 0.00747 5 3PZ 0.00001 -0.00005 0.00000 0.00003 -0.00003 6 2 H 1S -0.21351 0.05995 0.35844 0.26997 -0.28227 7 2S -0.79011 0.22192 0.46358 0.34921 -0.36723 8 3PX 0.05341 -0.01376 -0.01537 -0.01548 0.00379 9 3PY 0.00355 -0.01144 -0.01786 0.01944 0.00042 10 3PZ -0.00024 0.00007 -0.00046 -0.00035 0.00036 11 3 H 1S 0.59474 0.58092 0.26946 -0.11400 -0.35903 12 2S -0.82050 -0.80136 -0.12726 0.05364 0.33296 13 3PX -0.02769 0.02789 0.01485 0.02012 -0.00364 14 3PY 0.01123 -0.01261 0.00842 -0.01491 -0.00852 15 3PZ 0.00004 0.00004 0.00003 -0.00001 -0.00003 16 4 H 1S 0.05479 -0.21460 0.05511 -0.44516 -0.28260 17 2S 0.20275 -0.79560 0.07133 -0.57578 -0.36803 18 3PX 0.00036 -0.03423 -0.01945 -0.01551 -0.00233 19 3PY -0.01685 0.04163 -0.01786 0.01536 0.00307 20 3PZ 0.00006 -0.00024 -0.00007 0.00057 0.00036 21 5 H 1S -0.80037 0.22518 -0.23287 -0.17594 -0.35933 22 2S 1.10409 -0.31064 0.10950 0.08290 0.33270 23 3PX 0.00056 0.00507 0.00982 0.01132 0.00924 24 3PY -0.01159 -0.04085 0.01720 -0.01994 0.00111 25 3PZ -0.00005 0.00001 -0.00003 -0.00002 -0.00003 26 6 H 1S 0.15871 0.15475 -0.41262 0.17524 -0.28321 27 2S 0.58733 0.57310 -0.53352 0.22664 -0.36860 28 3PX 0.00920 0.02196 -0.01739 -0.01904 -0.00152 29 3PY 0.03930 0.03278 -0.01431 0.01742 -0.00356 30 3PZ 0.00018 0.00018 0.00053 -0.00023 0.00036 31 7 N 1S -0.00915 -0.00890 -0.07688 0.03264 -0.05509 32 2S -0.03757 -0.03674 -0.93233 0.39590 -0.73839 33 2PX -0.10454 -0.15087 0.11184 0.01830 0.02930 34 2PY -0.31090 -0.28244 0.19538 -0.11123 0.06826 35 2PZ 0.00052 0.00051 -0.00112 0.00048 -0.00059 36 3S 0.09467 0.09209 2.86920 -1.21825 2.07500 37 3PX 0.39233 0.46773 -0.39314 -0.31148 -0.10918 38 3PY 1.03062 0.96887 -0.44131 0.39304 -0.25438 39 3PZ -0.00113 -0.00110 0.00463 -0.00196 0.00269 40 4XX -0.04030 -0.07852 -0.28744 0.11686 -0.23847 41 4YY -0.01384 0.02569 -0.27443 0.12173 -0.20419 42 4ZZ 0.00096 0.00096 0.00178 -0.00076 -0.00031 43 4XY 0.06142 0.01691 0.00359 -0.00722 0.02082 44 4XZ -0.00034 -0.00009 0.00004 0.00006 -0.00001 45 4YZ -0.00045 -0.00055 0.00002 -0.00004 -0.00002 46 8 N 1S 0.01228 -0.00345 0.06680 0.05031 -0.05490 47 2S 0.05020 -0.01413 0.81031 0.61029 -0.73613 48 2PX -0.43788 0.11834 0.18812 0.15144 -0.07324 49 2PY -0.04133 0.05088 0.06227 -0.03496 -0.00869 50 2PZ -0.00071 0.00019 0.00098 0.00073 -0.00059 51 3S -0.12623 0.03550 -2.49299 -1.87778 2.06794 52 3PX 1.47370 -0.40579 -0.44949 -0.40918 0.27361 53 3PY 0.15618 -0.11244 -0.34350 0.33661 0.03197 54 3PZ 0.00155 -0.00043 -0.00402 -0.00303 0.00267 55 4XX -0.02356 0.01601 0.23749 0.18080 -0.19648 56 4YY 0.09622 -0.03642 0.25083 0.18695 -0.24483 57 4ZZ -0.00135 0.00038 -0.00151 -0.00114 -0.00031 58 4XY -0.02908 -0.03696 0.00287 -0.00711 0.00670 59 4XZ -0.00072 0.00023 0.00003 0.00003 0.00001 60 4YZ -0.00014 -0.00015 0.00005 -0.00006 0.00000 61 9 N 1S -0.00316 0.01236 0.01027 -0.08295 -0.05499 62 2S -0.01299 0.05081 0.12455 -1.00615 -0.73729 63 2PX -0.03800 0.27252 0.03461 0.15072 0.04433 64 2PY 0.11248 -0.34911 0.06309 -0.18851 -0.05926 65 2PZ 0.00018 -0.00071 0.00015 -0.00122 -0.00059 66 3S 0.03277 -0.12741 -0.38309 3.09583 2.07143 67 3PX 0.17629 -0.90586 -0.33623 -0.40883 -0.16561 68 3PY -0.34314 1.18507 -0.34465 0.44959 0.22087 69 3PZ -0.00040 0.00158 -0.00062 0.00500 0.00268 70 4XX 0.02194 0.06415 0.03153 -0.30599 -0.22804 71 4YY -0.04065 0.00914 0.04355 -0.30033 -0.21392 72 4ZZ 0.00033 -0.00137 -0.00024 0.00189 -0.00035 73 4XY -0.03053 0.06831 0.00316 -0.00781 -0.02753 74 4XZ -0.00026 0.00041 0.00005 0.00004 -0.00001 75 4YZ 0.00004 -0.00062 0.00005 -0.00003 0.00001 76 10 Al 1S 0.00042 -0.00167 -0.00030 0.00247 -0.00275 77 2S 0.02764 -0.10851 -0.00177 0.01478 -0.03131 78 2PX 0.01520 -0.04328 -0.05020 0.01198 -0.01749 79 2PY -0.01219 0.06004 -0.03297 -0.02835 0.02329 80 2PZ 0.00005 -0.00021 0.00000 -0.00003 0.00009 81 3S 0.12663 -0.49699 -0.01650 0.13703 -0.19397 82 3PX 0.16488 0.36458 0.48730 -0.14441 0.16024 83 3PY 0.28405 -0.35955 0.31279 0.31183 -0.21316 84 3PZ -0.00033 0.00128 0.00001 -0.00003 -0.00061 85 4S -0.10440 0.40878 -0.13865 1.13079 -0.34453 86 4PX 0.27796 -0.55896 0.02365 -0.31953 -0.00917 87 4PY -0.10693 0.81607 -0.06406 0.42383 0.01208 88 4PZ 0.00047 -0.00184 0.00002 -0.00010 0.00015 89 5XX -0.34453 -0.11709 -0.22737 0.25899 -0.19662 90 5YY 0.36291 0.04417 0.18604 0.07911 -0.03006 91 5ZZ 0.03662 -0.14358 0.01460 -0.11876 -0.02466 92 5XY 0.11116 0.06526 0.01183 0.45142 -0.32385 93 5XZ -0.00059 -0.00031 0.00158 -0.00053 0.00070 94 5YZ -0.00052 0.00009 0.00100 0.00110 -0.00093 95 11 Al 1S -0.00166 0.00047 -0.00198 -0.00150 -0.00275 96 2S -0.10782 0.03032 -0.01189 -0.00899 -0.03127 97 2PX 0.07292 -0.02113 0.02813 0.01234 0.02894 98 2PY 0.01003 0.00244 -0.03329 0.05003 0.00340 99 2PZ -0.00021 0.00006 0.00003 0.00002 0.00009 100 3S -0.49419 0.13896 -0.11025 -0.08328 -0.19381 101 3PX -0.50982 0.10522 -0.30972 -0.14800 -0.26513 102 3PY 0.02449 0.31438 0.31603 -0.48532 -0.03114 103 3PZ 0.00127 -0.00036 0.00002 0.00001 -0.00061 104 4S 0.40589 -0.11412 -0.90905 -0.68581 -0.34595 105 4PX 0.97000 -0.29292 -0.42246 -0.32141 0.01384 106 4PY 0.15962 0.12415 -0.06194 -0.02234 0.00163 107 4PZ -0.00182 0.00052 0.00008 0.00006 0.00015 108 5XX -0.09054 -0.06640 0.14845 0.17138 0.17112 109 5YY 0.01826 0.08665 -0.42018 -0.37646 -0.39797 110 5ZZ -0.14259 0.04013 0.09555 0.07203 -0.02452 111 5XY 0.10638 0.41075 0.22386 -0.11602 0.07915 112 5XZ 0.00028 0.00002 -0.00109 -0.00055 -0.00116 113 5YZ -0.00018 -0.00079 0.00100 -0.00158 -0.00014 114 12 Al 1S 0.00123 0.00120 0.00229 -0.00097 -0.00274 115 2S 0.08014 0.07823 0.01373 -0.00579 -0.03126 116 2PX 0.02481 0.01774 -0.01071 -0.05571 -0.01151 117 2PY 0.04884 0.05048 0.03481 0.01113 -0.02670 118 2PZ 0.00015 0.00015 -0.00003 0.00001 0.00009 119 3S 0.36697 0.35836 0.12726 -0.05384 -0.19355 120 3PX 0.05272 -0.34902 0.08548 0.54427 0.10546 121 3PY -0.42956 -0.24749 -0.37642 -0.08981 0.24436 122 3PZ -0.00094 -0.00093 -0.00001 0.00000 -0.00062 123 4S -0.30175 -0.29423 1.04906 -0.44497 -0.34309 124 4PX 0.39312 0.17334 -0.20111 0.06587 -0.00628 125 4PY 0.62550 0.70109 -0.44904 0.19906 -0.01438 126 4PZ 0.00134 0.00131 -0.00009 0.00004 0.00016 127 5XX -0.18056 0.20695 0.35544 -0.31010 -0.31426 128 5YY 0.23448 -0.15434 -0.04167 0.17716 0.08803 129 5ZZ 0.10608 0.10352 -0.11008 0.04673 -0.02482 130 5XY -0.19057 0.23397 -0.37408 -0.01638 0.24432 131 5XZ -0.00045 0.00061 0.00023 0.00178 0.00046 132 5YZ 0.00040 -0.00006 -0.00131 -0.00025 0.00106 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.31774 1.31781 1.61564 1.62210 1.62212 1 1 H 1S 0.36838 0.58081 -0.22071 0.00076 -0.00079 2 2S -0.55474 -0.87466 0.41765 -0.00115 0.00117 3 3PX -0.01802 0.01737 -0.01455 -0.00034 -0.00038 4 3PY -0.01906 0.00412 0.01948 -0.00034 -0.00019 5 3PZ -0.00003 -0.00005 0.00143 0.02863 -0.03195 6 2 H 1S -0.13180 0.25180 -0.50084 -0.00013 -0.00029 7 2S -0.09265 0.17675 -0.34852 -0.00050 -0.00145 8 3PX -0.00370 -0.01020 -0.00249 -0.00030 -0.00069 9 3PY 0.06030 0.03060 -0.00029 0.00051 -0.00026 10 3PZ -0.00050 0.00094 -0.00595 0.11049 0.33744 11 3 H 1S -0.68720 0.02847 -0.22061 -0.00111 -0.00018 12 2S 1.03480 -0.04294 0.41748 0.00168 0.00026 13 3PX -0.00214 0.02823 -0.00960 0.00008 -0.00058 14 3PY -0.00822 -0.01176 -0.02233 -0.00015 0.00023 15 3PZ 0.00007 0.00000 0.00144 -0.04198 -0.00883 16 4 H 1S -0.15220 -0.24014 -0.50073 -0.00028 0.00044 17 2S -0.10709 -0.16881 -0.34841 -0.00107 0.00129 18 3PX 0.04370 -0.03295 0.00150 0.00065 -0.00003 19 3PY 0.03759 -0.01684 -0.00200 -0.00015 0.00068 20 3PZ -0.00057 -0.00090 -0.00609 0.23701 -0.26436 21 5 H 1S 0.31908 -0.60955 -0.22072 0.00036 0.00112 22 2S -0.48046 0.91777 0.41761 -0.00054 -0.00172 23 3PX -0.00068 0.00908 0.02415 0.00004 -0.00013 24 3PY -0.02737 -0.01321 0.00288 -0.00060 0.00018 25 3PZ -0.00003 0.00006 0.00145 0.01334 0.04078 26 6 H 1S 0.28400 -0.01183 -0.50077 0.00043 0.00021 27 2S 0.19942 -0.00828 -0.34832 0.00159 0.00042 28 3PX 0.00032 -0.06263 0.00100 -0.00040 0.00045 29 3PY 0.00788 0.02657 0.00230 -0.00063 -0.00036 30 3PZ 0.00107 -0.00004 -0.00606 -0.34741 -0.07303 31 7 N 1S -0.04085 0.00169 0.02559 -0.00026 -0.00006 32 2S -0.75327 0.03112 0.55468 -0.00314 -0.00079 33 2PX -0.11373 0.00578 0.12415 -0.00059 0.00002 34 2PY -0.26501 0.01050 0.28904 -0.00128 -0.00041 35 2PZ 0.00068 -0.00003 -0.00237 -0.06584 -0.01384 36 3S 2.04517 -0.08455 -1.36612 0.00970 0.00235 37 3PX 0.51551 -0.76994 -0.70967 0.00229 0.00336 38 3PY 1.28590 0.26813 -1.65252 0.00685 0.00066 39 3PZ -0.00174 0.00007 0.01023 0.35129 0.07385 40 4XX -0.23667 -0.00135 0.20092 -0.00211 -0.00041 41 4YY -0.11719 0.01596 0.09077 0.00157 0.00023 42 4ZZ -0.01567 0.00066 -0.04299 -0.00088 -0.00017 43 4XY 0.07157 -0.01517 -0.06701 0.00220 0.00056 44 4XZ -0.00078 0.00082 0.00406 0.24284 0.06340 45 4YZ -0.00190 -0.00026 0.00945 0.57232 0.11501 46 8 N 1S 0.01896 -0.03624 0.02558 0.00008 0.00024 47 2S 0.34954 -0.66806 0.55475 0.00098 0.00290 48 2PX -0.13282 0.25396 -0.31251 -0.00046 -0.00127 49 2PY -0.01676 0.02950 -0.03700 0.00012 -0.00021 50 2PZ -0.00031 0.00061 -0.00235 0.02094 0.06395 51 3S -0.94911 1.81380 -1.36601 -0.00305 -0.00903 52 3PX 0.55364 -1.26389 1.78626 0.00190 0.00658 53 3PY 0.79121 0.23012 0.21144 0.00300 -0.00013 54 3PZ 0.00081 -0.00157 0.01015 -0.11171 -0.34119 55 4XX 0.04643 -0.08106 0.06809 -0.00072 -0.00228 56 4YY 0.11781 -0.23285 0.22369 0.00087 0.00270 57 4ZZ 0.00726 -0.01384 -0.04309 0.00029 0.00088 58 4XY -0.02600 0.01264 -0.02154 -0.00034 -0.00065 59 4XZ -0.00086 0.00184 -0.01002 0.19488 0.60012 60 4YZ -0.00086 -0.00018 -0.00118 0.03563 0.06695 61 9 N 1S 0.02188 0.03452 0.02558 0.00017 -0.00020 62 2S 0.40366 0.63658 0.55464 0.00212 -0.00250 63 2PX 0.09177 0.14649 0.18832 0.00068 -0.00058 64 2PY -0.12456 -0.19494 -0.25202 -0.00068 0.00098 65 2PZ -0.00036 -0.00058 -0.00238 0.04492 -0.05009 66 3S -1.09575 -1.72822 -1.36579 -0.00655 0.00764 67 3PX 0.10625 -1.04986 -1.07638 -0.00117 0.00506 68 3PY 1.00610 0.67740 1.44069 0.00518 -0.00354 69 3PZ 0.00094 0.00151 0.01030 -0.23963 0.26729 70 4XX 0.12031 0.16233 0.16847 0.00076 -0.00073 71 4YY 0.06930 0.13672 0.12320 -0.00042 0.00029 72 4ZZ 0.00839 0.01323 -0.04300 0.00062 -0.00068 73 4XY 0.04687 0.08328 0.08861 0.00198 -0.00228 74 4XZ 0.00008 0.00140 0.00620 -0.24600 0.29014 75 4YZ -0.00131 -0.00111 -0.00828 0.34564 -0.37375 76 10 Al 1S -0.00090 -0.00142 0.01723 -0.00006 0.00006 77 2S 0.04643 0.07324 0.07640 0.00021 -0.00025 78 2PX -0.03571 0.00647 0.04738 -0.00028 0.00003 79 2PY -0.01140 0.02892 -0.06342 0.00009 -0.00029 80 2PZ 0.00003 0.00004 0.00112 0.01597 -0.01782 81 3S 0.09669 0.15225 1.25443 -0.00281 0.00279 82 3PX 0.85272 -0.27970 -0.69893 0.00458 0.00168 83 3PY 0.39047 -0.59745 0.93583 0.00072 0.00388 84 3PZ 0.00007 0.00008 -0.00828 -0.09522 0.10626 85 4S -0.45014 -0.70983 -0.09779 -0.00052 0.00060 86 4PX 0.25889 0.63977 -0.10573 0.00045 -0.00069 87 4PY -0.56503 -0.71801 0.14156 -0.00083 0.00073 88 4PZ 0.00094 0.00149 -0.00080 -0.00495 0.00552 89 5XX -0.30967 0.47136 -0.11920 -0.00139 -0.00361 90 5YY 0.38198 -0.35695 0.12166 0.00279 0.00205 91 5ZZ 0.07078 0.11164 -0.24165 0.00136 -0.00145 92 5XY 0.49198 0.44794 -0.46973 0.00282 -0.00125 93 5XZ -0.00208 0.00044 0.00437 0.20887 0.07131 94 5YZ -0.00070 0.00165 -0.00578 0.03582 0.18736 95 11 Al 1S -0.00079 0.00150 0.01724 -0.00003 -0.00009 96 2S 0.04024 -0.07689 0.07639 0.00010 0.00028 97 2PX 0.01489 -0.01781 -0.07860 0.00014 0.00035 98 2PY -0.03566 -0.02171 -0.00931 -0.00020 0.00011 99 2PZ 0.00002 -0.00004 0.00112 0.00744 0.02274 100 3S 0.08353 -0.15946 1.25477 -0.00133 -0.00425 101 3PX -0.28295 0.26501 1.15989 -0.00163 -0.00309 102 3PY 0.93509 0.53851 0.13739 0.00508 -0.00208 103 3PZ 0.00006 -0.00009 -0.00834 -0.04438 -0.13559 104 4S -0.38968 0.74456 -0.09803 -0.00025 -0.00071 105 4PX -0.50639 1.00662 0.17531 -0.00042 -0.00137 106 4PY -0.19813 0.04708 0.02082 -0.00022 -0.00011 107 4PZ 0.00082 -0.00156 -0.00080 -0.00231 -0.00705 108 5XX -0.34095 0.38128 0.41363 -0.00127 -0.00125 109 5YY 0.40378 -0.50161 -0.41146 0.00193 0.00324 110 5ZZ 0.06141 -0.11731 -0.24177 0.00064 0.00198 111 5XY 0.46037 0.41773 0.11450 0.00364 -0.00195 112 5XZ 0.00084 -0.00097 -0.00725 -0.07293 -0.12687 113 5YZ -0.00211 -0.00128 -0.00087 0.23399 -0.09447 114 12 Al 1S 0.00169 -0.00007 0.01723 0.00008 0.00001 115 2S -0.08663 0.00359 0.07638 -0.00031 -0.00008 116 2PX 0.01059 0.03817 0.03123 0.00018 -0.00018 117 2PY 0.02030 -0.01742 0.07274 0.00030 0.00014 118 2PZ -0.00005 0.00000 0.00112 -0.02343 -0.00493 119 3S -0.17970 0.00770 1.25443 0.00404 0.00055 120 3PX -0.18648 -0.99076 -0.46074 -0.00226 0.00479 121 3PY -0.32087 0.44201 -1.07320 -0.00241 -0.00247 122 3PZ -0.00011 0.00000 -0.00829 0.13963 0.02937 123 4S 0.83985 -0.03492 -0.09789 0.00077 0.00019 124 4PX -0.44140 0.16066 -0.06967 -0.00051 -0.00026 125 4PY -1.04405 -0.01773 -0.16219 -0.00129 -0.00016 126 4PZ -0.00174 0.00007 -0.00079 0.00725 0.00153 127 5XX -0.45045 0.40744 -0.29073 -0.00225 -0.00307 128 5YY 0.31506 -0.40198 0.29334 0.00019 0.00264 129 5ZZ -0.13222 0.00541 -0.24167 -0.00198 -0.00036 130 5XY 0.50251 0.40571 0.35502 0.00272 -0.00244 131 5XZ 0.00059 0.00225 0.00292 -0.10363 0.21628 132 5YZ 0.00111 -0.00102 0.00664 -0.10916 -0.12520 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.69172 1.87697 1.87699 1.96714 2.07299 1 1 H 1S -0.00462 0.00010 -0.00007 0.00000 -0.09821 2 2S 0.00902 -0.00018 0.00013 0.00000 0.16117 3 3PX -0.00041 0.00017 -0.00015 0.00020 0.06327 4 3PY 0.00055 -0.00026 0.00016 0.00015 0.05124 5 3PZ -0.06193 -0.05763 0.04108 0.00005 0.00026 6 2 H 1S -0.01172 -0.00005 -0.00060 0.00000 0.03686 7 2S -0.00881 -0.00007 -0.00084 0.00000 0.01228 8 3PX -0.00075 -0.00036 0.00006 -0.00021 -0.00397 9 3PY -0.00009 0.00309 -0.00030 0.00175 0.11250 10 3PZ 0.26777 -0.00218 -0.02319 0.00000 0.00004 11 3 H 1S -0.00463 -0.00011 -0.00005 0.00000 0.12390 12 2S 0.00903 0.00019 0.00009 0.00000 -0.20331 13 3PX -0.00027 -0.00012 -0.00009 -0.00022 -0.03470 14 3PY -0.00063 -0.00032 -0.00013 0.00010 0.01941 15 3PZ -0.06191 0.06436 0.02935 -0.00002 -0.00033 16 4 H 1S -0.01172 -0.00049 0.00036 0.00000 0.14175 17 2S -0.00880 -0.00069 0.00050 0.00000 0.04717 18 3PX 0.00045 0.00144 0.00205 -0.00141 0.03907 19 3PY -0.00061 0.00110 0.00151 -0.00106 0.07388 20 3PZ 0.26778 -0.01895 0.01358 0.00000 0.00014 21 5 H 1S -0.00462 0.00001 0.00013 0.00000 -0.02558 22 2S 0.00902 -0.00002 -0.00022 0.00000 0.04199 23 3PX 0.00068 -0.00003 -0.00038 0.00003 -0.01346 24 3PY 0.00008 -0.00003 -0.00004 -0.00026 0.12017 25 3PZ -0.06194 -0.00677 -0.07047 0.00000 0.00007 26 6 H 1S -0.01172 0.00056 0.00025 0.00000 -0.17883 27 2S -0.00880 0.00077 0.00035 0.00000 -0.05944 28 3PX 0.00030 -0.00119 0.00263 0.00163 -0.01585 29 3PY 0.00069 0.00054 -0.00112 -0.00070 0.05601 30 3PZ 0.26784 0.02122 0.00971 0.00000 -0.00018 31 7 N 1S 0.00063 0.00001 0.00000 0.00000 -0.01476 32 2S 0.01350 -0.00098 -0.00044 0.00000 -0.10282 33 2PX 0.00310 -0.00064 0.00061 0.00026 -0.05339 34 2PY 0.00723 -0.00055 -0.00064 -0.00011 0.02780 35 2PZ 0.07467 -0.00103 -0.00046 0.00000 -0.00015 36 3S -0.03325 0.00136 0.00062 0.00000 0.40795 37 3PX -0.01749 0.00365 -0.00513 -0.00508 -0.05795 38 3PY -0.04073 0.00142 0.00356 0.00218 -0.13638 39 3PZ -0.32708 0.02581 0.01172 -0.00001 0.00034 40 4XX 0.00568 0.00067 -0.00153 -0.00087 -0.05382 41 4YY 0.00095 -0.00067 0.00153 0.00087 0.15133 42 4ZZ -0.00090 -0.00008 -0.00003 0.00000 -0.24927 43 4XY -0.00288 0.00079 -0.00165 -0.00096 0.05317 44 4XZ -0.17330 -0.32101 0.70789 0.56314 -0.00021 45 4YZ -0.40345 0.14200 -0.30213 -0.24183 -0.00131 46 8 N 1S 0.00063 0.00000 -0.00001 0.00000 0.00305 47 2S 0.01350 0.00009 0.00106 0.00001 0.02137 48 2PX -0.00781 -0.00018 -0.00080 -0.00004 -0.02072 49 2PY -0.00093 0.00088 -0.00018 0.00028 0.18235 50 2PZ 0.07466 0.00013 0.00114 0.00001 0.00003 51 3S -0.03323 -0.00012 -0.00146 -0.00001 -0.08465 52 3PX 0.04402 0.00104 0.00288 0.00066 -0.02992 53 3PY 0.00522 -0.00660 0.00098 -0.00546 -0.00562 54 3PZ -0.32696 -0.00281 -0.02826 -0.00006 -0.00007 55 4XX -0.00003 -0.00054 0.00002 -0.00028 -0.00040 56 4YY 0.00665 0.00054 -0.00002 0.00028 -0.01984 57 4ZZ -0.00089 0.00001 0.00008 0.00000 0.05156 58 4XY -0.00093 0.00255 -0.00026 0.00133 -0.15217 59 4XZ 0.43593 -0.09864 0.01370 -0.07203 -0.00015 60 4YZ 0.05157 0.83653 -0.07988 0.60820 -0.00102 61 9 N 1S 0.00063 -0.00001 0.00001 0.00000 0.01171 62 2S 0.01350 0.00086 -0.00062 0.00000 0.08169 63 2PX 0.00471 0.00082 0.00030 -0.00023 0.09687 64 2PY -0.00630 -0.00022 0.00082 -0.00017 0.07673 65 2PZ 0.07465 0.00095 -0.00065 0.00000 0.00012 66 3S -0.03324 -0.00118 0.00086 0.00001 -0.32403 67 3PX -0.02653 -0.00457 -0.00333 0.00442 0.06888 68 3PY 0.03551 -0.00040 -0.00467 0.00329 -0.09495 69 3PZ -0.32698 -0.02317 0.01638 0.00005 -0.00027 70 4XX 0.00428 -0.00126 -0.00178 0.00114 0.06868 71 4YY 0.00233 0.00126 0.00178 -0.00114 -0.14612 72 4ZZ -0.00088 0.00007 -0.00005 0.00000 0.19779 73 4XY 0.00381 0.00047 0.00059 -0.00039 0.06242 74 4XZ -0.26280 0.39128 0.55349 -0.49079 0.00007 75 4YZ 0.35165 0.29659 0.41046 -0.36661 -0.00123 76 10 Al 1S 0.00053 -0.00015 0.00010 0.00000 -0.08163 77 2S 0.00159 -0.00006 0.00004 0.00000 0.31973 78 2PX 0.00127 -0.00005 0.00017 0.00022 -0.00308 79 2PY -0.00170 0.00020 -0.00004 0.00016 -0.00676 80 2PZ -0.03502 -0.03409 0.02429 0.00001 0.00004 81 3S 0.03721 -0.00892 0.00634 0.00005 -4.45442 82 3PX -0.01784 0.00092 -0.00249 -0.00377 0.04121 83 3PY 0.02388 -0.00305 0.00079 -0.00280 0.07043 84 3PZ 0.22250 0.17019 -0.12128 -0.00005 -0.00029 85 4S -0.00287 0.00030 -0.00021 0.00000 0.61856 86 4PX -0.00189 -0.00014 0.00006 0.00008 -0.05792 87 4PY 0.00253 0.00015 -0.00014 0.00006 0.14939 88 4PZ 0.00714 -0.04200 0.02995 0.00002 -0.00012 89 5XX -0.00501 0.00143 -0.00084 0.00110 1.74648 90 5YY 0.00114 0.00133 -0.00113 -0.00112 1.82962 91 5ZZ -0.00867 0.00205 -0.00145 -0.00001 1.75756 92 5XY -0.01201 -0.00015 0.00005 -0.00038 0.03192 93 5XZ -0.11765 0.03034 0.18045 0.21339 -0.00035 94 5YZ 0.15743 0.15874 0.03781 0.15934 -0.00033 95 11 Al 1S 0.00053 -0.00002 -0.00018 0.00000 -0.02127 96 2S 0.00159 -0.00001 -0.00007 0.00000 0.08330 97 2PX -0.00211 0.00001 0.00023 0.00003 0.00022 98 2PY -0.00025 0.00014 0.00001 -0.00027 -0.00971 99 2PZ -0.03502 -0.00400 -0.04167 -0.00001 0.00001 100 3S 0.03722 -0.00107 -0.01089 -0.00005 -1.16077 101 3PX 0.02961 -0.00014 -0.00365 -0.00056 -0.00494 102 3PY 0.00351 -0.00189 -0.00025 0.00466 0.11186 103 3PZ 0.22250 0.01998 0.20807 0.00004 -0.00007 104 4S -0.00287 0.00004 0.00036 0.00000 0.16119 105 4PX 0.00313 0.00003 0.00025 0.00001 0.03244 106 4PY 0.00037 -0.00003 0.00003 -0.00010 0.06818 107 4PZ 0.00714 -0.00492 -0.05136 -0.00002 -0.00003 108 5XX 0.00861 0.00021 0.00182 -0.00026 0.44563 109 5YY -0.01249 0.00012 0.00155 0.00029 0.48621 110 5ZZ -0.00868 0.00025 0.00251 0.00001 0.45799 111 5XY 0.00293 -0.00017 0.00006 0.00130 0.07855 112 5XZ 0.19519 -0.01136 0.13467 0.03138 0.00007 113 5YZ 0.02309 0.20452 -0.00374 -0.26451 -0.00071 114 12 Al 1S 0.00053 0.00016 0.00007 0.00000 0.10293 115 2S 0.00159 0.00006 0.00003 0.00000 -0.40309 116 2PX 0.00084 0.00003 0.00015 -0.00025 0.00115 117 2PY 0.00195 0.00021 0.00004 0.00011 -0.00536 118 2PZ -0.03502 0.03807 0.01736 -0.00001 -0.00005 119 3S 0.03721 0.00992 0.00453 0.00000 5.61684 120 3PX -0.01176 -0.00060 -0.00216 0.00431 -0.01805 121 3PY -0.02739 -0.00335 -0.00072 -0.00185 0.05082 122 3PZ 0.22245 -0.19003 -0.08667 0.00003 0.00036 123 4S -0.00287 -0.00033 -0.00015 0.00000 -0.77988 124 4PX -0.00125 0.00010 0.00001 -0.00009 0.05762 125 4PY -0.00291 0.00021 0.00011 0.00004 0.18714 126 4PZ 0.00713 0.04693 0.02141 -0.00001 0.00015 127 5XX -0.00941 -0.00148 -0.00055 -0.00085 -2.25009 128 5YY 0.00553 -0.00158 -0.00085 0.00085 -2.25839 129 5ZZ -0.00867 -0.00229 -0.00104 0.00000 -2.21610 130 5XY 0.00908 -0.00017 0.00006 -0.00093 0.03390 131 5XZ -0.07754 -0.03031 0.19362 -0.24458 0.00018 132 5YZ -0.18055 0.14550 -0.02273 0.10501 -0.00016 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.07304 2.12309 2.13669 2.13889 2.13891 1 1 H 1S -0.08631 0.10820 -0.00089 0.00039 0.00027 2 2S 0.14163 -0.21342 0.00183 -0.00060 -0.00041 3 3PX -0.07605 -0.00418 -0.00081 0.00198 -0.00052 4 3PY -0.05322 0.00463 0.00111 -0.00074 -0.00196 5 3PZ 0.00023 0.00467 0.58506 -0.67520 -0.47748 6 2 H 1S -0.18510 0.18858 -0.00125 0.00012 -0.00117 7 2S -0.06166 0.09362 -0.00073 0.00001 -0.00013 8 3PX -0.04909 0.05104 -0.00049 0.00027 -0.00029 9 3PY 0.01667 0.00636 -0.00007 -0.00201 -0.00023 10 3PZ -0.00019 0.00065 0.07880 0.00553 -0.05865 11 3 H 1S -0.04201 0.10843 -0.00089 -0.00044 0.00019 12 2S 0.06894 -0.21376 0.00184 0.00066 -0.00029 13 3PX -0.10802 -0.00260 -0.00053 -0.00152 -0.00129 14 3PY 0.04486 -0.00552 -0.00126 -0.00148 0.00152 15 3PZ 0.00011 0.00468 0.58627 0.75255 -0.34080 16 4 H 1S 0.12455 0.18885 -0.00126 0.00096 0.00067 17 2S 0.04144 0.09374 -0.00073 0.00011 0.00007 18 3PX -0.08761 -0.03054 0.00029 -0.00110 0.00123 19 3PY -0.02612 0.04152 -0.00041 -0.00050 0.00114 20 3PZ 0.00013 0.00066 0.07838 0.04820 0.03486 21 5 H 1S 0.12812 0.10827 -0.00088 0.00005 -0.00049 22 2S -0.21021 -0.21350 0.00183 -0.00007 0.00074 23 3PX -0.00698 0.00625 0.00135 -0.00044 0.00214 24 3PY 0.02354 0.00039 0.00017 0.00191 0.00044 25 3PZ -0.00035 0.00468 0.57913 -0.07969 0.82731 26 6 H 1S 0.06051 0.18907 -0.00128 -0.00106 0.00048 27 2S 0.02014 0.09371 -0.00073 -0.00011 0.00005 28 3PX -0.10541 -0.02030 0.00019 0.00089 0.00166 29 3PY 0.02860 -0.04749 0.00047 -0.00008 -0.00085 30 3PZ 0.00006 0.00065 0.07831 -0.05408 0.02506 31 7 N 1S 0.00500 0.00749 -0.00002 -0.00016 0.00007 32 2S 0.03468 0.11737 -0.00043 0.00010 -0.00005 33 2PX -0.16344 0.00707 -0.00007 0.00048 0.00048 34 2PY 0.06846 0.01656 -0.00015 0.00039 -0.00048 35 2PZ 0.00005 0.00015 -0.00766 0.00749 -0.00345 36 3S -0.13790 -0.29454 0.00089 0.00233 -0.00105 37 3PX 0.02040 0.11481 -0.00106 -0.00405 -0.00819 38 3PY 0.04590 0.26925 -0.00258 0.00101 0.00383 39 3PZ -0.00012 -0.00053 -0.04058 0.02101 -0.00978 40 4XX -0.08391 0.07241 -0.00064 -0.00163 -0.00195 41 4YY 0.05095 -0.11110 0.00067 0.00166 0.00193 42 4ZZ 0.08434 0.20908 -0.00127 -0.00092 0.00041 43 4XY -0.12998 -0.11214 0.00082 -0.00035 -0.00278 44 4XZ 0.00106 0.00056 -0.00749 0.03410 0.06423 45 4YZ 0.00002 0.00130 -0.01659 -0.00378 -0.03263 46 8 N 1S -0.01530 0.00743 -0.00002 0.00002 -0.00017 47 2S -0.10653 0.11769 -0.00043 0.00000 0.00011 48 2PX -0.00890 -0.01819 0.00017 0.00014 -0.00059 49 2PY 0.03581 -0.00201 0.00002 -0.00068 -0.00014 50 2PZ -0.00015 0.00014 -0.00773 -0.00077 0.00814 51 3S 0.42293 -0.29429 0.00085 -0.00026 0.00255 52 3PX 0.15231 -0.28968 0.00274 -0.00124 0.00064 53 3PY 0.01817 -0.03623 0.00036 0.00978 0.00104 54 3PZ 0.00036 -0.00053 -0.04077 -0.00213 0.02271 55 4XX 0.16120 -0.14896 0.00093 0.00068 0.00107 56 4YY -0.06029 0.11002 -0.00090 -0.00068 -0.00104 57 4ZZ -0.25821 0.20883 -0.00125 0.00010 -0.00101 58 4XY -0.00042 -0.03513 0.00024 -0.00378 -0.00009 59 4XZ 0.00135 -0.00141 0.01816 0.01026 -0.00984 60 4YZ -0.00003 -0.00017 0.00208 -0.07796 -0.00875 61 9 N 1S 0.01030 0.00747 -0.00002 0.00014 0.00010 62 2S 0.07147 0.11776 -0.00043 -0.00008 -0.00007 63 2PX -0.11453 0.01096 -0.00011 -0.00062 0.00024 64 2PY -0.08155 -0.01450 0.00013 0.00015 0.00062 65 2PZ 0.00010 0.00014 -0.00767 -0.00668 -0.00481 66 3S -0.28408 -0.29508 0.00087 -0.00209 -0.00147 67 3PX 0.06244 0.17280 -0.00160 0.00496 -0.00623 68 3PY -0.08232 -0.23563 0.00226 0.00294 -0.00516 69 3PZ -0.00024 -0.00054 -0.04061 -0.01868 -0.01360 70 4XX -0.10944 0.01732 -0.00023 0.00208 -0.00247 71 4YY 0.04162 -0.05635 0.00026 -0.00211 0.00245 72 4ZZ 0.17359 0.20924 -0.00126 0.00083 0.00057 73 4XY 0.11305 0.14777 -0.00105 0.00028 0.00153 74 4XZ 0.00115 0.00085 -0.01119 -0.04205 0.04771 75 4YZ -0.00027 -0.00115 0.01437 -0.02032 0.04369 76 10 Al 1S -0.07174 0.07627 -0.00063 0.00010 0.00007 77 2S 0.28108 -0.31353 0.00266 0.00042 0.00032 78 2PX 0.00785 -0.00865 0.00007 -0.00002 0.00031 79 2PY 0.00192 0.01169 -0.00010 -0.00029 0.00004 80 2PZ 0.00004 0.00012 0.01226 -0.01201 -0.00848 81 3S -3.91473 4.18109 -0.03432 0.00637 0.00429 82 3PX -0.08576 0.09628 -0.00106 0.00047 -0.00489 83 3PY -0.02883 -0.13080 0.00148 0.00450 -0.00067 84 3PZ -0.00025 -0.00030 -0.04346 0.04596 0.03248 85 4S 0.54350 -0.31125 0.00265 0.00007 0.00007 86 4PX -0.12027 0.04201 -0.00034 0.00036 0.00036 87 4PY 0.07926 -0.05623 0.00046 -0.00059 -0.00034 88 4PZ -0.00011 0.00011 -0.00134 0.01695 0.01206 89 5XX 1.62769 -1.71995 0.01476 -0.00032 0.00282 90 5YY 1.51580 -1.74421 0.01511 0.00145 -0.00179 91 5ZZ 1.54472 -1.70654 0.01350 -0.00081 -0.00048 92 5XY -0.00341 0.04514 -0.00060 0.00243 0.00073 93 5XZ 0.00047 -0.00059 -0.09084 0.10318 0.07692 94 5YZ 0.00028 0.00079 0.12158 -0.14204 -0.09750 95 11 Al 1S 0.10650 0.07635 -0.00063 0.00001 -0.00012 96 2S -0.41722 -0.31394 0.00267 0.00004 -0.00050 97 2PX 0.00488 0.01447 -0.00013 0.00001 0.00026 98 2PY -0.00138 0.00174 -0.00002 -0.00033 0.00000 99 2PZ -0.00006 0.00012 0.01216 -0.00142 0.01472 100 3S 5.81105 4.18494 -0.03432 0.00078 -0.00794 101 3PX -0.04421 -0.16175 0.00183 -0.00024 -0.00409 102 3PY 0.01747 -0.01977 0.00023 0.00529 0.00003 103 3PZ 0.00038 -0.00030 -0.04306 0.00543 -0.05633 104 4S -0.80718 -0.31184 0.00265 0.00000 -0.00008 105 4PX -0.20142 -0.06969 0.00056 -0.00007 0.00084 106 4PY -0.01102 -0.00826 0.00007 -0.00012 0.00009 107 4PZ 0.00016 0.00011 -0.00118 0.00198 -0.02071 108 5XX -2.31759 -1.77373 0.01548 -0.00074 0.00141 109 5YY -2.34858 -1.69463 0.01444 0.00082 -0.00268 110 5ZZ -2.29294 -1.70822 0.01351 -0.00011 0.00105 111 5XY 0.02125 -0.01131 0.00015 0.00273 0.00085 112 5XZ 0.00010 0.00098 0.14920 -0.02011 0.21367 113 5YZ -0.00013 0.00012 0.01770 -0.00643 0.02496 114 12 Al 1S -0.03490 0.07633 -0.00063 -0.00011 0.00005 115 2S 0.13668 -0.31339 0.00266 -0.00047 0.00023 116 2PX 0.00923 -0.00567 0.00005 0.00003 0.00032 117 2PY -0.00230 -0.01327 0.00011 -0.00027 -0.00002 118 2PZ 0.00002 0.00012 0.01228 0.01338 -0.00605 119 3S -1.90427 4.18456 -0.03446 -0.00701 0.00300 120 3PX -0.10502 0.06302 -0.00069 -0.00056 -0.00511 121 3PY 0.03039 0.14791 -0.00166 0.00427 0.00034 122 3PZ -0.00012 -0.00031 -0.04355 -0.05123 0.02319 123 4S 0.26428 -0.31143 0.00267 -0.00008 0.00005 124 4PX -0.08270 0.02789 -0.00023 -0.00026 0.00023 125 4PY -0.03625 0.06494 -0.00054 -0.00073 0.00028 126 4PZ -0.00005 0.00010 -0.00137 -0.01893 0.00863 127 5XX 0.81849 -1.70300 0.01457 -0.00127 0.00266 128 5YY 0.71019 -1.76056 0.01535 -0.00008 -0.00187 129 5ZZ 0.75137 -1.70747 0.01355 0.00087 -0.00032 130 5XY 0.04941 -0.03462 0.00046 0.00247 0.00106 131 5XZ 0.00063 -0.00039 -0.06002 -0.07566 0.03832 132 5YZ -0.00024 -0.00090 -0.13973 -0.18042 0.07996 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.16079 2.16081 2.16991 2.19172 2.19173 1 1 H 1S -0.06078 -0.07030 0.00018 0.00863 -0.02496 2 2S 0.10010 0.11571 -0.00031 -0.00763 0.02198 3 3PX -0.38558 0.27975 -0.44183 -0.34156 -0.09450 4 3PY -0.23474 0.27070 -0.33014 -0.24023 -0.11373 5 3PZ -0.00281 -0.00326 0.00000 0.00055 -0.00162 6 2 H 1S -0.04794 0.13647 -0.00014 -0.00131 -0.00111 7 2S 0.00895 -0.02594 0.00000 0.06173 0.07097 8 3PX -0.05640 0.07274 -0.02366 -0.01598 -0.05718 9 3PY 0.22929 0.09102 0.19912 -0.16684 0.13663 10 3PZ -0.00004 0.00010 0.00000 -0.00025 -0.00029 11 3 H 1S 0.09114 -0.01730 -0.00012 -0.02576 0.00497 12 2S -0.14996 0.02846 0.00019 0.02252 -0.00432 13 3PX 0.12778 0.53085 0.50621 -0.06279 -0.40065 14 3PY 0.01504 -0.24123 -0.21749 0.06613 0.16446 15 3PZ 0.00423 -0.00080 -0.00001 -0.00166 0.00032 16 4 H 1S -0.09482 -0.10930 0.00037 -0.00066 0.00149 17 2S 0.01784 0.02092 -0.00005 0.03072 -0.08881 18 3PX 0.18449 -0.09009 -0.16117 -0.15377 -0.08750 19 3PY 0.06605 -0.15028 -0.12011 -0.13691 -0.00169 20 3PZ -0.00007 -0.00008 0.00000 -0.00012 0.00036 21 5 H 1S -0.03072 0.08782 -0.00008 0.01731 0.02001 22 2S 0.05061 -0.14458 0.00013 -0.01525 -0.01770 23 3PX 0.08708 -0.03833 -0.06505 0.06308 -0.00669 24 3PY -0.55186 -0.20051 0.54918 -0.32814 0.29054 25 3PZ -0.00141 0.00407 0.00000 0.00111 0.00130 26 6 H 1S 0.14199 -0.02693 -0.00015 0.00194 -0.00047 27 2S -0.02712 0.00515 0.00007 -0.09228 0.01786 28 3PX -0.07628 -0.21686 0.18513 -0.05886 -0.19179 29 3PY -0.06113 0.11094 -0.07938 -0.03256 0.09360 30 3PZ 0.00011 -0.00002 0.00000 0.00037 -0.00007 31 7 N 1S 0.02095 -0.00398 -0.00003 -0.00505 0.00096 32 2S -0.15339 0.02921 0.00022 -0.08110 0.01566 33 2PX -0.04592 -0.05932 -0.07911 -0.01201 -0.13282 34 2PY -0.07219 0.04298 0.03409 0.04163 0.05002 35 2PZ 0.00005 -0.00001 0.00000 -0.00021 0.00004 36 3S -0.00151 0.00013 -0.00004 0.37044 -0.07155 37 3PX 0.22536 0.97974 -0.11772 0.25300 1.58498 38 3PY 0.00679 -0.44041 0.05050 -0.25135 -0.65305 39 3PZ -0.00015 0.00003 0.00000 0.00093 -0.00018 40 4XX 0.25416 0.22892 -0.03846 0.19954 0.42178 41 4YY -0.16852 -0.24520 0.03834 -0.16642 -0.42808 42 4ZZ 0.06488 -0.01225 -0.00007 -0.01945 0.00363 43 4XY -0.13924 0.33033 -0.04163 -0.02396 0.50945 44 4XZ 0.00086 0.00310 -0.00063 0.00083 0.00343 45 4YZ 0.00034 -0.00146 0.00027 0.00009 -0.00156 46 8 N 1S -0.00704 0.02012 -0.00002 0.00337 0.00392 47 2S 0.05128 -0.14746 0.00005 0.05427 0.06264 48 2PX -0.03616 0.07770 0.01009 0.03497 0.01453 49 2PY 0.06469 0.03315 -0.08581 -0.10555 0.09701 50 2PZ -0.00002 0.00005 0.00000 0.00014 0.00016 51 3S 0.00099 -0.00102 0.00030 -0.24776 -0.28591 52 3PX 0.15384 -0.04877 0.01464 -0.24200 0.03444 53 3PY -1.02300 -0.36820 -0.12316 1.29816 -1.14821 54 3PZ 0.00005 -0.00015 0.00000 -0.00062 -0.00071 55 4XX -0.02115 -0.20554 -0.01185 0.19049 -0.00310 56 4YY -0.00760 0.28809 0.01185 -0.21250 -0.02261 57 4ZZ -0.02203 0.06230 -0.00012 0.01302 0.01546 58 4XY 0.42012 0.07834 0.05761 -0.50296 0.48798 59 4XZ 0.00061 -0.00049 0.00008 -0.00006 0.00061 60 4YZ -0.00323 -0.00122 -0.00068 0.00289 -0.00244 61 9 N 1S -0.01394 -0.01613 0.00005 0.00167 -0.00489 62 2S 0.10179 0.11844 -0.00037 0.02699 -0.07830 63 2PX 0.07779 0.00096 0.06900 -0.11588 -0.01849 64 2PY -0.01195 -0.08047 0.05182 -0.07272 -0.05414 65 2PZ -0.00004 -0.00004 0.00000 0.00007 -0.00020 66 3S 0.00149 0.00031 -0.00002 -0.12334 0.35740 67 3PX -0.70242 0.52871 0.10115 1.34761 0.38135 68 3PY -0.44483 0.48645 0.07516 0.95217 0.44256 69 3PZ 0.00011 0.00012 0.00000 -0.00031 0.00089 70 4XX -0.34569 0.15136 0.05008 0.54615 0.24972 71 4YY 0.28870 -0.21756 -0.04988 -0.55700 -0.21763 72 4ZZ -0.04344 -0.04979 0.00015 0.00640 -0.01913 73 4XY -0.07861 -0.27937 -0.01641 -0.24480 0.08335 74 4XZ -0.00237 0.00152 0.00055 0.00280 0.00123 75 4YZ -0.00122 0.00177 0.00041 0.00226 0.00042 76 10 Al 1S -0.01901 -0.02192 0.00006 0.00064 -0.00178 77 2S -0.00457 -0.00569 0.00002 0.05232 -0.15195 78 2PX -0.00114 -0.02104 0.00410 -0.05417 -0.05175 79 2PY 0.02191 0.01068 0.00299 -0.06169 0.02293 80 2PZ -0.00004 -0.00005 0.00000 0.00003 -0.00010 81 3S -1.09208 -1.25979 0.00347 0.09939 -0.28464 82 3PX -0.06202 0.42717 -0.10920 0.66212 0.71801 83 3PY -0.43263 -0.12874 -0.08035 0.80899 -0.37548 84 3PZ 0.00075 0.00088 0.00000 -0.00063 0.00185 85 4S 0.11302 0.13097 -0.00037 0.08514 -0.24631 86 4PX -0.05415 -0.10506 0.09689 0.00892 -0.03996 87 4PY 0.11636 0.10328 0.07186 -0.02084 0.05030 88 4PZ 0.00004 0.00004 0.00000 -0.00003 0.00007 89 5XX 0.26758 -0.15370 0.18753 -0.01284 -0.72975 90 5YY -0.10605 0.33635 -0.18808 0.41046 -0.42571 91 5ZZ 0.33127 0.38155 -0.00105 0.01934 -0.05761 92 5XY -0.24144 -0.12191 -0.06365 0.17533 -0.24646 93 5XZ 0.00052 0.00025 0.00028 -0.00009 -0.00013 94 5YZ -0.00033 -0.00065 0.00020 -0.00012 0.00007 95 11 Al 1S -0.00963 0.02745 -0.00003 0.00126 0.00147 96 2S -0.00210 0.00668 -0.00003 0.10520 0.12128 97 2PX 0.00733 -0.02679 0.00063 -0.02640 -0.04570 98 2PY 0.01616 0.00209 -0.00504 -0.06774 0.05066 99 2PZ -0.00002 0.00006 0.00000 0.00007 0.00008 100 3S -0.55355 1.57736 -0.00167 0.19911 0.23029 101 3PX -0.10966 0.45998 -0.01657 0.40741 0.66255 102 3PY -0.39984 -0.07963 0.13512 0.86460 -0.62996 103 3PZ 0.00038 -0.00109 0.00000 -0.00127 -0.00148 104 4S 0.05722 -0.16375 0.00016 0.17076 0.19633 105 4PX 0.05916 -0.18175 0.01438 -0.04361 -0.05157 106 4PY 0.03952 -0.01027 -0.11981 -0.00949 -0.00238 107 4PZ 0.00002 -0.00005 0.00000 -0.00005 -0.00006 108 5XX 0.18361 -0.29935 -0.04564 0.18676 0.30800 109 5YY -0.09975 0.06659 0.04578 0.61260 0.61322 110 5ZZ 0.16820 -0.47831 0.00048 0.03919 0.04502 111 5XY -0.31293 -0.17332 0.22052 0.17441 -0.24507 112 5XZ -0.00032 0.00082 0.00004 -0.00008 -0.00012 113 5YZ 0.00024 0.00020 -0.00034 -0.00012 0.00009 114 12 Al 1S 0.02835 -0.00537 -0.00004 -0.00172 0.00033 115 2S 0.00786 -0.00161 0.00002 -0.15817 0.03059 116 2PX 0.00807 -0.01653 -0.00462 -0.03507 -0.07281 117 2PY 0.02646 0.00139 0.00195 -0.04072 0.04206 118 2PZ 0.00007 -0.00001 0.00000 -0.00010 0.00002 119 3S 1.62910 -0.30877 -0.00229 -0.28805 0.05568 120 3PX -0.11386 0.40171 0.12384 0.48686 0.91125 121 3PY -0.45847 -0.07584 -0.05257 0.61639 -0.55104 122 3PZ -0.00113 0.00021 0.00000 0.00190 -0.00037 123 4S -0.16898 0.03209 0.00026 -0.25680 0.04986 124 4PX 0.06843 -0.04547 -0.11087 -0.02725 -0.00013 125 4PY 0.17609 -0.01958 0.04737 -0.06056 0.01392 126 4PZ -0.00006 0.00001 0.00000 0.00008 -0.00002 127 5XX -0.00581 -0.23162 -0.14143 -0.81580 -0.03482 128 5YY -0.22564 0.27454 0.14198 -0.38957 0.26804 129 5ZZ -0.49280 0.09325 0.00072 -0.06257 0.01208 130 5XY -0.23267 -0.21029 -0.15498 0.17603 -0.24531 131 5XZ -0.00039 -0.00018 -0.00030 -0.00008 -0.00013 132 5YZ -0.00078 0.00026 0.00013 -0.00011 0.00008 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.22438 2.22439 2.23752 2.35647 2.39869 1 1 H 1S -0.01068 0.04349 0.06990 0.00000 0.00188 2 2S 0.02811 -0.11435 -0.13976 -0.00009 -0.01223 3 3PX 0.18008 0.10970 0.13975 -0.13297 -0.21472 4 3PY 0.16595 -0.04660 -0.18734 -0.09925 -0.05159 5 3PZ -0.00017 0.00070 0.00081 0.00000 -0.00001 6 2 H 1S -0.46925 -0.45128 -0.33094 0.00018 0.17825 7 2S 0.07834 0.07534 0.10595 0.00002 -0.03564 8 3PX -0.17626 -0.17447 -0.19271 0.03765 0.10994 9 3PY -0.04198 0.00127 -0.02284 -0.31717 0.01277 10 3PZ -0.00049 -0.00047 -0.00043 0.00000 -0.00239 11 3 H 1S 0.04305 -0.01237 0.06981 -0.00001 0.00189 12 2S -0.11316 0.03257 -0.13957 0.00003 -0.01217 13 3PX 0.10404 0.20955 0.09207 0.15213 -0.22135 14 3PY 0.06621 -0.12181 0.21473 -0.06533 0.00103 15 3PZ 0.00071 -0.00021 0.00082 0.00000 0.00000 16 4 H 1S -0.15635 0.63154 -0.33172 -0.00021 -0.08960 17 2S 0.02609 -0.10529 0.10607 0.00000 0.01810 18 3PX 0.01237 -0.15069 0.11630 0.25586 0.16770 19 3PY -0.06560 0.18965 -0.15574 0.19098 0.05575 20 3PZ -0.00016 0.00066 -0.00043 0.00000 0.00120 21 5 H 1S -0.03221 -0.03100 0.06999 0.00000 -0.00378 22 2S 0.08471 0.08154 -0.13999 0.00000 0.02424 23 3PX 0.05513 0.09407 -0.23224 -0.01961 -0.17239 24 3PY 0.18183 -0.17081 -0.02743 0.16480 -0.01988 25 3PZ -0.00052 -0.00051 0.00081 0.00000 0.00001 26 6 H 1S 0.62494 -0.18081 -0.33174 0.00003 -0.08873 27 2S -0.10412 0.03016 0.10617 0.00003 0.01799 28 3PX -0.10229 0.00058 0.07676 -0.29323 0.17670 29 3PY -0.21676 0.07523 0.17863 0.12590 -0.01584 30 3PZ 0.00065 -0.00019 -0.00043 0.00000 0.00120 31 7 N 1S 0.03913 -0.01132 -0.01610 -0.00001 0.02681 32 2S 0.45047 -0.13018 0.00383 -0.00023 0.35898 33 2PX -0.02747 0.07922 0.03520 -0.11191 -0.00318 34 2PY -0.11637 0.00307 0.08216 0.04800 0.06969 35 2PZ 0.00020 -0.00006 -0.00008 0.00000 -0.00014 36 3S -1.25933 0.36390 0.02783 0.00055 -1.24114 37 3PX 0.08049 -0.01735 -0.06268 1.64189 -0.33150 38 3PY 0.18261 -0.05539 -0.14528 -0.70473 -0.49797 39 3PZ -0.00146 0.00042 0.00002 0.00000 -0.00121 40 4XX -0.01210 0.04410 -0.26329 0.33730 -0.27855 41 4YY -0.43625 0.08548 0.28551 -0.33713 -0.01756 42 4ZZ 0.62750 -0.18145 -0.17207 -0.00016 0.29975 43 4XY -0.23262 0.11219 0.33338 0.36959 0.28152 44 4XZ 0.00106 -0.00022 -0.00062 0.00264 -0.00044 45 4YZ 0.00241 -0.00074 -0.00144 -0.00113 0.00027 46 8 N 1S -0.02938 -0.02826 -0.01604 -0.00002 -0.05391 47 2S -0.33792 -0.32497 0.00455 -0.00041 -0.72220 48 2PX -0.09389 -0.07814 -0.08860 0.01444 0.12539 49 2PY 0.04095 -0.06335 -0.01055 -0.12081 0.01500 50 2PZ -0.00015 -0.00014 -0.00008 0.00000 0.00028 51 3S 0.94460 0.90857 0.02583 0.00111 2.49561 52 3PX 0.14826 0.14340 0.15722 -0.21088 -1.17548 53 3PY 0.02107 0.01260 0.01857 1.77303 -0.14042 54 3PZ 0.00109 0.00105 0.00002 -0.00001 0.00240 55 4XX 0.39057 0.35819 0.39767 0.10838 -0.22333 56 4YY -0.05421 -0.03472 -0.37617 -0.10805 0.81896 57 4ZZ -0.47097 -0.45299 -0.17113 -0.00034 -0.60299 58 4XY 0.01755 0.10076 0.10745 -0.52151 -0.14395 59 4XZ 0.00197 0.00191 0.00156 -0.00033 0.00015 60 4YZ 0.00029 0.00016 0.00019 0.00283 0.00001 61 9 N 1S -0.00979 0.03955 -0.01610 0.00003 0.02704 62 2S -0.11260 0.45518 0.00383 0.00050 0.36218 63 2PX 0.07563 -0.05689 0.05340 0.09759 0.01355 64 2PY 0.01972 0.10603 -0.07166 0.07269 -0.06901 65 2PZ -0.00005 0.00020 -0.00008 0.00000 -0.00014 66 3S 0.31469 -1.27249 0.02787 -0.00132 -1.25194 67 3PX -0.02574 0.12166 -0.09494 -1.43130 -0.44009 68 3PY 0.04307 -0.16053 0.12674 -1.06797 0.41240 69 3PZ 0.00037 -0.00147 0.00003 0.00001 -0.00120 70 4XX 0.08529 -0.13031 -0.10209 -0.44578 -0.15524 71 4YY 0.02679 -0.32276 0.12430 0.44538 -0.14351 72 4ZZ -0.15690 0.63419 -0.17207 0.00038 0.30240 73 4XY -0.09819 0.32278 -0.44087 0.15179 -0.32197 74 4XZ -0.00033 0.00163 -0.00094 -0.00228 -0.00036 75 4YZ 0.00059 -0.00215 0.00126 -0.00171 -0.00036 76 10 Al 1S -0.00606 0.02460 0.02381 0.00000 0.00244 77 2S 0.02473 -0.10057 -0.07789 -0.00014 -0.03680 78 2PX 0.03561 -0.00885 -0.01012 -0.09041 0.06261 79 2PY 0.01808 0.02807 0.01351 -0.06744 0.07620 80 2PZ 0.00001 -0.00006 -0.00004 0.00000 -0.00004 81 3S -0.35762 1.45083 1.24619 0.00010 0.22747 82 3PX -0.37475 0.06002 0.03894 1.39078 -0.84745 83 3PY -0.20622 -0.25508 -0.05169 1.03752 -1.02614 84 3PZ -0.00011 0.00043 0.00018 0.00002 0.00045 85 4S 0.09512 -0.38567 -0.15832 -0.00043 -0.28650 86 4PX -0.07034 0.04871 -0.00941 -0.06187 0.29992 87 4PY -0.02036 -0.09355 0.01258 -0.04638 0.07405 88 4PZ 0.00001 -0.00005 -0.00003 0.00000 -0.00009 89 5XX 0.27510 -0.70184 -0.37211 -0.50007 0.31607 90 5YY 0.07376 -0.71381 -0.40820 0.49862 -0.94894 91 5ZZ 0.12546 -0.50930 -0.46267 -0.00016 -0.08788 92 5XY -0.01569 -0.07768 0.07066 0.17059 -0.22120 93 5XZ 0.00029 -0.00021 -0.00008 -0.00101 0.00068 94 5YZ 0.00008 0.00039 0.00011 -0.00075 0.00115 95 11 Al 1S -0.01823 -0.01755 0.02386 0.00000 -0.00484 96 2S 0.07453 0.07175 -0.07815 0.00007 0.07291 97 2PX -0.02375 -0.01625 0.01682 -0.01331 -0.04647 98 2PY 0.02551 -0.03133 0.00200 0.11197 -0.00585 99 2PZ 0.00004 0.00004 -0.00004 0.00000 0.00008 100 3S -1.07559 -1.03501 1.24941 0.00032 -0.45165 101 3PX 0.21251 0.13334 -0.06490 0.20475 0.62064 102 3PY -0.27986 0.33233 -0.00770 -1.72270 0.07836 103 3PZ -0.00032 -0.00031 0.00019 -0.00002 -0.00090 104 4S 0.28600 0.27524 -0.15923 0.00027 0.57011 105 4PX 0.08249 0.06785 0.01535 -0.00901 0.23777 106 4PY -0.03946 0.05924 0.00179 0.07671 0.02727 107 4PZ 0.00003 0.00003 -0.00003 0.00000 0.00018 108 5XX 0.49626 0.44408 -0.45374 0.12196 0.62001 109 5YY 0.55346 0.56623 -0.32999 -0.12133 0.63658 110 5ZZ 0.37750 0.36331 -0.46388 -0.00004 0.17419 111 5XY -0.09320 0.07152 -0.01714 -0.58448 0.00036 112 5XZ -0.00035 -0.00028 0.00013 -0.00015 -0.00104 113 5YZ 0.00017 -0.00024 0.00002 0.00125 -0.00012 114 12 Al 1S 0.02435 -0.00702 0.02376 0.00000 0.00243 115 2S -0.09947 0.02873 -0.07770 0.00003 -0.03643 116 2PX -0.00051 0.03889 -0.00668 0.10372 0.07890 117 2PY -0.02967 -0.00807 -0.01547 -0.04452 -0.05931 118 2PZ -0.00006 0.00002 -0.00004 0.00000 -0.00004 119 3S 1.43643 -0.41437 1.24345 -0.00001 0.22613 120 3PX -0.01748 -0.41205 0.02582 -1.59497 -1.06618 121 3PY 0.26582 0.10225 0.05919 0.68472 0.79740 122 3PZ 0.00042 -0.00012 0.00018 0.00000 0.00045 123 4S -0.38151 0.11022 -0.15783 0.00010 -0.28404 124 4PX 0.02263 -0.07403 -0.00627 0.07128 0.30916 125 4PY 0.10239 -0.00063 -0.01458 -0.03065 -0.00308 126 4PZ -0.00005 0.00001 -0.00003 0.00000 -0.00009 127 5XX -0.72223 0.28684 -0.34520 0.37813 0.16371 128 5YY -0.67845 0.11779 -0.43288 -0.37788 -0.79102 129 5ZZ -0.50419 0.14546 -0.46163 0.00004 -0.08727 130 5XY 0.07475 0.06393 -0.05349 0.41448 0.52984 131 5XZ -0.00010 0.00031 -0.00005 0.00114 0.00092 132 5YZ -0.00043 0.00001 -0.00013 -0.00049 -0.00096 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.39873 2.42433 2.57204 2.57206 2.58625 1 1 H 1S 0.00327 -0.00960 0.00002 -0.00010 -0.00015 2 2S -0.02087 -0.06262 -0.00020 0.00090 -0.00105 3 3PX 0.00473 -0.05651 0.00064 -0.00023 0.00081 4 3PY 0.19084 0.07606 0.00032 0.00056 -0.00108 5 3PZ 0.00000 0.00032 -0.00883 0.04115 -0.05452 6 2 H 1S -0.00044 -0.04775 -0.00028 -0.00025 0.00037 7 2S -0.00009 0.22978 -0.00029 -0.00027 0.00064 8 3PX 0.02260 -0.07009 0.00112 0.00093 -0.00115 9 3PY -0.19285 -0.00839 -0.00026 0.00053 -0.00013 10 3PZ 0.00001 -0.00187 -0.61654 -0.55811 0.57705 11 3 H 1S -0.00329 -0.00956 -0.00010 0.00003 -0.00015 12 2S 0.02113 -0.06266 0.00089 -0.00029 -0.00109 13 3PX -0.04804 -0.03729 -0.00003 0.00071 0.00056 14 3PY 0.18454 -0.08682 -0.00063 -0.00009 0.00129 15 3PZ 0.00000 0.00033 0.04001 -0.01286 -0.05454 16 4 H 1S -0.15416 -0.04776 -0.00008 0.00037 0.00037 17 2S 0.03081 0.22968 -0.00008 0.00039 0.00064 18 3PX -0.02109 0.04220 -0.00063 0.00077 0.00071 19 3PY -0.13529 -0.05655 -0.00009 -0.00122 -0.00093 20 3PZ 0.00207 -0.00188 -0.17478 0.81249 0.57786 21 5 H 1S 0.00001 -0.00959 0.00008 0.00007 -0.00015 22 2S 0.00004 -0.06263 -0.00069 -0.00062 -0.00105 23 3PX -0.02721 0.09408 -0.00050 -0.00034 -0.00134 24 3PY 0.23311 0.01130 0.00043 -0.00058 -0.00016 25 3PZ 0.00000 0.00032 -0.03119 -0.02818 -0.05458 26 6 H 1S 0.15459 -0.04758 0.00036 -0.00012 0.00036 27 2S -0.03133 0.22959 0.00038 -0.00012 0.00065 28 3PX 0.05114 0.02786 0.00038 -0.00067 0.00046 29 3PY -0.12656 0.06469 0.00134 -0.00020 0.00106 30 3PZ -0.00208 -0.00188 0.79132 -0.25540 0.57722 31 7 N 1S -0.04671 -0.04059 -0.00014 0.00004 -0.00008 32 2S -0.62544 -0.73433 -0.00153 0.00049 -0.00183 33 2PX -0.05920 -0.02869 -0.00020 0.00013 -0.00025 34 2PY -0.09364 -0.06684 -0.00052 0.00014 -0.00058 35 2PZ 0.00024 0.00008 -0.02737 0.00884 -0.02070 36 3S 2.16240 1.98194 0.00593 -0.00191 0.00506 37 3PX 0.34676 0.41193 0.00143 0.00053 0.00131 38 3PY 0.96677 0.96019 0.00253 -0.00124 0.00306 39 3PZ 0.00211 0.00144 -0.21030 0.06787 -0.13615 40 4XX 0.60817 0.43501 0.00169 -0.00066 0.00126 41 4YY -0.09228 0.12545 0.00191 -0.00050 0.00162 42 4ZZ -0.52225 -0.57241 -0.00357 0.00115 -0.00270 43 4XY -0.35569 -0.18835 0.00006 -0.00015 0.00022 44 4XZ -0.00032 -0.00029 0.22105 -0.09667 0.17678 45 4YZ 0.00000 -0.00067 0.53515 -0.16186 0.41174 46 8 N 1S 0.00017 -0.04050 0.00011 0.00009 -0.00008 47 2S 0.00242 -0.73325 0.00119 0.00107 -0.00183 48 2PX -0.00451 0.07208 -0.00043 -0.00038 0.00063 49 2PY 0.03490 0.00859 -0.00001 -0.00009 0.00008 50 2PZ 0.00000 0.00008 0.02134 0.01931 -0.02071 51 3S -0.00805 1.97787 -0.00461 -0.00414 0.00508 52 3PX -0.01060 -1.03597 0.00214 0.00210 -0.00331 53 3PY 0.12281 -0.12326 0.00095 -0.00051 -0.00040 54 3PZ -0.00001 0.00141 0.16383 0.14829 -0.13610 55 4XX -0.01926 0.06190 -0.00152 -0.00134 0.00170 56 4YY 0.01725 0.49768 -0.00129 -0.00121 0.00119 57 4ZZ 0.00203 -0.57147 0.00279 0.00252 -0.00271 58 4XY 0.09564 -0.06019 0.00009 -0.00015 0.00006 59 4XZ -0.00007 0.00073 0.45002 0.40324 -0.44484 60 4YZ 0.00058 0.00008 0.03561 0.06735 -0.05270 61 9 N 1S 0.04662 -0.04050 0.00003 -0.00014 -0.00008 62 2S 0.62470 -0.73320 0.00034 -0.00157 -0.00183 63 2PX 0.07949 -0.04341 0.00013 -0.00033 -0.00038 64 2PY -0.07700 0.05817 -0.00006 0.00047 0.00051 65 2PZ -0.00024 0.00008 0.00605 -0.02811 -0.02073 66 3S -2.15860 1.97783 -0.00132 0.00606 0.00508 67 3PX -0.56167 0.62385 0.00042 0.00193 0.00199 68 3PY 0.85850 -0.83599 0.00111 -0.00224 -0.00267 69 3PZ -0.00207 0.00141 0.04645 -0.21592 -0.13632 70 4XX -0.42960 0.34317 -0.00054 0.00179 0.00138 71 4YY -0.08569 0.21638 -0.00026 0.00192 0.00152 72 4ZZ 0.52154 -0.57145 0.00080 -0.00368 -0.00272 73 4XY -0.49946 0.24818 0.00008 -0.00014 -0.00029 74 4XZ 0.00032 -0.00045 -0.09705 0.35131 0.26841 75 4YZ 0.00007 0.00059 0.08710 -0.47955 -0.35938 76 10 Al 1S 0.00417 0.00802 0.00000 0.00001 -0.00004 77 2S -0.06287 -0.16762 0.00001 -0.00005 -0.00017 78 2PX -0.06869 -0.04658 -0.00024 0.00009 -0.00022 79 2PY -0.00082 0.06225 -0.00012 -0.00021 0.00029 80 2PZ -0.00007 -0.00017 0.00018 -0.00085 0.00041 81 3S 0.39005 0.52743 -0.00005 0.00019 -0.00276 82 3PX 0.92367 0.65154 0.00326 -0.00062 0.00246 83 3PY 0.01574 -0.87104 0.00186 0.00216 -0.00330 84 3PZ 0.00078 0.00187 0.00171 -0.00788 0.01330 85 4S -0.49277 -0.22728 -0.00026 0.00121 -0.00002 86 4PX -0.00851 -0.00944 -0.00027 -0.00058 -0.00008 87 4PY -0.26465 0.01220 -0.00043 0.00061 0.00012 88 4PZ -0.00016 -0.00011 0.00674 -0.03140 0.02261 89 5XX -0.91202 -1.01565 -0.00226 0.00010 -0.00078 90 5YY -0.17293 -0.96781 0.00201 0.00111 -0.00065 91 5ZZ -0.15029 -0.33122 0.00011 -0.00049 0.00093 92 5XY 0.11820 -0.09122 0.00078 -0.00004 -0.00026 93 5XZ -0.00112 -0.00103 -0.02745 -0.02702 0.03094 94 5YZ 0.00030 0.00137 -0.02953 0.02194 -0.04146 95 11 Al 1S 0.00000 0.00801 -0.00001 -0.00001 -0.00004 96 2S 0.00000 -0.16765 0.00004 0.00004 -0.00017 97 2PX 0.01309 0.07723 0.00019 0.00013 0.00036 98 2PY -0.10996 0.00906 -0.00016 0.00021 0.00004 99 2PZ 0.00000 -0.00017 0.00065 0.00059 0.00041 100 3S 0.00019 0.52699 -0.00014 -0.00013 -0.00277 101 3PX -0.17668 -1.08058 -0.00189 -0.00110 -0.00409 102 3PY 1.48481 -0.12684 0.00235 -0.00297 -0.00049 103 3PZ 0.00001 0.00186 0.00598 0.00539 0.01331 104 4S -0.00126 -0.22725 -0.00092 -0.00083 -0.00002 105 4PX 0.03810 0.01538 -0.00059 -0.00061 0.00014 106 4PY -0.32689 0.00155 -0.00040 0.00029 0.00002 107 4PZ 0.00000 -0.00011 0.02381 0.02153 0.02264 108 5XX -0.17935 -0.91162 -0.00095 -0.00014 -0.00049 109 5YY 0.17823 -1.07187 0.00003 -0.00070 -0.00095 110 5ZZ 0.00007 -0.33111 0.00037 0.00034 0.00093 111 5XY 0.85803 0.02300 0.00169 -0.00193 0.00006 112 5XZ 0.00018 0.00171 -0.02219 -0.02649 -0.05141 113 5YZ -0.00141 0.00019 -0.03005 0.02716 -0.00608 114 12 Al 1S -0.00423 0.00804 0.00001 0.00000 -0.00005 115 2S 0.06344 -0.16750 -0.00005 0.00002 -0.00016 116 2PX 0.06662 -0.03065 0.00001 -0.00026 -0.00015 117 2PY 0.01569 -0.07136 0.00023 0.00003 -0.00034 118 2PZ 0.00007 -0.00017 -0.00083 0.00027 0.00041 119 3S -0.39420 0.52878 0.00021 -0.00007 -0.00282 120 3PX -0.89661 0.42862 0.00025 0.00357 0.00164 121 3PY -0.20633 0.99816 -0.00235 -0.00081 0.00382 122 3PZ -0.00078 0.00184 -0.00766 0.00247 0.01330 123 4S 0.49473 -0.22657 0.00118 -0.00038 -0.00002 124 4PX 0.06851 -0.00619 -0.00046 -0.00032 -0.00005 125 4PY -0.25531 -0.01440 -0.00069 0.00042 -0.00012 126 4PZ 0.00016 -0.00011 -0.03056 0.00983 0.02263 127 5XX 0.82662 -1.04783 -0.00004 -0.00172 -0.00085 128 5YY 0.26621 -0.93437 0.00120 0.00135 -0.00050 129 5ZZ 0.15209 -0.33159 -0.00049 0.00016 0.00095 130 5XY 0.29628 0.06901 -0.00042 -0.00177 0.00021 131 5XZ 0.00100 -0.00067 -0.02437 -0.03131 0.02038 132 5YZ 0.00055 -0.00157 -0.02524 0.02492 0.04755 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.63956 2.63959 2.65968 2.72190 2.75474 1 1 H 1S -0.03165 -0.04621 0.00002 0.10262 0.04435 2 2S -0.37890 -0.55267 0.00025 0.45633 0.25706 3 3PX 0.26180 0.43882 0.10309 -0.38121 -0.24234 4 3PY -0.40581 -0.54945 0.07739 0.51062 0.18609 5 3PZ 0.00118 0.00172 0.00000 -0.00162 -0.00064 6 2 H 1S -0.02296 0.04805 -0.00001 -0.01872 0.00745 7 2S 0.06649 -0.13899 -0.00003 0.24396 -0.04400 8 3PX 0.00457 0.09565 -0.06429 -0.16529 0.11296 9 3PY -0.34988 -0.15605 0.54256 -0.01898 -0.73887 10 3PZ 0.00027 -0.00050 0.00000 0.00091 -0.00005 11 3 H 1S 0.05586 -0.00436 -0.00004 0.10264 -0.05993 12 2S 0.66816 -0.05209 -0.00033 0.45643 -0.34778 13 3PX -0.33248 0.06291 -0.11825 -0.25146 0.18556 14 3PY -0.78198 0.04509 0.05124 -0.58566 0.35316 15 3PZ -0.00205 0.00016 0.00000 -0.00160 0.00085 16 4 H 1S -0.03013 -0.04389 0.00003 -0.01872 0.02089 17 2S 0.08718 0.12696 -0.00008 0.24397 -0.12408 18 3PX -0.22651 0.21668 -0.43737 0.10014 -0.47758 19 3PY -0.22916 0.07449 -0.32660 -0.13279 -0.26786 20 3PZ 0.00035 0.00045 0.00000 0.00091 -0.00013 21 5 H 1S -0.02414 0.05055 -0.00001 0.10265 0.01585 22 2S -0.28887 0.60450 -0.00010 0.45641 0.09174 23 3PX -0.36045 0.76536 0.01506 0.63288 0.11771 24 3PY -0.07935 0.07324 -0.12799 0.07511 -0.10089 25 3PZ 0.00090 -0.00188 0.00000 -0.00162 -0.00023 26 6 H 1S 0.05307 -0.00413 -0.00001 -0.01868 -0.02828 27 2S -0.15347 0.01190 0.00002 0.24389 0.16876 28 3PX -0.00555 0.35636 0.50149 0.06594 0.22607 29 3PY -0.08968 -0.14590 -0.21534 0.15265 0.00833 30 3PZ -0.00054 0.00004 0.00000 0.00090 0.00017 31 7 N 1S -0.00321 0.00025 -0.00001 0.01761 0.02612 32 2S -0.06500 0.00504 -0.00001 0.07023 0.11604 33 2PX -0.01790 0.02836 0.04781 0.03020 0.01373 34 2PY -0.04750 -0.00790 -0.02052 0.07026 0.01806 35 2PZ 0.00010 -0.00001 0.00000 -0.00024 -0.00022 36 3S 0.31898 -0.02477 0.00005 -0.57195 -0.75838 37 3PX -0.00427 -0.28077 -0.04151 0.00643 -0.25943 38 3PY 0.05046 0.11676 0.01784 0.01569 -0.05601 39 3PZ 0.00038 -0.00003 0.00000 -0.00083 -0.00061 40 4XX 0.07084 0.13037 0.32467 -0.15048 -0.10057 41 4YY -0.05956 -0.13122 -0.32465 0.09468 0.00133 42 4ZZ 0.00954 -0.00073 -0.00004 0.08345 0.14604 43 4XY -0.05464 0.15320 0.35597 0.14940 0.23423 44 4XZ -0.00019 -0.00069 -0.00088 0.00034 -0.00057 45 4YZ -0.00029 0.00032 0.00038 0.00080 0.00019 46 8 N 1S 0.00139 -0.00292 0.00000 0.01764 -0.00684 47 2S 0.02814 -0.05880 0.00000 0.07025 -0.03039 48 2PX -0.01869 0.04707 -0.00612 -0.07594 0.00802 49 2PY -0.02872 -0.00708 0.05164 -0.00897 -0.01914 50 2PZ -0.00004 0.00009 0.00000 -0.00024 0.00006 51 3S -0.13818 0.28883 -0.00005 -0.57244 0.19836 52 3PX -0.01315 -0.05557 0.00542 -0.01658 -0.13317 53 3PY 0.27502 0.12545 -0.04511 -0.00242 0.77987 54 3PZ -0.00018 0.00035 0.00000 -0.00083 0.00016 55 4XX -0.00839 -0.08348 0.10470 0.14560 -0.12104 56 4YY 0.00349 0.09365 -0.10471 -0.20150 0.14699 57 4ZZ -0.00410 0.00861 0.00000 0.08360 -0.03823 58 4XY 0.19821 0.07091 -0.50308 0.04775 0.40859 59 4XZ -0.00026 0.00027 0.00012 -0.00087 -0.00027 60 4YZ 0.00066 0.00036 -0.00096 -0.00010 0.00217 61 9 N 1S 0.00183 0.00266 0.00000 0.01763 -0.01924 62 2S 0.03688 0.05374 -0.00005 0.07020 -0.08555 63 2PX -0.00210 0.03832 -0.04168 0.04576 -0.02131 64 2PY -0.03750 -0.02373 -0.03108 -0.06123 0.00423 65 2PZ -0.00006 -0.00008 0.00000 -0.00024 0.00016 66 3S -0.18113 -0.26380 0.00029 -0.57212 0.55856 67 3PX 0.18623 -0.16003 0.03622 0.00953 0.52809 68 3PY 0.17072 -0.07347 0.02694 -0.01403 0.25261 69 3PZ -0.00023 -0.00032 0.00000 -0.00083 0.00045 70 4XX -0.16380 0.07793 -0.42934 -0.07816 -0.18699 71 4YY 0.15740 -0.08723 0.42938 0.02236 0.26011 72 4ZZ -0.00540 -0.00790 0.00000 0.08351 -0.10762 73 4XY 0.00067 -0.10713 0.14680 -0.19757 0.23791 74 4XZ 0.00064 -0.00018 0.00078 0.00053 0.00130 75 4YZ 0.00020 -0.00049 0.00058 -0.00071 0.00093 76 10 Al 1S -0.00923 -0.01345 0.00001 0.01054 -0.01071 77 2S 0.06871 0.10018 -0.00008 -0.03424 0.09966 78 2PX -0.03715 -0.03262 -0.00774 0.03429 0.02451 79 2PY 0.02878 0.05808 -0.00583 -0.04591 -0.01471 80 2PZ -0.00009 -0.00014 0.00000 0.00015 0.00006 81 3S -0.57694 -0.84124 0.00081 0.74784 -0.39173 82 3PX 0.33968 0.17302 0.07317 -0.29715 -0.27877 83 3PY -0.14147 -0.44716 0.05497 0.39777 0.27101 84 3PZ 0.00064 0.00093 0.00000 -0.00115 -0.00085 85 4S 0.02253 0.03295 -0.00006 -0.20188 0.28437 86 4PX 0.01889 0.16898 0.03495 -0.03711 -0.03707 87 4PY -0.16283 -0.13179 0.02621 0.04962 0.20314 88 4PZ 0.00013 0.00019 0.00000 -0.00001 -0.00034 89 5XX 0.35597 0.54409 -0.20916 -0.24695 0.53972 90 5YY 0.45529 0.63890 0.20830 -0.46228 0.09372 91 5ZZ 0.25263 0.36833 -0.00034 -0.23437 0.24842 92 5XY -0.14404 -0.21885 0.07142 0.42058 0.31592 93 5XZ 0.00045 0.00078 -0.00051 -0.00073 -0.00022 94 5YZ -0.00072 -0.00096 -0.00038 0.00098 0.00085 95 11 Al 1S -0.00703 0.01471 0.00000 0.01056 -0.00381 96 2S 0.05237 -0.10959 0.00000 -0.03436 0.03543 97 2PX 0.03590 -0.07097 -0.00112 -0.05691 -0.01113 98 2PY -0.00957 -0.01503 0.00962 -0.00674 0.01369 99 2PZ -0.00007 0.00015 0.00000 0.00015 0.00002 100 3S -0.43960 0.91992 -0.00018 0.74849 -0.13900 101 3PX -0.26388 0.49000 0.01062 0.49301 0.14580 102 3PY 0.17551 0.15709 -0.09099 0.05832 -0.06726 103 3PZ 0.00049 -0.00101 0.00000 -0.00114 -0.00030 104 4S 0.01714 -0.03594 0.00001 -0.20211 0.10106 105 4PX -0.09672 0.22963 0.00511 0.06148 0.05051 106 4PY -0.10221 -0.01616 -0.04334 0.00728 0.13324 107 4PZ 0.00010 -0.00020 0.00000 -0.00001 -0.00012 108 5XX 0.40516 -0.85590 0.05100 -0.72430 0.04344 109 5YY 0.21312 -0.43801 -0.05092 0.01404 0.18149 110 5ZZ 0.19252 -0.40284 0.00006 -0.23470 0.08826 111 5XY 0.04238 -0.05052 -0.24433 -0.10251 -0.24177 112 5XZ -0.00063 0.00135 -0.00008 0.00122 0.00023 113 5YZ -0.00016 0.00012 0.00063 0.00015 0.00048 114 12 Al 1S 0.01626 -0.00127 -0.00001 0.01052 0.01454 115 2S -0.12109 0.00944 0.00008 -0.03406 -0.13513 116 2PX 0.03259 0.01148 0.00888 0.02261 -0.01787 117 2PY 0.07292 -0.01170 -0.00386 0.05265 -0.03126 118 2PZ 0.00016 -0.00001 0.00000 0.00015 -0.00007 119 3S 1.01705 -0.07925 -0.00081 0.74660 0.53226 120 3PX -0.23643 -0.19107 -0.08384 -0.19599 0.22633 121 3PY -0.50614 0.12942 0.03634 -0.45636 0.46847 122 3PZ -0.00110 0.00009 0.00000 -0.00113 0.00113 123 4S -0.03985 0.00313 0.00011 -0.20161 -0.38590 124 4PX -0.09151 0.09912 -0.04013 -0.02449 0.06710 125 4PY -0.23263 -0.02138 0.01733 -0.05699 0.24395 126 4PZ -0.00022 0.00002 0.00000 -0.00001 0.00045 127 5XX -0.55168 0.05371 0.15816 -0.09218 -0.77057 128 5YY -0.87843 0.05775 -0.15726 -0.61565 -0.08920 129 5ZZ -0.44527 0.03470 0.00034 -0.23374 -0.33711 130 5XY -0.19663 0.02711 0.17314 -0.31831 0.32830 131 5XZ -0.00057 0.00013 0.00058 -0.00048 0.00032 132 5YZ -0.00135 0.00007 -0.00025 -0.00111 0.00105 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.75481 3.33189 3.33191 3.34920 3.86958 1 1 H 1S -0.04371 0.00856 -0.04469 0.04798 0.02181 2 2S -0.25346 -0.00883 0.04579 0.01639 -0.12548 3 3PX 0.10630 -0.03384 0.02405 -0.05732 -0.00007 4 3PY -0.28241 -0.01354 -0.04350 0.07672 0.00006 5 3PZ 0.00063 -0.00002 0.00009 -0.00020 0.00002 6 2 H 1S 0.02839 0.59971 0.51915 -0.56270 0.47689 7 2S -0.16889 0.62184 0.53826 -0.44052 -0.03382 8 3PX 0.07325 -0.79095 -0.68812 0.74843 -0.41286 9 3PY 0.20545 -0.10818 -0.06482 0.08868 -0.04892 10 3PZ -0.00017 -0.00175 -0.00151 0.00171 -0.00111 11 3 H 1S -0.01641 -0.04297 0.01487 0.04797 0.02177 12 2S -0.09525 0.04406 -0.01531 0.01635 -0.12530 13 3PX -0.06143 0.00788 -0.03757 -0.03780 -0.00004 14 3PY 0.14488 0.04813 -0.00165 -0.08796 -0.00010 15 3PZ 0.00023 0.00009 -0.00003 -0.00019 0.00002 16 4 H 1S -0.02060 0.14973 -0.77833 -0.56354 0.47687 17 2S 0.12301 0.15525 -0.80723 -0.44144 -0.03387 18 3PX -0.39786 0.10199 -0.62323 -0.45169 0.24879 19 3PY -0.38530 -0.17258 0.82747 0.60470 -0.33308 20 3PZ 0.00013 -0.00044 0.00228 0.00172 -0.00112 21 5 H 1S 0.06030 0.03439 0.02973 0.04804 0.02180 22 2S 0.34940 -0.03528 -0.03053 0.01635 -0.12548 23 3PX 0.39343 0.04035 0.02929 0.09518 0.00009 24 3PY 0.07672 -0.01885 0.03079 0.01130 -0.00002 25 3PZ -0.00087 -0.00007 -0.00006 -0.00020 0.00002 26 6 H 1S -0.00775 -0.74894 0.26010 -0.56322 0.47753 27 2S 0.04640 -0.77673 0.26967 -0.44110 -0.03387 28 3PX -0.67393 -0.39993 0.11753 -0.29767 0.16431 29 3PY 0.31839 -0.91308 0.32629 -0.69315 0.38263 30 3PZ 0.00005 0.00217 -0.00075 0.00170 -0.00111 31 7 N 1S 0.00717 -0.16026 0.05565 -0.11161 -0.27744 32 2S 0.03174 0.49053 -0.17030 0.25959 0.39889 33 2PX -0.01591 -0.18730 0.05592 -0.15394 0.06668 34 2PY 0.01342 -0.42837 0.15272 -0.35846 0.15529 35 2PZ -0.00006 0.00101 -0.00035 0.00086 -0.00059 36 3S -0.20798 1.37942 -0.47908 1.12623 2.18422 37 3PX 0.70778 -0.28169 0.08395 -0.10442 0.27464 38 3PY -0.34970 -0.64426 0.22953 -0.24308 0.63961 39 3PZ -0.00017 0.00167 -0.00058 0.00103 0.00013 40 4XX -0.31939 -0.53792 0.15977 -0.33942 -0.74913 41 4YY 0.29222 0.20373 -0.04380 0.22618 -1.13563 42 4ZZ 0.04004 -0.71269 0.24751 -0.53471 -0.87341 43 4XY -0.25571 0.43156 -0.17951 0.34379 -0.23499 44 4XZ 0.00200 -0.00115 0.00045 -0.00081 0.00060 45 4YZ -0.00088 -0.00272 0.00092 -0.00190 0.00139 46 8 N 1S -0.02618 0.12832 0.11109 -0.11149 -0.27708 47 2S -0.11628 -0.39273 -0.33995 0.25923 0.39817 48 2PX 0.02122 -0.37109 -0.32271 0.38710 -0.16751 49 2PY 0.00774 -0.05016 -0.03109 0.04587 -0.01985 50 2PZ 0.00022 -0.00081 -0.00070 0.00086 -0.00059 51 3S 0.75971 -1.10464 -0.95638 1.12520 2.18184 52 3PX -0.12901 -0.55780 -0.48498 0.26222 -0.69076 53 3PY -0.22349 -0.07548 -0.04661 0.03104 -0.08194 54 3PZ 0.00061 -0.00134 -0.00116 0.00103 0.00012 55 4XX -0.10477 -0.28143 -0.23278 0.34241 -1.21350 56 4YY 0.20418 0.54894 0.46434 -0.45535 -0.66862 57 4ZZ -0.14635 0.57068 0.49405 -0.53417 -0.87231 58 4XY -0.15946 -0.08789 -0.12831 0.11071 -0.07556 59 4XZ 0.00002 -0.00236 -0.00204 0.00206 -0.00151 60 4YZ -0.00058 -0.00024 -0.00028 0.00024 -0.00018 61 9 N 1S 0.01903 0.03203 -0.16656 -0.11168 -0.27706 62 2S 0.08445 -0.09805 0.50984 0.25985 0.39817 63 2PX -0.00215 0.04856 -0.29217 -0.23358 0.10095 64 2PY -0.02163 -0.08042 0.38821 0.31271 -0.13517 65 2PZ -0.00016 -0.00020 0.00106 0.00087 -0.00059 66 3S -0.55228 -0.27570 1.43363 1.12677 2.18170 67 3PX 0.39871 0.07290 -0.43942 -0.15857 0.41610 68 3PY 0.43751 -0.12094 0.58387 0.21219 -0.55727 69 3PZ -0.00044 -0.00034 0.00175 0.00104 0.00012 70 4XX -0.33844 0.03011 -0.33529 -0.17336 -0.86155 71 4YY 0.26618 0.03663 -0.01211 0.05992 -1.02049 72 4ZZ 0.10635 0.14246 -0.74068 -0.53501 -0.87225 73 4XY -0.05652 0.12784 -0.60348 -0.45488 0.31026 74 4XZ 0.00127 0.00040 -0.00185 -0.00125 0.00091 75 4YZ 0.00099 -0.00044 0.00249 0.00168 -0.00122 76 10 Al 1S 0.01059 0.00090 -0.00471 0.00560 -0.00617 77 2S -0.09856 -0.00144 0.00755 -0.04516 -0.08028 78 2PX -0.00684 0.00206 -0.00307 0.00142 -0.01011 79 2PY 0.02744 0.00020 0.00468 -0.00189 0.01356 80 2PZ -0.00005 0.00001 -0.00003 0.00001 -0.00003 81 3S 0.38775 0.05606 -0.29275 0.30811 -0.72314 82 3PX 0.17759 0.02818 0.04838 0.01549 0.33023 83 3PY -0.34036 0.03767 -0.05021 -0.02080 -0.44194 84 3PZ 0.00084 -0.00005 0.00028 -0.00008 0.00095 85 4S -0.28116 -0.05989 0.31202 -0.05191 -0.10381 86 4PX 0.18366 -0.05239 -0.15438 0.02726 0.08733 87 4PY -0.09072 -0.09490 0.17501 -0.03660 -0.11695 88 4PZ 0.00033 0.00006 -0.00029 0.00009 0.00047 89 5XX -0.27270 0.06256 0.11670 -0.21954 -0.01705 90 5YY -0.35421 -0.10323 0.09634 -0.25289 -0.03072 91 5ZZ -0.24574 -0.01285 0.06721 -0.14385 0.11454 92 5XY -0.40094 -0.02391 -0.02688 0.06478 0.02667 93 5XZ 0.00074 0.00020 0.00008 -0.00023 -0.00022 94 5YZ -0.00045 0.00017 -0.00003 0.00031 0.00029 95 11 Al 1S -0.01458 0.00362 0.00313 0.00560 -0.00617 96 2S 0.13562 -0.00578 -0.00498 -0.04517 -0.08030 97 2PX -0.03524 -0.00441 -0.00353 -0.00235 0.01679 98 2PY -0.00809 0.00067 -0.00179 -0.00028 0.00200 99 2PZ 0.00007 0.00002 0.00002 0.00001 -0.00003 100 3S -0.53314 0.22516 0.19474 0.30846 -0.72314 101 3PX 0.51582 0.04940 0.04988 -0.02568 -0.54790 102 3PY 0.08308 0.03607 -0.02904 -0.00306 -0.06476 103 3PZ -0.00115 -0.00022 -0.00019 -0.00008 0.00095 104 4S 0.38675 -0.24017 -0.20785 -0.05229 -0.10377 105 4PX 0.25353 -0.17007 -0.16282 -0.04558 -0.14491 106 4PY -0.00320 -0.08643 0.05727 -0.00539 -0.01719 107 4PZ -0.00046 0.00022 0.00019 0.00009 0.00047 108 5XX -0.01097 -0.08302 -0.09863 -0.29332 -0.04732 109 5YY 0.87296 -0.08063 -0.04283 -0.17942 -0.00047 110 5ZZ 0.33806 -0.05164 -0.04463 -0.14394 0.11451 111 5XY -0.06458 -0.06792 0.07033 -0.01580 -0.00648 112 5XZ 0.00111 0.00003 0.00007 0.00038 0.00036 113 5YZ 0.00002 0.00018 -0.00019 0.00004 0.00004 114 12 Al 1S 0.00399 -0.00453 0.00157 0.00560 -0.00617 115 2S -0.03711 0.00724 -0.00248 -0.04513 -0.08021 116 2PX 0.00977 -0.00158 0.00230 0.00094 -0.00667 117 2PY -0.01486 -0.00517 0.00104 0.00217 -0.01554 118 2PZ -0.00002 -0.00003 0.00001 0.00001 -0.00003 119 3S 0.14621 -0.28148 0.09739 0.30809 -0.72262 120 3PX -0.02040 0.04014 0.03079 0.01020 0.21747 121 3PY 0.16387 0.05521 -0.03838 0.02378 0.50657 122 3PZ 0.00031 0.00027 -0.00009 -0.00008 0.00094 123 4S -0.10591 0.30013 -0.10406 -0.05197 -0.10316 124 4PX 0.14284 -0.11855 -0.05668 0.01797 0.05740 125 4PY 0.01344 -0.19258 0.10879 0.04203 0.13368 126 4PZ 0.00012 -0.00028 0.00010 0.00009 0.00047 127 5XX -0.06599 0.11015 0.02861 -0.19580 -0.00733 128 5YY -0.17025 0.09458 -0.09927 -0.27648 -0.04051 129 5ZZ -0.09257 0.06459 -0.02230 -0.14382 0.11443 130 5XY 0.24954 0.03824 0.05991 -0.04891 -0.02015 131 5XZ 0.00052 0.00010 0.00022 -0.00015 -0.00014 132 5YZ 0.00010 0.00003 -0.00012 -0.00035 -0.00033 131 132 (A)--V (A)--V EIGENVALUES -- 3.89240 3.89247 1 1 H 1S 0.01046 -0.03117 2 2S -0.05244 0.15621 3 3PX 0.03565 0.00438 4 3PY 0.02188 0.01748 5 3PZ 0.00002 -0.00005 6 2 H 1S 0.65682 -0.13287 7 2S 0.06657 -0.01349 8 3PX -0.65628 0.13175 9 3PY -0.07602 0.02422 10 3PZ -0.00168 0.00034 11 3 H 1S 0.02178 0.02465 12 2S -0.10917 -0.12355 13 3PX 0.03338 -0.02317 14 3PY -0.00569 0.01973 15 3PZ 0.00003 0.00003 16 4 H 1S -0.21281 0.63549 17 2S -0.02161 0.06446 18 3PX -0.12150 0.38473 19 3PY 0.17648 -0.51046 20 3PZ 0.00055 -0.00163 21 5 H 1S -0.03222 0.00654 22 2S 0.16147 -0.03282 23 3PX 0.01064 -0.00744 24 3PY 0.01006 0.04248 25 3PZ -0.00005 0.00001 26 6 H 1S -0.44335 -0.50179 27 2S -0.04500 -0.05095 28 3PX -0.16999 -0.20448 29 3PY -0.41242 -0.46158 30 3PZ 0.00113 0.00128 31 7 N 1S 0.23887 0.27037 32 2S -0.44714 -0.50605 33 2PX -0.06691 -0.08941 34 2PY -0.17456 -0.19165 35 2PZ 0.00065 0.00074 36 3S -1.56943 -1.77646 37 3PX -0.15091 -0.21621 38 3PY -0.41346 -0.44859 39 3PZ -0.00019 -0.00022 40 4XX 0.69762 0.74417 41 4YY 1.04927 1.23301 42 4ZZ 0.74321 0.84123 43 4XY 0.26591 0.25115 44 4XZ -0.00062 -0.00056 45 4YZ -0.00125 -0.00147 46 8 N 1S -0.35389 0.07158 47 2S 0.66225 -0.13402 48 2PX -0.27497 0.05447 49 2PY -0.03061 0.01618 50 2PZ -0.00097 0.00020 51 3S 2.32560 -0.47023 52 3PX -0.64768 0.12697 53 3PY -0.07021 0.04719 54 3PZ 0.00027 -0.00005 55 4XX -1.70687 0.35521 56 4YY -0.88095 0.16831 57 4ZZ -1.10110 0.22270 58 4XY -0.12439 -0.02231 59 4XZ -0.00205 0.00043 60 4YZ -0.00026 -0.00005 61 9 N 1S 0.11464 -0.34237 62 2S -0.21462 0.64067 63 2PX -0.04618 0.16268 64 2PY 0.07745 -0.21256 65 2PZ 0.00031 -0.00094 66 3S -0.75312 2.24993 67 3PX -0.10137 0.38555 68 3PY 0.18748 -0.49876 69 3PZ -0.00008 0.00026 70 4XX 0.41767 -1.12200 71 4YY 0.42074 -1.38162 72 4ZZ 0.35666 -1.06526 73 4XY -0.16599 0.45280 74 4XZ -0.00048 0.00118 75 4YZ 0.00048 -0.00163 76 10 Al 1S -0.00014 0.00042 77 2S -0.00917 0.02712 78 2PX -0.01495 0.00089 79 2PY -0.00745 -0.01040 80 2PZ 0.00000 -0.00001 81 3S -0.06982 0.20701 82 3PX -0.23911 -0.27906 83 3PY -0.30401 0.16426 84 3PZ 0.00013 -0.00039 85 4S -0.19439 0.57949 86 4PX 0.07873 -0.24981 87 4PY -0.11492 0.33127 88 4PZ 0.00016 -0.00047 89 5XX 0.05525 0.02657 90 5YY -0.06262 -0.00501 91 5ZZ 0.02147 -0.06396 92 5XY -0.01502 -0.02065 93 5XZ -0.00005 -0.00004 94 5YZ -0.00005 0.00001 95 11 Al 1S 0.00043 -0.00009 96 2S 0.02806 -0.00574 97 2PX -0.00869 0.00386 98 2PY -0.00450 -0.01665 99 2PZ -0.00001 0.00000 100 3S 0.21390 -0.04376 101 3PX 0.31575 -0.01706 102 3PY -0.04137 -0.39078 103 3PZ -0.00041 0.00008 104 4S 0.59900 -0.12153 105 4PX 0.42602 -0.08574 106 4PY 0.04930 -0.01609 107 4PZ -0.00048 0.00010 108 5XX 0.02690 0.00965 109 5YY -0.00449 -0.01427 110 5ZZ -0.06606 0.01344 111 5XY -0.01061 -0.07058 112 5XZ 0.00004 0.00000 113 5YZ -0.00001 -0.00007 114 12 Al 1S -0.00030 -0.00033 115 2S -0.01900 -0.02150 116 2PX -0.01438 0.00776 117 2PY -0.00058 -0.01098 118 2PZ 0.00001 0.00001 119 3S -0.14506 -0.16412 120 3PX -0.18883 0.33309 121 3PY 0.30852 0.11437 122 3PZ 0.00027 0.00031 123 4S -0.40476 -0.45814 124 4PX 0.11024 0.13307 125 4PY 0.26808 0.29986 126 4PZ 0.00032 0.00037 127 5XX 0.03304 -0.03224 128 5YY -0.04824 0.01502 129 5ZZ 0.04473 0.05061 130 5XY 0.03046 -0.04191 131 5XZ -0.00004 0.00006 132 5YZ 0.00004 0.00001 DENSITY MATRIX. 1 2 3 4 5 1 1 H 1S 0.20396 2 2S 0.21961 0.24092 3 3PX -0.00435 -0.00437 0.00013 4 3PY 0.00582 0.00586 -0.00015 0.00022 5 3PZ -0.00002 -0.00002 0.00000 0.00000 0.00001 6 2 H 1S -0.00283 -0.01136 -0.00028 0.00012 0.00000 7 2S -0.00410 -0.00993 -0.00023 -0.00014 0.00000 8 3PX 0.00028 0.00060 0.00000 -0.00001 0.00000 9 3PY 0.00151 0.00270 0.00000 -0.00010 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 11 3 H 1S -0.00678 -0.00956 0.00001 0.00026 0.00000 12 2S -0.00956 -0.01450 0.00003 0.00044 0.00000 13 3PX 0.00007 0.00013 0.00000 0.00000 0.00000 14 3PY -0.00025 -0.00042 0.00000 0.00001 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00140 0.00687 -0.00015 0.00020 0.00000 17 2S 0.00580 0.01186 -0.00009 0.00012 0.00000 18 3PX 0.00011 0.00014 -0.00001 0.00001 0.00000 19 3PY -0.00015 -0.00019 0.00001 -0.00001 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 5 H 1S -0.00678 -0.00956 -0.00025 0.00006 0.00000 22 2S -0.00956 -0.01450 -0.00043 0.00010 0.00000 23 3PX 0.00022 0.00037 0.00001 0.00000 0.00000 24 3PY -0.00014 -0.00025 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00284 -0.01136 -0.00004 0.00031 0.00000 27 2S -0.00411 -0.00994 0.00020 0.00018 0.00000 28 3PX -0.00153 -0.00276 -0.00010 0.00003 0.00000 29 3PY 0.00016 0.00019 0.00002 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 31 7 N 1S 0.00786 0.01003 0.00028 0.00009 0.00000 32 2S -0.02002 -0.02479 -0.00060 -0.00033 0.00000 33 2PX -0.04321 -0.06996 -0.00268 0.00053 0.00000 34 2PY 0.01273 0.03611 0.00085 -0.00088 0.00001 35 2PZ -0.00007 -0.00021 -0.00001 0.00000 0.00132 36 3S -0.02136 -0.02564 -0.00068 -0.00035 0.00000 37 3PX -0.02416 -0.04012 -0.00158 0.00043 0.00000 38 3PY 0.01335 0.02620 0.00031 -0.00028 0.00000 39 3PZ -0.00007 -0.00019 -0.00001 0.00000 0.00108 40 4XX 0.00258 0.00264 -0.00008 0.00012 0.00000 41 4YY -0.00111 -0.00143 0.00004 -0.00003 0.00000 42 4ZZ -0.00022 0.00011 0.00004 -0.00003 0.00000 43 4XY -0.00225 -0.00270 0.00006 -0.00003 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00786 0.01002 -0.00016 -0.00024 0.00000 47 2S -0.02002 -0.02479 0.00049 0.00048 0.00000 48 2PX 0.00006 -0.01478 -0.00065 0.00025 0.00000 49 2PY 0.04504 0.07733 -0.00008 -0.00291 0.00001 50 2PZ -0.00007 -0.00021 0.00000 0.00001 0.00132 51 3S -0.02136 -0.02563 0.00053 0.00055 0.00000 52 3PX -0.00595 -0.01374 -0.00018 -0.00011 0.00000 53 3PY 0.02696 0.04591 0.00002 -0.00168 0.00000 54 3PZ -0.00007 -0.00018 0.00000 0.00001 0.00108 55 4XX -0.00187 -0.00238 0.00002 -0.00007 0.00000 56 4YY 0.00335 0.00358 -0.00009 0.00013 0.00000 57 4ZZ -0.00022 0.00011 0.00002 -0.00004 0.00000 58 4XY -0.00073 -0.00099 -0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 9 N 1S 0.00079 0.00273 -0.00002 0.00002 0.00000 62 2S -0.00074 -0.00498 0.00000 0.00000 0.00000 63 2PX -0.00152 -0.00763 0.00016 -0.00022 0.00000 64 2PY 0.00204 0.01023 -0.00022 0.00029 0.00000 65 2PZ 0.00003 0.00008 0.00000 0.00000 -0.00038 66 3S -0.00841 -0.01487 0.00019 -0.00025 0.00000 67 3PX -0.00036 -0.00373 0.00006 -0.00011 0.00000 68 3PY 0.00048 0.00500 -0.00011 0.00012 0.00000 69 3PZ 0.00004 0.00009 0.00000 0.00000 -0.00040 70 4XX 0.00016 0.00039 0.00000 -0.00001 0.00000 71 4YY 0.00022 0.00066 0.00001 0.00000 0.00000 72 4ZZ 0.00029 0.00022 -0.00001 0.00001 0.00000 73 4XY -0.00012 -0.00052 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 10 Al 1S 0.01590 0.01910 -0.00019 0.00026 0.00000 77 2S -0.08179 -0.08379 0.00218 -0.00292 0.00001 78 2PX -0.04764 -0.06137 -0.00102 -0.00013 0.00000 79 2PY 0.06378 0.08217 -0.00013 -0.00095 0.00000 80 2PZ -0.00017 -0.00021 0.00000 0.00000 -0.00058 81 3S 0.17600 0.16115 -0.00649 0.00869 -0.00002 82 3PX 0.11138 0.12169 -0.00104 0.00353 -0.00001 83 3PY -0.14913 -0.16293 0.00353 -0.00313 0.00001 84 3PZ 0.00040 0.00040 -0.00001 0.00001 0.00067 85 4S 0.03381 0.03220 -0.00115 0.00154 0.00000 86 4PX 0.03827 0.04116 -0.00067 0.00108 0.00000 87 4PY -0.05125 -0.05513 0.00108 -0.00131 0.00000 88 4PZ 0.00009 0.00006 0.00000 0.00000 0.00045 89 5XX -0.01392 -0.01526 0.00003 -0.00062 0.00000 90 5YY 0.00855 0.01144 0.00028 0.00020 0.00000 91 5ZZ -0.01178 -0.00877 0.00063 -0.00085 0.00000 92 5XY -0.04381 -0.05209 0.00069 -0.00072 0.00000 93 5XZ 0.00008 0.00010 0.00000 0.00000 -0.00008 94 5YZ -0.00011 -0.00013 0.00000 0.00000 0.00010 95 11 Al 1S 0.00134 0.00261 0.00007 -0.00014 0.00000 96 2S -0.00791 -0.01376 -0.00037 0.00033 0.00000 97 2PX -0.00309 -0.00938 -0.00030 0.00020 0.00000 98 2PY 0.00687 0.01364 0.00028 -0.00012 0.00000 99 2PZ 0.00003 0.00004 0.00000 0.00000 -0.00015 100 3S 0.01457 0.02797 0.00094 -0.00052 0.00000 101 3PX 0.00740 0.01432 0.00058 -0.00042 0.00000 102 3PY -0.01649 -0.03050 -0.00064 0.00017 0.00000 103 3PZ -0.00006 -0.00010 0.00000 0.00000 0.00023 104 4S 0.02516 0.02852 -0.00032 0.00063 0.00000 105 4PX 0.01765 0.01980 -0.00018 0.00038 0.00000 106 4PY -0.00917 -0.01024 0.00000 -0.00021 0.00000 107 4PZ -0.00004 -0.00005 0.00000 0.00000 0.00007 108 5XX -0.00531 -0.00720 -0.00017 -0.00001 0.00000 109 5YY 0.00352 0.00449 0.00011 0.00004 0.00000 110 5ZZ -0.00180 -0.00357 -0.00014 0.00008 0.00000 111 5XY -0.00201 -0.00644 -0.00017 0.00014 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00007 113 5YZ 0.00002 0.00004 0.00000 0.00000 -0.00013 114 12 Al 1S 0.00134 0.00261 0.00012 -0.00011 0.00000 115 2S -0.00791 -0.01376 -0.00021 0.00044 0.00000 116 2PX -0.00571 -0.01042 -0.00001 0.00019 0.00000 117 2PY 0.00491 0.01286 0.00012 -0.00042 0.00000 118 2PZ 0.00003 0.00003 0.00000 0.00000 -0.00015 119 3S 0.01456 0.02798 0.00023 -0.00105 0.00000 120 3PX 0.01371 0.02518 -0.00009 -0.00044 0.00000 121 3PY -0.01177 -0.02239 -0.00022 0.00084 0.00000 122 3PZ -0.00006 -0.00010 0.00000 0.00000 0.00023 123 4S 0.02518 0.02854 -0.00051 0.00049 0.00000 124 4PX 0.00379 0.00420 -0.00011 -0.00002 0.00000 125 4PY -0.01954 -0.02190 0.00036 -0.00029 0.00000 126 4PZ -0.00004 -0.00005 0.00000 0.00000 0.00008 127 5XX 0.00186 0.00052 -0.00009 0.00002 0.00000 128 5YY -0.00366 -0.00323 0.00009 0.00004 0.00000 129 5ZZ -0.00180 -0.00357 -0.00004 0.00015 0.00000 130 5XY -0.00446 -0.00907 -0.00003 0.00025 0.00000 131 5XZ -0.00002 -0.00004 0.00000 0.00000 0.00010 132 5YZ 0.00000 0.00002 0.00000 0.00000 -0.00010 6 7 8 9 10 6 2 H 1S 0.20822 7 2S 0.11885 0.07939 8 3PX -0.01158 -0.00498 0.00090 9 3PY -0.00137 -0.00059 0.00003 0.00062 10 3PZ -0.00003 -0.00001 0.00000 0.00000 0.00057 11 3 H 1S -0.00283 -0.00409 0.00062 -0.00141 0.00000 12 2S -0.01137 -0.00993 0.00121 -0.00248 0.00000 13 3PX -0.00025 -0.00026 -0.00001 0.00002 0.00000 14 3PY -0.00018 0.00008 0.00004 -0.00009 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 16 4 H 1S -0.00702 -0.00655 -0.00058 0.00063 0.00000 17 2S -0.00654 -0.00670 -0.00054 0.00093 0.00000 18 3PX 0.00086 0.00105 -0.00001 -0.00003 0.00000 19 3PY 0.00001 0.00025 0.00002 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 21 5 H 1S 0.00141 0.00580 -0.00018 -0.00002 0.00000 22 2S 0.00686 0.01186 -0.00023 -0.00003 0.00000 23 3PX 0.00024 0.00015 -0.00002 0.00000 0.00000 24 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 26 6 H 1S -0.00701 -0.00655 -0.00042 -0.00075 0.00000 27 2S -0.00655 -0.00671 -0.00031 -0.00103 0.00000 28 3PX 0.00084 0.00108 -0.00001 0.00003 0.00000 29 3PY 0.00019 0.00000 -0.00002 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 31 7 N 1S -0.00525 -0.00504 -0.00009 -0.00030 0.00000 32 2S 0.01054 0.01054 0.00031 0.00070 0.00000 33 2PX 0.01560 0.02620 0.00058 0.00139 0.00000 34 2PY 0.00830 0.00336 0.00077 0.00094 0.00000 35 2PZ 0.00000 -0.00004 0.00000 0.00000 -0.00143 36 3S 0.02443 0.01880 -0.00038 0.00076 0.00000 37 3PX 0.01030 0.01486 0.00008 0.00044 0.00000 38 3PY 0.01101 0.00591 0.00011 0.00054 -0.00001 39 3PZ -0.00001 -0.00004 0.00001 0.00000 -0.00170 40 4XX -0.00164 -0.00135 0.00005 -0.00010 0.00000 41 4YY -0.00106 -0.00087 0.00003 -0.00002 0.00000 42 4ZZ -0.00026 -0.00005 0.00003 0.00002 0.00000 43 4XY -0.00128 -0.00124 -0.00002 -0.00014 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 45 4YZ 0.00001 0.00000 0.00000 0.00000 0.00002 46 8 N 1S -0.05182 -0.00180 0.00760 0.00090 0.00002 47 2S 0.10708 0.00203 -0.01486 -0.00176 -0.00004 48 2PX 0.27691 0.18898 -0.01049 -0.00342 -0.00006 49 2PY 0.03282 0.02240 -0.00342 0.01799 -0.00001 50 2PZ 0.00058 0.00035 -0.00007 -0.00001 0.01780 51 3S 0.08371 -0.01663 -0.01441 -0.00171 -0.00005 52 3PX 0.13900 0.09734 -0.00484 -0.00181 -0.00004 53 3PY 0.01648 0.01154 -0.00181 0.01023 0.00000 54 3PZ 0.00036 0.00024 -0.00005 -0.00001 0.01508 55 4XX 0.00788 0.00563 -0.00028 -0.00003 0.00000 56 4YY -0.00341 -0.00299 0.00005 0.00001 0.00000 57 4ZZ -0.00732 -0.00274 0.00062 0.00007 0.00000 58 4XY 0.00157 0.00120 -0.00004 -0.00001 0.00000 59 4XZ 0.00007 0.00004 0.00000 0.00000 0.00001 60 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 61 9 N 1S -0.00526 -0.00505 -0.00015 0.00027 0.00000 62 2S 0.01054 0.01054 0.00047 -0.00061 0.00000 63 2PX 0.01712 0.02626 0.00109 -0.00136 0.00000 64 2PY -0.00442 0.00286 -0.00073 0.00043 0.00000 65 2PZ 0.00000 -0.00004 0.00000 0.00000 -0.00143 66 3S 0.02447 0.01882 -0.00020 -0.00083 0.00000 67 3PX 0.01261 0.01585 0.00023 -0.00052 0.00000 68 3PY -0.00829 -0.00227 -0.00018 0.00039 0.00001 69 3PZ -0.00001 -0.00004 0.00001 0.00000 -0.00170 70 4XX -0.00211 -0.00181 0.00001 0.00015 0.00000 71 4YY -0.00059 -0.00041 0.00004 -0.00002 0.00000 72 4ZZ -0.00026 -0.00005 0.00003 -0.00002 0.00000 73 4XY 0.00099 0.00097 0.00005 -0.00010 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S -0.00328 -0.00429 -0.00009 -0.00083 0.00000 77 2S 0.01644 0.01886 -0.00005 0.00338 -0.00001 78 2PX -0.00002 0.01234 0.00005 0.00170 0.00000 79 2PY 0.01456 0.02125 0.00054 0.00302 -0.00001 80 2PZ -0.00003 -0.00001 0.00000 0.00000 -0.00160 81 3S -0.04304 -0.03768 0.00156 -0.00696 0.00001 82 3PX -0.00211 -0.01442 -0.00085 -0.00409 0.00000 83 3PY -0.04014 -0.04026 0.00020 -0.00655 0.00002 84 3PZ 0.00008 0.00005 -0.00001 0.00001 0.00425 85 4S -0.01219 -0.00550 0.00102 -0.00119 0.00001 86 4PX 0.01343 0.00772 -0.00040 -0.00038 -0.00001 87 4PY -0.00539 -0.00110 0.00063 -0.00114 0.00001 88 4PZ 0.00004 0.00002 -0.00001 0.00000 0.00271 89 5XX 0.01807 0.01732 -0.00013 0.00106 0.00000 90 5YY -0.01420 -0.01540 -0.00015 -0.00060 0.00000 91 5ZZ 0.00377 0.00431 -0.00001 0.00101 0.00000 92 5XY 0.00840 0.00360 -0.00068 -0.00196 0.00000 93 5XZ 0.00002 0.00002 0.00000 0.00000 0.00073 94 5YZ 0.00005 0.00004 0.00000 0.00000 0.00154 95 11 Al 1S 0.00021 -0.00098 -0.00003 0.00000 0.00000 96 2S -0.00230 0.00253 0.00000 0.00000 0.00000 97 2PX -0.00126 0.00032 -0.00008 0.00000 0.00000 98 2PY -0.00015 0.00004 0.00000 -0.00004 0.00000 99 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00041 100 3S -0.00314 -0.00870 0.00048 0.00006 0.00000 101 3PX -0.00116 -0.00594 0.00073 0.00007 0.00000 102 3PY -0.00014 -0.00070 0.00007 0.00012 0.00000 103 3PZ 0.00002 0.00002 0.00000 0.00000 -0.00083 104 4S 0.01418 0.00582 -0.00083 -0.00010 -0.00001 105 4PX 0.01255 0.00577 -0.00044 -0.00009 -0.00001 106 4PY 0.00149 0.00069 -0.00009 0.00031 0.00000 107 4PZ -0.00001 -0.00001 0.00000 0.00000 -0.00148 108 5XX -0.00177 0.00174 0.00019 0.00007 0.00000 109 5YY -0.00287 -0.00449 -0.00004 -0.00005 0.00000 110 5ZZ -0.00060 0.00065 -0.00004 0.00000 0.00000 111 5XY 0.00015 0.00086 0.00006 -0.00023 0.00000 112 5XZ 0.00001 0.00000 0.00000 0.00000 0.00001 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S -0.00328 -0.00429 -0.00028 0.00079 0.00000 115 2S 0.01644 0.01885 0.00074 -0.00330 -0.00001 116 2PX 0.00338 0.01696 0.00072 -0.00225 0.00000 117 2PY -0.01416 -0.01778 -0.00109 0.00234 0.00000 118 2PZ -0.00003 -0.00001 0.00000 0.00000 -0.00160 119 3S -0.04302 -0.03766 -0.00011 0.00714 0.00001 120 3PX -0.01142 -0.02341 -0.00204 0.00517 0.00000 121 3PY 0.03855 0.03579 0.00088 -0.00535 -0.00002 122 3PZ 0.00008 0.00005 -0.00001 -0.00001 0.00425 123 4S -0.01225 -0.00555 0.00071 0.00139 0.00001 124 4PX 0.01181 0.00726 -0.00039 0.00056 -0.00001 125 4PY 0.00842 0.00291 -0.00045 -0.00115 -0.00001 126 4PZ 0.00004 0.00002 -0.00001 0.00000 0.00271 127 5XX 0.01961 0.01694 -0.00034 -0.00029 0.00000 128 5YY -0.01575 -0.01503 0.00018 -0.00023 0.00000 129 5ZZ 0.00377 0.00431 0.00023 -0.00099 0.00000 130 5XY 0.00098 0.00537 0.00111 -0.00198 0.00000 131 5XZ 0.00003 0.00003 0.00000 0.00000 0.00107 132 5YZ -0.00004 -0.00003 0.00000 0.00000 -0.00133 11 12 13 14 15 11 3 H 1S 0.20396 12 2S 0.21960 0.24090 13 3PX -0.00287 -0.00288 0.00006 14 3PY -0.00668 -0.00672 0.00012 0.00028 15 3PZ -0.00002 -0.00002 0.00000 0.00000 0.00001 16 4 H 1S -0.00283 -0.01136 0.00004 -0.00031 0.00000 17 2S -0.00409 -0.00992 0.00023 -0.00013 0.00000 18 3PX -0.00145 -0.00264 -0.00008 -0.00005 0.00000 19 3PY -0.00052 -0.00083 -0.00003 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 21 5 H 1S -0.00678 -0.00955 -0.00023 -0.00012 0.00000 22 2S -0.00956 -0.01450 -0.00040 -0.00019 0.00000 23 3PX 0.00018 0.00030 0.00001 0.00000 0.00000 24 3PY 0.00019 0.00033 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00140 0.00686 -0.00010 -0.00022 0.00000 27 2S 0.00580 0.01186 -0.00006 -0.00014 0.00000 28 3PX 0.00007 0.00009 0.00000 -0.00001 0.00000 29 3PY 0.00017 0.00021 -0.00001 -0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 7 N 1S 0.00078 0.00273 -0.00001 -0.00003 0.00000 32 2S -0.00074 -0.00497 0.00000 0.00000 0.00000 33 2PX -0.00100 -0.00504 0.00007 0.00017 0.00000 34 2PY -0.00234 -0.01172 0.00016 0.00038 0.00000 35 2PZ 0.00003 0.00008 0.00000 0.00000 -0.00038 36 3S -0.00840 -0.01487 0.00012 0.00029 0.00000 37 3PX -0.00023 -0.00246 0.00001 0.00009 0.00000 38 3PY -0.00055 -0.00573 0.00009 0.00017 0.00000 39 3PZ 0.00004 0.00009 0.00000 0.00000 -0.00040 40 4XX 0.00012 0.00021 0.00000 0.00001 0.00000 41 4YY 0.00027 0.00085 0.00001 0.00001 0.00000 42 4ZZ 0.00029 0.00022 0.00000 -0.00001 0.00000 43 4XY 0.00009 0.00039 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 8 N 1S 0.00786 0.01002 -0.00021 0.00020 0.00000 47 2S -0.02002 -0.02478 0.00058 -0.00035 0.00000 48 2PX 0.01058 0.00367 -0.00073 0.00028 0.00000 49 2PY -0.04378 -0.07861 0.00060 -0.00283 -0.00001 50 2PZ -0.00007 -0.00021 0.00000 -0.00001 0.00132 51 3S -0.02135 -0.02560 0.00065 -0.00041 0.00000 52 3PX 0.00051 -0.00266 -0.00028 0.00044 0.00000 53 3PY -0.02759 -0.04783 0.00031 -0.00157 0.00000 54 3PZ -0.00007 -0.00018 0.00000 -0.00001 0.00108 55 4XX -0.00187 -0.00244 -0.00001 0.00006 0.00000 56 4YY 0.00335 0.00365 -0.00004 -0.00013 0.00000 57 4ZZ -0.00022 0.00010 0.00001 0.00005 0.00000 58 4XY -0.00072 -0.00069 0.00004 0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 9 N 1S 0.00786 0.01002 0.00029 -0.00002 0.00000 62 2S -0.02002 -0.02480 -0.00066 0.00018 0.00000 63 2PX -0.03904 -0.05955 -0.00227 -0.00086 0.00000 64 2PY -0.02248 -0.05145 -0.00118 -0.00129 -0.00001 65 2PZ -0.00007 -0.00021 -0.00001 -0.00001 0.00132 66 3S -0.02135 -0.02562 -0.00074 0.00019 0.00000 67 3PX -0.02036 -0.03286 -0.00134 -0.00069 0.00000 68 3PY -0.01864 -0.03485 -0.00056 -0.00052 0.00000 69 3PZ -0.00007 -0.00018 0.00000 0.00000 0.00108 70 4XX 0.00149 0.00135 -0.00003 -0.00011 0.00000 71 4YY -0.00002 -0.00015 0.00001 0.00002 0.00000 72 4ZZ -0.00022 0.00010 0.00003 0.00004 0.00000 73 4XY 0.00297 0.00348 -0.00007 -0.00008 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00134 0.00261 0.00009 0.00013 0.00000 77 2S -0.00791 -0.01375 -0.00010 -0.00048 0.00000 78 2PX -0.00441 -0.00712 0.00004 -0.00008 0.00000 79 2PY -0.00611 -0.01494 -0.00001 -0.00047 0.00000 80 2PZ 0.00003 0.00003 0.00000 0.00000 -0.00015 81 3S 0.01456 0.02797 -0.00002 0.00108 0.00000 82 3PX 0.01058 0.01925 -0.00019 0.00019 0.00000 83 3PY 0.01465 0.02765 -0.00003 0.00094 0.00000 84 3PZ -0.00006 -0.00010 0.00000 0.00000 0.00023 85 4S 0.02519 0.02854 -0.00039 -0.00059 0.00000 86 4PX -0.00088 -0.00103 -0.00004 0.00008 0.00000 87 4PY 0.01989 0.02228 -0.00030 -0.00036 0.00000 88 4PZ -0.00004 -0.00005 0.00000 0.00000 0.00008 89 5XX -0.00020 -0.00326 -0.00006 -0.00014 0.00000 90 5YY -0.00160 0.00055 0.00008 0.00008 0.00000 91 5ZZ -0.00180 -0.00356 0.00000 -0.00016 0.00000 92 5XY 0.00542 0.00906 -0.00007 0.00022 0.00000 93 5XZ -0.00002 -0.00003 0.00000 0.00000 0.00007 94 5YZ -0.00001 -0.00002 0.00000 0.00000 0.00013 95 11 Al 1S 0.00134 0.00261 0.00004 0.00016 0.00000 96 2S -0.00791 -0.01375 -0.00028 -0.00040 0.00000 97 2PX -0.00140 -0.00593 -0.00018 -0.00022 0.00000 98 2PY -0.00741 -0.01545 -0.00029 -0.00024 0.00000 99 2PZ 0.00003 0.00003 0.00000 0.00000 -0.00015 100 3S 0.01457 0.02797 0.00079 0.00073 0.00000 101 3PX 0.00334 0.00680 0.00032 0.00046 0.00000 102 3PY 0.01776 0.03299 0.00067 0.00043 0.00000 103 3PZ -0.00006 -0.00010 0.00000 0.00000 0.00023 104 4S 0.02518 0.02853 -0.00017 -0.00069 0.00000 105 4PX 0.01502 0.01686 -0.00010 -0.00036 0.00000 106 4PY 0.01305 0.01459 0.00003 -0.00030 0.00000 107 4PZ -0.00004 -0.00005 0.00000 0.00000 0.00008 108 5XX -0.00562 -0.00909 -0.00021 -0.00009 0.00000 109 5YY 0.00383 0.00638 0.00015 0.00006 0.00000 110 5ZZ -0.00180 -0.00357 -0.00011 -0.00011 0.00000 111 5XY -0.00053 0.00266 0.00005 0.00015 0.00000 112 5XZ 0.00001 0.00001 0.00000 0.00000 0.00004 113 5YZ -0.00002 -0.00004 0.00000 0.00000 0.00014 114 12 Al 1S 0.01590 0.01910 -0.00013 -0.00029 0.00000 115 2S -0.08179 -0.08381 0.00144 0.00334 0.00001 116 2PX -0.03141 -0.04047 -0.00107 0.00010 0.00000 117 2PY -0.07315 -0.09423 0.00010 -0.00089 0.00000 118 2PZ -0.00017 -0.00020 0.00000 0.00000 -0.00058 119 3S 0.17602 0.16121 -0.00428 -0.00997 -0.00002 120 3PX 0.07345 0.08024 0.00045 -0.00267 -0.00001 121 3PY 0.17103 0.18684 -0.00267 -0.00462 -0.00001 122 3PZ 0.00040 0.00039 -0.00001 -0.00001 0.00067 123 4S 0.03374 0.03213 -0.00076 -0.00176 0.00000 124 4PX 0.02524 0.02715 -0.00022 -0.00081 0.00000 125 4PY 0.05882 0.06326 -0.00082 -0.00177 -0.00001 126 4PZ 0.00009 0.00006 0.00000 -0.00001 0.00045 127 5XX -0.02993 -0.03431 0.00011 0.00091 0.00000 128 5YY 0.02456 0.03048 0.00010 -0.00043 0.00000 129 5ZZ -0.01178 -0.00877 0.00042 0.00097 0.00000 130 5XY 0.03313 0.03938 -0.00056 -0.00057 0.00000 131 5XZ 0.00005 0.00006 0.00000 0.00000 -0.00005 132 5YZ 0.00013 0.00015 0.00000 0.00000 -0.00012 16 17 18 19 20 16 4 H 1S 0.20824 17 2S 0.11890 0.07946 18 3PX 0.00698 0.00300 0.00072 19 3PY -0.00935 -0.00402 -0.00014 0.00080 20 3PZ -0.00003 -0.00001 0.00000 0.00000 0.00057 21 5 H 1S -0.00283 -0.00409 0.00091 0.00124 0.00000 22 2S -0.01135 -0.00992 0.00154 0.00229 0.00000 23 3PX 0.00029 0.00006 -0.00004 -0.00006 0.00000 24 3PY -0.00012 -0.00026 -0.00004 -0.00005 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 26 6 H 1S -0.00702 -0.00655 -0.00026 -0.00082 0.00000 27 2S -0.00655 -0.00670 -0.00054 -0.00094 0.00000 28 3PX -0.00044 -0.00074 -0.00002 -0.00003 0.00000 29 3PY 0.00074 0.00079 0.00002 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 31 7 N 1S -0.00525 -0.00504 -0.00016 -0.00027 0.00000 32 2S 0.01055 0.01054 0.00029 0.00071 0.00000 33 2PX -0.00473 -0.01561 -0.00031 -0.00007 0.00000 34 2PY 0.01703 0.02130 0.00055 0.00183 0.00000 35 2PZ 0.00000 -0.00004 0.00000 0.00000 -0.00143 36 3S 0.02443 0.01878 0.00081 0.00025 0.00000 37 3PX 0.00089 -0.00595 0.00005 0.00008 0.00000 38 3PY 0.01504 0.01483 0.00041 0.00057 0.00000 39 3PZ -0.00001 -0.00004 0.00000 0.00000 -0.00170 40 4XX -0.00023 -0.00003 0.00001 0.00009 0.00000 41 4YY -0.00247 -0.00219 -0.00015 -0.00011 0.00000 42 4ZZ -0.00026 -0.00005 0.00000 0.00004 0.00000 43 4XY 0.00027 0.00022 0.00004 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 46 8 N 1S -0.00525 -0.00504 0.00030 0.00007 0.00000 47 2S 0.01055 0.01054 -0.00077 -0.00008 0.00000 48 2PX -0.01499 -0.01599 0.00179 -0.00007 0.00000 49 2PY 0.00937 0.02100 -0.00069 -0.00027 0.00000 50 2PZ 0.00000 -0.00004 0.00000 0.00000 -0.00143 51 3S 0.02443 0.01879 -0.00047 -0.00071 0.00000 52 3PX -0.01467 -0.01253 0.00066 0.00023 0.00001 53 3PY 0.00343 0.00992 -0.00010 -0.00004 0.00000 54 3PZ -0.00001 -0.00004 0.00000 0.00000 -0.00170 55 4XX -0.00216 -0.00191 0.00012 0.00009 0.00000 56 4YY -0.00053 -0.00030 -0.00005 0.00004 0.00000 57 4ZZ -0.00026 -0.00005 -0.00004 0.00001 0.00000 58 4XY 0.00093 0.00086 -0.00009 -0.00006 0.00000 59 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00006 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 61 9 N 1S -0.05182 -0.00178 -0.00458 0.00613 0.00002 62 2S 0.10705 0.00198 0.00895 -0.01199 -0.00004 63 2PX -0.16688 -0.11394 0.00790 0.01405 0.00004 64 2PY 0.22344 0.15255 0.01405 -0.00041 -0.00005 65 2PZ 0.00058 0.00036 0.00004 -0.00005 0.01780 66 3S 0.08369 -0.01668 0.00868 -0.01162 -0.00005 67 3PX -0.08374 -0.05866 0.00489 0.00743 0.00002 68 3PY 0.11212 0.07854 0.00743 0.00049 -0.00003 69 3PZ 0.00037 0.00024 0.00003 -0.00004 0.01508 70 4XX 0.00059 0.00006 0.00004 -0.00005 0.00000 71 4YY 0.00388 0.00257 0.00010 -0.00013 0.00000 72 4ZZ -0.00732 -0.00275 -0.00037 0.00050 0.00000 73 4XY -0.00643 -0.00491 -0.00011 0.00015 0.00000 74 4XZ -0.00004 -0.00003 0.00000 0.00000 0.00000 75 4YZ 0.00005 0.00004 0.00000 0.00000 0.00001 76 10 Al 1S 0.00021 -0.00098 0.00002 -0.00002 0.00000 77 2S -0.00230 0.00253 0.00000 0.00000 0.00000 78 2PX 0.00076 -0.00019 -0.00006 0.00002 0.00000 79 2PY -0.00102 0.00026 0.00002 -0.00006 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00041 81 3S -0.00313 -0.00870 -0.00029 0.00039 0.00000 82 3PX 0.00070 0.00359 0.00034 -0.00030 0.00000 83 3PY -0.00093 -0.00479 -0.00030 0.00051 0.00000 84 3PZ 0.00002 0.00002 0.00000 0.00000 -0.00083 85 4S 0.01417 0.00583 0.00050 -0.00067 -0.00001 86 4PX -0.00756 -0.00348 0.00005 0.00037 0.00001 87 4PY 0.01013 0.00467 0.00037 -0.00018 -0.00001 88 4PZ -0.00001 -0.00001 0.00000 0.00000 -0.00148 89 5XX -0.00248 -0.00228 0.00014 0.00015 0.00000 90 5YY -0.00216 -0.00046 -0.00023 -0.00003 0.00000 91 5ZZ -0.00060 0.00065 0.00003 -0.00003 0.00000 92 5XY -0.00062 -0.00354 0.00003 -0.00015 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001 95 11 Al 1S -0.00328 -0.00429 -0.00054 -0.00064 0.00000 96 2S 0.01644 0.01887 0.00249 0.00229 -0.00001 97 2PX 0.01058 0.00693 0.00049 0.00096 0.00000 98 2PY 0.01001 0.02359 0.00212 0.00258 0.00000 99 2PZ -0.00003 -0.00001 0.00000 0.00000 -0.00160 100 3S -0.04305 -0.03771 -0.00613 -0.00366 0.00001 101 3PX -0.02767 -0.01930 -0.00191 -0.00080 0.00002 102 3PY -0.02919 -0.03820 -0.00509 -0.00549 0.00001 103 3PZ 0.00008 0.00005 0.00001 0.00000 0.00425 104 4S -0.01220 -0.00551 -0.00156 -0.00008 0.00001 105 4PX -0.01315 -0.00611 -0.00092 0.00015 0.00001 106 4PY 0.00603 0.00485 -0.00087 -0.00063 0.00000 107 4PZ 0.00004 0.00002 0.00001 0.00000 0.00271 108 5XX -0.00618 -0.00301 0.00106 0.00162 0.00000 109 5YY 0.01003 0.00492 -0.00053 -0.00151 0.00000 110 5ZZ 0.00377 0.00431 0.00074 0.00069 0.00000 111 5XY -0.01818 -0.01869 -0.00074 -0.00076 0.00000 112 5XZ 0.00002 0.00001 0.00000 0.00000 0.00061 113 5YZ 0.00004 0.00005 0.00001 0.00000 0.00159 114 12 Al 1S -0.00328 -0.00429 0.00076 0.00034 0.00000 115 2S 0.01644 0.01887 -0.00290 -0.00174 -0.00001 116 2PX -0.01260 -0.02458 0.00324 0.00130 0.00001 117 2PY -0.00730 0.00005 0.00014 -0.00018 0.00000 118 2PZ -0.00003 -0.00001 0.00000 0.00000 -0.00160 119 3S -0.04304 -0.03771 0.00525 0.00484 0.00001 120 3PX 0.03584 0.04210 -0.00680 -0.00364 -0.00001 121 3PY 0.01826 0.00768 0.00065 -0.00059 -0.00001 122 3PZ 0.00008 0.00005 0.00000 -0.00001 0.00426 123 4S -0.01224 -0.00554 0.00052 0.00148 0.00001 124 4PX -0.00204 -0.00290 -0.00085 -0.00089 0.00000 125 4PY 0.01435 0.00725 0.00013 -0.00070 -0.00001 126 4PZ 0.00004 0.00002 0.00000 -0.00001 0.00271 127 5XX 0.00016 -0.00452 0.00176 0.00026 0.00000 128 5YY 0.00370 0.00644 -0.00202 -0.00073 0.00000 129 5ZZ 0.00377 0.00432 -0.00087 -0.00051 0.00000 130 5XY -0.02035 -0.01817 -0.00029 0.00021 0.00001 131 5XZ -0.00005 -0.00005 0.00000 0.00001 -0.00170 132 5YZ -0.00001 0.00000 0.00000 0.00000 -0.00014 21 22 23 24 25 21 5 H 1S 0.20397 22 2S 0.21959 0.24088 23 3PX 0.00722 0.00726 0.00033 24 3PY 0.00086 0.00086 0.00004 0.00002 25 3PZ -0.00002 -0.00002 0.00000 0.00000 0.00001 26 6 H 1S -0.00284 -0.01137 0.00025 0.00019 0.00000 27 2S -0.00410 -0.00993 0.00000 0.00027 0.00000 28 3PX 0.00117 0.00204 -0.00007 0.00004 0.00000 29 3PY -0.00100 -0.00187 0.00005 -0.00003 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 31 7 N 1S 0.00786 0.01002 -0.00013 0.00026 0.00000 32 2S -0.02002 -0.02479 0.00017 -0.00066 0.00000 33 2PX 0.03898 0.07435 -0.00242 0.00110 0.00001 34 2PY -0.02256 -0.02584 0.00078 -0.00114 0.00000 35 2PZ -0.00007 -0.00021 0.00001 0.00000 0.00132 36 3S -0.02135 -0.02562 0.00021 -0.00074 0.00000 37 3PX 0.02631 0.04662 -0.00127 0.00060 0.00000 38 3PY -0.00831 -0.01103 0.00073 -0.00059 0.00000 39 3PZ -0.00007 -0.00019 0.00001 0.00000 0.00108 40 4XX 0.00259 0.00283 0.00009 0.00000 0.00000 41 4YY -0.00111 -0.00163 -0.00001 0.00003 0.00000 42 4ZZ -0.00022 0.00011 -0.00005 0.00000 0.00000 43 4XY -0.00224 -0.00249 -0.00011 -0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 8 N 1S 0.00079 0.00273 0.00003 0.00000 0.00000 47 2S -0.00074 -0.00497 0.00000 0.00000 0.00000 48 2PX 0.00253 0.01266 0.00045 0.00005 0.00000 49 2PY 0.00030 0.00151 0.00005 0.00001 0.00000 50 2PZ 0.00003 0.00008 0.00000 0.00000 -0.00038 51 3S -0.00842 -0.01487 -0.00031 -0.00004 0.00000 52 3PX 0.00060 0.00619 0.00021 0.00003 0.00000 53 3PY 0.00007 0.00074 0.00003 -0.00003 0.00000 54 3PZ 0.00004 0.00009 0.00000 0.00000 -0.00040 55 4XX 0.00030 0.00098 -0.00001 0.00000 0.00000 56 4YY 0.00009 0.00007 -0.00001 0.00000 0.00000 57 4ZZ 0.00029 0.00022 0.00001 0.00000 0.00000 58 4XY 0.00003 0.00013 0.00000 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.00786 0.01003 -0.00006 -0.00028 0.00000 62 2S -0.02003 -0.02480 0.00001 0.00068 0.00000 63 2PX 0.03262 0.06623 -0.00192 -0.00129 0.00001 64 2PY 0.03105 0.04252 -0.00096 -0.00164 0.00000 65 2PZ -0.00007 -0.00021 0.00001 0.00000 0.00132 66 3S -0.02135 -0.02562 0.00003 0.00077 0.00000 67 3PX 0.02364 0.04274 -0.00092 -0.00068 0.00000 68 3PY 0.01423 0.02163 -0.00081 -0.00093 0.00000 69 3PZ -0.00007 -0.00018 0.00001 0.00000 0.00108 70 4XX 0.00150 0.00161 0.00004 0.00001 0.00000 71 4YY -0.00003 -0.00041 0.00005 -0.00002 0.00000 72 4ZZ -0.00022 0.00010 -0.00005 -0.00002 0.00000 73 4XY 0.00297 0.00339 0.00012 0.00003 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 10 Al 1S 0.00134 0.00261 -0.00015 -0.00005 0.00000 77 2S -0.00791 -0.01376 0.00049 -0.00004 0.00000 78 2PX 0.00711 0.01635 -0.00045 0.00014 0.00000 79 2PY 0.00249 0.00259 0.00006 0.00002 0.00000 80 2PZ 0.00003 0.00004 0.00000 0.00000 -0.00015 81 3S 0.01457 0.02797 -0.00103 0.00032 0.00000 82 3PX -0.01705 -0.03199 0.00089 -0.00034 0.00000 83 3PY -0.00598 -0.01061 -0.00013 -0.00014 0.00000 84 3PZ -0.00006 -0.00010 0.00000 0.00000 0.00023 85 4S 0.02518 0.02854 0.00068 0.00020 0.00000 86 4PX -0.01882 -0.02107 -0.00039 -0.00020 0.00000 87 4PY 0.00649 0.00731 0.00019 0.00000 0.00000 88 4PZ -0.00004 -0.00005 0.00000 0.00000 0.00008 89 5XX 0.00107 0.00451 -0.00016 0.00002 0.00000 90 5YY -0.00287 -0.00722 0.00022 -0.00005 0.00000 91 5ZZ -0.00180 -0.00357 0.00015 -0.00004 0.00000 92 5XY 0.00499 0.00641 -0.00008 0.00013 0.00000 93 5XZ 0.00001 0.00003 0.00000 0.00000 -0.00014 94 5YZ 0.00002 0.00003 0.00000 0.00000 -0.00003 95 11 Al 1S 0.01590 0.01910 0.00032 0.00004 0.00000 96 2S -0.08179 -0.08379 -0.00361 -0.00043 0.00001 97 2PX 0.07906 0.10185 -0.00085 0.00003 0.00000 98 2PY 0.00937 0.01208 0.00003 -0.00111 0.00000 99 2PZ -0.00017 -0.00021 0.00000 0.00000 -0.00058 100 3S 0.17602 0.16116 0.01077 0.00128 -0.00002 101 3PX -0.18485 -0.20194 -0.00567 -0.00086 0.00002 102 3PY -0.02192 -0.02394 -0.00086 0.00149 0.00000 103 3PZ 0.00040 0.00040 0.00002 0.00000 0.00067 104 4S 0.03378 0.03216 0.00190 0.00023 0.00000 105 4PX -0.06355 -0.06834 -0.00208 -0.00026 0.00001 106 4PY -0.00753 -0.00810 -0.00026 0.00010 0.00000 107 4PZ 0.00009 0.00006 0.00001 0.00000 0.00045 108 5XX 0.03578 0.04382 0.00061 -0.00001 0.00000 109 5YY -0.04117 -0.04766 -0.00113 -0.00005 0.00000 110 5ZZ -0.01178 -0.00877 -0.00105 -0.00012 0.00000 111 5XY 0.01069 0.01270 0.00019 0.00043 0.00000 112 5XZ -0.00014 -0.00016 0.00000 0.00000 0.00013 113 5YZ -0.00002 -0.00002 0.00000 0.00000 0.00001 114 12 Al 1S 0.00134 0.00261 -0.00016 0.00001 0.00000 115 2S -0.00791 -0.01376 0.00047 0.00015 0.00000 116 2PX 0.00750 0.01649 -0.00038 -0.00024 0.00000 117 2PY -0.00076 0.00130 -0.00016 -0.00005 0.00000 118 2PZ 0.00003 0.00003 0.00000 0.00000 -0.00015 119 3S 0.01457 0.02797 -0.00092 -0.00056 0.00000 120 3PX -0.01798 -0.03356 0.00073 0.00055 0.00000 121 3PY 0.00183 0.00283 0.00034 0.00002 0.00000 122 3PZ -0.00006 -0.00010 0.00000 0.00000 0.00023 123 4S 0.02519 0.02855 0.00071 -0.00004 0.00000 124 4PX -0.01678 -0.01878 -0.00037 0.00011 0.00000 125 4PY -0.01071 -0.01203 -0.00027 -0.00002 0.00000 126 4PZ -0.00004 -0.00005 0.00000 0.00000 0.00008 127 5XX 0.00282 0.00639 -0.00015 -0.00011 0.00000 128 5YY -0.00461 -0.00910 0.00020 0.00015 0.00000 129 5ZZ -0.00181 -0.00357 0.00014 0.00008 0.00000 130 5XY -0.00341 -0.00263 -0.00005 0.00009 0.00000 131 5XZ 0.00001 0.00004 0.00000 0.00000 -0.00014 132 5YZ -0.00001 -0.00002 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20823 27 2S 0.11887 0.07942 28 3PX 0.00460 0.00198 0.00066 29 3PY 0.01071 0.00461 0.00010 0.00086 30 3PZ -0.00003 -0.00001 0.00000 0.00000 0.00057 31 7 N 1S -0.05182 -0.00179 -0.00302 -0.00703 0.00002 32 2S 0.10707 0.00201 0.00591 0.01375 -0.00004 33 2PX -0.11003 -0.07510 0.01384 -0.01062 0.00002 34 2PY -0.25623 -0.17489 -0.01062 -0.00633 0.00006 35 2PZ 0.00057 0.00035 0.00003 0.00006 0.01780 36 3S 0.08367 -0.01666 0.00572 0.01333 -0.00005 37 3PX -0.05524 -0.03869 0.00803 -0.00562 0.00002 38 3PY -0.12862 -0.09008 -0.00562 -0.00265 0.00004 39 3PZ 0.00036 0.00024 0.00002 0.00004 0.01508 40 4XX -0.00176 -0.00173 0.00000 0.00000 0.00000 41 4YY 0.00624 0.00437 0.00009 0.00021 0.00000 42 4ZZ -0.00732 -0.00274 -0.00024 -0.00057 0.00000 43 4XY 0.00486 0.00371 0.00006 0.00013 0.00000 44 4XZ -0.00003 -0.00002 0.00000 0.00000 0.00000 45 4YZ -0.00006 -0.00004 0.00000 0.00000 -0.00001 46 8 N 1S -0.00525 -0.00504 0.00031 0.00000 0.00000 47 2S 0.01055 0.01054 -0.00077 -0.00010 0.00000 48 2PX -0.01238 -0.01064 0.00150 0.00050 0.00000 49 2PY -0.01260 -0.02416 0.00112 0.00002 0.00000 50 2PZ 0.00000 -0.00004 0.00000 0.00000 -0.00143 51 3S 0.02442 0.01878 -0.00062 0.00058 0.00000 52 3PX -0.01346 -0.00987 0.00065 -0.00006 0.00001 53 3PY -0.00675 -0.01257 0.00027 -0.00003 0.00000 54 3PZ -0.00001 -0.00004 0.00000 -0.00001 -0.00170 55 4XX -0.00171 -0.00149 0.00008 -0.00005 0.00000 56 4YY -0.00099 -0.00073 0.00001 -0.00007 0.00000 57 4ZZ -0.00026 -0.00005 -0.00003 -0.00002 0.00000 58 4XY -0.00125 -0.00119 0.00014 -0.00003 0.00000 59 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00004 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 61 9 N 1S -0.00526 -0.00505 -0.00021 0.00022 0.00000 62 2S 0.01054 0.01054 0.00045 -0.00062 0.00000 63 2PX -0.00062 -0.01020 -0.00008 -0.00039 0.00000 64 2PY -0.01766 -0.02437 -0.00101 0.00160 0.00000 65 2PZ 0.00000 -0.00004 0.00000 0.00000 -0.00143 66 3S 0.02446 0.01881 0.00085 -0.00005 0.00000 67 3PX 0.00438 -0.00231 0.00019 -0.00017 0.00000 68 3PY -0.01444 -0.01583 -0.00050 0.00043 0.00000 69 3PZ -0.00001 -0.00004 0.00000 0.00000 -0.00170 70 4XX -0.00025 -0.00006 0.00003 -0.00008 0.00000 71 4YY -0.00245 -0.00216 -0.00018 0.00006 0.00000 72 4ZZ -0.00026 -0.00005 0.00001 -0.00004 0.00000 73 4XY 0.00035 0.00038 0.00002 -0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 76 10 Al 1S -0.00328 -0.00429 0.00082 -0.00015 0.00000 77 2S 0.01643 0.01887 -0.00323 0.00101 -0.00001 78 2PX -0.01395 -0.02388 0.00339 -0.00045 0.00001 79 2PY 0.00416 -0.00580 0.00071 -0.00032 0.00000 80 2PZ -0.00003 -0.00001 0.00000 0.00000 -0.00160 81 3S -0.04304 -0.03770 0.00623 -0.00348 0.00001 82 3PX 0.03908 0.04269 -0.00715 0.00206 -0.00002 83 3PY -0.00937 0.00239 -0.00222 -0.00025 0.00001 84 3PZ 0.00008 0.00005 -0.00001 0.00001 0.00425 85 4S -0.01221 -0.00552 0.00085 -0.00131 0.00001 86 4PX 0.00136 -0.00114 -0.00101 0.00081 0.00000 87 4PY -0.01441 -0.00771 -0.00020 -0.00053 0.00001 88 4PZ 0.00004 0.00002 0.00000 0.00001 0.00271 89 5XX -0.00763 -0.01106 0.00147 0.00006 0.00000 90 5YY 0.01151 0.01299 -0.00183 0.00034 0.00000 91 5ZZ 0.00377 0.00431 -0.00097 0.00029 0.00000 92 5XY 0.01719 0.01331 0.00124 0.00022 0.00000 93 5XZ -0.00005 -0.00005 0.00000 -0.00001 -0.00168 94 5YZ 0.00000 -0.00001 0.00000 0.00000 -0.00026 95 11 Al 1S -0.00328 -0.00429 -0.00068 0.00049 0.00000 96 2S 0.01643 0.01886 0.00295 -0.00165 -0.00001 97 2PX 0.01262 0.01224 0.00130 -0.00126 0.00000 98 2PY -0.00726 -0.02131 -0.00242 0.00176 0.00000 99 2PZ -0.00003 -0.00001 0.00000 0.00000 -0.00160 100 3S -0.04303 -0.03768 -0.00681 0.00213 0.00001 101 3PX -0.03372 -0.02768 -0.00344 0.00130 0.00002 102 3PY 0.02188 0.03261 0.00558 -0.00396 -0.00001 103 3PZ 0.00008 0.00005 0.00001 0.00000 0.00425 104 4S -0.01223 -0.00553 -0.00154 -0.00029 0.00001 105 4PX -0.01140 -0.00482 -0.00106 -0.00025 0.00001 106 4PY -0.00894 -0.00614 0.00076 -0.00048 0.00000 107 4PZ 0.00004 0.00002 0.00001 0.00001 0.00271 108 5XX -0.01245 -0.00993 0.00093 -0.00096 0.00000 109 5YY 0.01631 0.01185 -0.00039 0.00097 0.00000 110 5ZZ 0.00377 0.00431 0.00088 -0.00050 0.00000 111 5XY 0.01193 0.01456 0.00139 -0.00121 0.00000 112 5XZ 0.00003 0.00002 0.00000 0.00000 0.00097 113 5YZ -0.00004 -0.00004 -0.00001 0.00000 -0.00140 114 12 Al 1S 0.00021 -0.00098 0.00001 0.00003 0.00000 115 2S -0.00230 0.00253 0.00000 0.00000 0.00000 116 2PX 0.00050 -0.00013 -0.00005 -0.00001 0.00000 117 2PY 0.00117 -0.00030 -0.00001 -0.00007 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00041 119 3S -0.00314 -0.00870 -0.00019 -0.00044 0.00000 120 3PX 0.00047 0.00237 0.00021 0.00023 0.00000 121 3PY 0.00108 0.00550 0.00023 0.00064 0.00000 122 3PZ 0.00002 0.00002 0.00000 0.00000 -0.00083 123 4S 0.01417 0.00582 0.00033 0.00076 -0.00001 124 4PX -0.00499 -0.00230 0.00020 -0.00028 0.00000 125 4PY -0.01161 -0.00534 -0.00028 -0.00033 0.00001 126 4PZ -0.00001 -0.00001 0.00000 0.00000 -0.00148 127 5XX -0.00271 -0.00358 0.00014 -0.00005 0.00000 128 5YY -0.00194 0.00083 -0.00020 -0.00009 0.00000 129 5ZZ -0.00060 0.00065 0.00002 0.00004 0.00000 130 5XY 0.00047 0.00268 0.00011 -0.00016 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ -0.00001 0.00000 0.00000 0.00000 -0.00001 31 32 33 34 35 31 7 N 1S 2.06102 32 2S -0.11679 0.38482 33 2PX -0.00615 0.01194 0.53670 34 2PY -0.01433 0.02781 -0.03038 0.47900 35 2PZ 0.00009 -0.00025 0.00006 0.00015 0.55449 36 3S -0.18677 0.39946 0.03026 0.07041 -0.00058 37 3PX -0.00530 0.01104 0.30139 -0.02612 0.00014 38 3PY -0.01235 0.02571 -0.02612 0.25176 0.00033 39 3PZ 0.00012 -0.00032 0.00011 0.00025 0.46971 40 4XX -0.01783 0.00228 0.00199 0.00404 -0.00005 41 4YY -0.01587 -0.00097 -0.00422 -0.00922 -0.00003 42 4ZZ -0.01070 -0.01216 0.00221 0.00515 0.00010 43 4XY 0.00119 -0.00197 -0.00327 -0.00828 0.00001 44 4XZ 0.00000 0.00000 0.00008 0.00001 -0.00010 45 4YZ 0.00000 0.00000 0.00001 0.00010 -0.00024 46 8 N 1S -0.00231 0.00600 0.01032 0.00668 -0.00001 47 2S 0.00601 -0.01517 -0.02411 -0.01361 0.00002 48 2PX -0.00933 0.01989 0.02698 0.01499 0.00010 49 2PY -0.00800 0.01926 0.03107 0.01334 -0.00002 50 2PZ -0.00001 0.00002 0.00000 -0.00010 -0.04582 51 3S 0.00307 -0.00826 -0.03292 -0.02960 0.00007 52 3PX -0.00449 0.00969 0.01830 0.01803 0.00013 53 3PY -0.00148 0.00437 0.00722 0.00760 -0.00005 54 3PZ -0.00002 0.00003 0.00002 -0.00010 -0.05392 55 4XX -0.00074 0.00167 0.00345 0.00232 0.00001 56 4YY -0.00009 0.00016 0.00183 0.00123 -0.00001 57 4ZZ 0.00039 -0.00070 -0.00041 0.00021 -0.00001 58 4XY -0.00113 0.00247 0.00511 0.00138 0.00001 59 4XZ 0.00000 0.00001 0.00001 0.00001 -0.00133 60 4YZ 0.00000 0.00000 0.00001 -0.00001 -0.00227 61 9 N 1S -0.00231 0.00601 -0.00227 0.01209 -0.00001 62 2S 0.00600 -0.01517 0.00674 -0.02685 0.00002 63 2PX 0.00062 0.00027 -0.00319 0.00243 -0.00008 64 2PY -0.01228 0.02769 -0.01366 0.04351 0.00005 65 2PZ -0.00001 0.00002 -0.00007 -0.00007 -0.04583 66 3S 0.00308 -0.00830 0.00120 -0.04432 0.00007 67 3PX 0.00202 -0.00352 0.00006 -0.01012 -0.00012 68 3PY -0.00429 0.01006 0.00073 0.02588 0.00006 69 3PZ -0.00001 0.00003 -0.00008 -0.00006 -0.05393 70 4XX 0.00058 -0.00126 0.00165 -0.00093 -0.00001 71 4YY -0.00141 0.00309 -0.00272 0.00722 0.00001 72 4ZZ 0.00039 -0.00070 0.00044 -0.00015 -0.00001 73 4XY 0.00032 -0.00074 0.00006 -0.00087 -0.00001 74 4XZ 0.00000 0.00000 -0.00001 -0.00001 -0.00073 75 4YZ 0.00000 0.00001 -0.00001 0.00001 -0.00253 76 10 Al 1S -0.00377 0.00677 0.02176 0.00096 0.00002 77 2S 0.01887 -0.03541 -0.11177 -0.00409 -0.00012 78 2PX -0.02618 0.05451 0.11314 0.00552 0.00018 79 2PY -0.00087 0.00236 0.01458 -0.01622 -0.00006 80 2PZ -0.00005 0.00011 0.00014 -0.00007 -0.05931 81 3S -0.02877 0.05174 0.24243 0.00820 0.00017 82 3PX 0.04393 -0.09433 -0.24552 -0.01595 -0.00032 83 3PY 0.00268 -0.00468 -0.04153 0.03495 0.00015 84 3PZ 0.00009 -0.00021 -0.00029 0.00017 0.13186 85 4S 0.00659 -0.01583 0.04178 -0.00499 0.00013 86 4PX -0.00430 0.00917 -0.03433 0.01768 -0.00007 87 4PY -0.00045 0.00144 0.01104 0.02117 0.00017 88 4PZ 0.00003 -0.00008 -0.00003 0.00010 0.08439 89 5XX -0.01399 0.03100 0.04560 0.01065 0.00006 90 5YY 0.01350 -0.02884 -0.06205 -0.00933 -0.00007 91 5ZZ 0.00619 -0.01210 -0.03392 0.00009 -0.00009 92 5XY -0.00041 0.00135 0.01881 -0.03711 -0.00002 93 5XZ -0.00004 0.00009 0.00009 -0.00003 -0.05240 94 5YZ -0.00002 0.00004 0.00009 -0.00003 -0.00830 95 11 Al 1S -0.00377 0.00677 -0.01429 0.01645 0.00002 96 2S 0.01888 -0.03541 0.07400 -0.08387 -0.00012 97 2PX 0.01740 -0.03582 0.03508 -0.05955 -0.00017 98 2PY -0.01958 0.04116 -0.06860 0.06184 0.00009 99 2PZ -0.00005 0.00011 -0.00015 0.00005 -0.05931 100 3S -0.02876 0.05173 -0.16098 0.18141 0.00017 101 3PX -0.02831 0.06158 -0.06932 0.12581 0.00033 102 3PY 0.03370 -0.07163 0.15135 -0.14122 -0.00012 103 3PZ 0.00009 -0.00021 0.00032 -0.00009 0.13187 104 4S 0.00658 -0.01580 -0.03238 0.02691 0.00014 105 4PX 0.00263 -0.00526 -0.01949 0.02517 0.00017 106 4PY -0.00343 0.00764 0.03179 0.00633 0.00007 107 4PZ 0.00003 -0.00008 0.00009 0.00004 0.08440 108 5XX 0.00082 -0.00163 0.04217 0.00245 0.00001 109 5YY -0.00132 0.00380 -0.02987 -0.01343 -0.00001 110 5ZZ 0.00619 -0.01209 0.02343 -0.02453 -0.00009 111 5XY 0.01583 -0.03443 0.03232 -0.05355 -0.00008 112 5XZ 0.00002 -0.00003 0.00000 0.00000 0.03007 113 5YZ -0.00004 0.00009 -0.00012 0.00007 -0.04371 114 12 Al 1S 0.00015 -0.00059 -0.00020 -0.00046 -0.00001 115 2S -0.00115 0.00253 0.00186 0.00432 0.00006 116 2PX 0.00050 -0.00078 -0.00135 -0.00044 -0.00002 117 2PY 0.00117 -0.00182 -0.00044 -0.00218 -0.00004 118 2PZ 0.00000 -0.00001 0.00001 0.00003 0.01302 119 3S 0.00266 -0.00386 0.00104 0.00244 -0.00006 120 3PX -0.00098 0.00246 0.00435 -0.00201 0.00002 121 3PY -0.00230 0.00573 -0.00200 0.00055 0.00004 122 3PZ 0.00000 0.00000 -0.00004 -0.00008 -0.02654 123 4S -0.00238 0.00562 -0.00800 -0.01863 -0.00024 124 4PX -0.00010 0.00026 0.00988 0.00458 0.00008 125 4PY -0.00022 0.00060 0.00458 0.01857 0.00019 126 4PZ -0.00001 0.00003 -0.00003 -0.00006 -0.04645 127 5XX -0.00138 0.00282 0.00501 0.00366 0.00001 128 5YY 0.00047 -0.00114 -0.00160 0.00425 0.00004 129 5ZZ -0.00042 0.00075 0.00055 0.00127 0.00003 130 5XY 0.00113 -0.00241 0.00269 -0.00251 0.00002 131 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 132 5YZ 0.00000 0.00000 0.00000 0.00001 -0.00010 36 37 38 39 40 36 3S 0.42371 37 3PX 0.02104 0.17029 38 3PY 0.04894 -0.01917 0.13385 39 3PZ -0.00059 0.00015 0.00035 0.39881 40 4XX 0.00308 0.00124 0.00217 -0.00004 0.00039 41 4YY -0.00166 -0.00240 -0.00487 -0.00002 0.00001 42 4ZZ -0.01158 0.00096 0.00224 0.00009 0.00008 43 4XY -0.00288 -0.00161 -0.00454 0.00001 -0.00011 44 4XZ 0.00000 0.00004 0.00001 -0.00013 0.00000 45 4YZ 0.00001 0.00001 0.00005 -0.00029 0.00000 46 8 N 1S 0.00307 0.00270 0.00389 -0.00002 -0.00067 47 2S -0.00828 -0.00695 -0.00807 0.00003 0.00145 48 2PX 0.03775 0.01535 0.01894 0.00009 -0.00313 49 2PY 0.02315 0.00809 0.01056 -0.00004 -0.00363 50 2PZ 0.00007 0.00001 -0.00014 -0.05392 0.00000 51 3S -0.00338 -0.01118 -0.01689 0.00008 0.00165 52 3PX 0.01936 0.00971 0.01459 0.00012 -0.00161 53 3PY 0.00592 -0.00140 0.00580 -0.00006 -0.00216 54 3PZ 0.00008 0.00002 -0.00013 -0.05793 0.00000 55 4XX 0.00242 0.00181 0.00136 0.00001 -0.00008 56 4YY 0.00003 0.00111 0.00049 0.00000 0.00016 57 4ZZ -0.00122 -0.00044 -0.00005 -0.00001 -0.00002 58 4XY 0.00303 0.00289 0.00079 0.00001 0.00002 59 4XZ 0.00001 0.00000 0.00001 -0.00107 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00197 0.00000 61 9 N 1S 0.00307 0.00097 0.00463 -0.00002 0.00059 62 2S -0.00826 -0.00107 -0.01058 0.00003 -0.00132 63 2PX -0.00917 -0.00067 -0.00710 -0.00010 0.00120 64 2PY 0.04331 0.00373 0.02656 0.00004 0.00115 65 2PZ 0.00007 -0.00011 -0.00008 -0.05393 -0.00001 66 3S -0.00339 -0.00455 -0.01976 0.00008 -0.00165 67 3PX -0.00903 0.00106 -0.00961 -0.00013 0.00054 68 3PY 0.01813 0.00638 0.01446 0.00005 0.00070 69 3PZ 0.00008 -0.00011 -0.00008 -0.05794 -0.00001 70 4XX -0.00146 0.00089 -0.00061 0.00000 0.00003 71 4YY 0.00391 -0.00156 0.00400 0.00001 0.00008 72 4ZZ -0.00122 0.00026 -0.00035 -0.00001 0.00002 73 4XY -0.00122 -0.00016 -0.00050 0.00000 0.00002 74 4XZ 0.00000 0.00000 -0.00001 -0.00069 0.00000 75 4YZ 0.00001 0.00000 0.00000 -0.00214 0.00000 76 10 Al 1S 0.01119 0.01396 0.00008 0.00002 -0.00019 77 2S -0.04861 -0.06970 -0.00215 -0.00011 -0.00136 78 2PX 0.08721 0.07231 0.00236 0.00018 -0.00660 79 2PY 0.00090 0.00886 -0.01782 -0.00005 -0.00067 80 2PZ 0.00017 0.00011 -0.00004 -0.05238 0.00000 81 3S 0.06105 0.14326 0.00397 0.00015 0.00824 82 3PX -0.10680 -0.13525 -0.00359 -0.00027 0.00028 83 3PY -0.00474 -0.02038 0.01065 0.00015 0.00039 84 3PZ -0.00028 -0.00014 0.00015 0.10775 -0.00001 85 4S -0.01582 0.02500 -0.00209 0.00012 0.00127 86 4PX 0.00988 -0.01968 0.01123 -0.00006 0.00038 87 4PY 0.00339 0.00633 0.00966 0.00015 -0.00022 88 4PZ -0.00012 0.00000 0.00008 0.06996 -0.00001 89 5XX 0.03537 0.02474 0.00609 0.00005 -0.00035 90 5YY -0.03339 -0.03439 -0.00523 -0.00006 -0.00008 91 5ZZ -0.01360 -0.02011 0.00028 -0.00007 -0.00100 92 5XY -0.00043 0.01231 -0.02091 -0.00002 -0.00039 93 5XZ 0.00013 0.00004 -0.00004 -0.04481 0.00001 94 5YZ 0.00005 0.00005 -0.00003 -0.00843 0.00000 95 11 Al 1S 0.01119 -0.00955 0.01018 0.00002 -0.00014 96 2S -0.04861 0.04644 -0.05203 -0.00011 -0.00065 97 2PX -0.05941 0.01930 -0.04147 -0.00016 0.00166 98 2PY 0.06386 -0.04797 0.03518 0.00010 -0.00150 99 2PZ 0.00017 -0.00010 0.00005 -0.05238 0.00000 100 3S 0.06102 -0.09576 0.10661 0.00015 0.00373 101 3PX 0.07011 -0.04654 0.06385 0.00029 -0.00117 102 3PY -0.08069 0.08063 -0.07802 -0.00010 -0.00213 103 3PZ -0.00028 0.00020 0.00000 0.10775 -0.00001 104 4S -0.01579 -0.01874 0.01672 0.00012 0.00068 105 4PX -0.00433 -0.01302 0.01267 0.00015 -0.00067 106 4PY 0.00950 0.01756 0.00300 0.00006 -0.00007 107 4PZ -0.00012 0.00006 0.00006 0.06996 -0.00001 108 5XX -0.00039 0.02492 0.00024 0.00001 0.00073 109 5YY 0.00240 -0.01765 -0.00662 -0.00001 -0.00080 110 5ZZ -0.01360 0.01406 -0.01439 -0.00007 -0.00036 111 5XY -0.03966 0.01752 -0.02950 -0.00007 -0.00051 112 5XZ -0.00005 0.00000 0.00001 0.02475 -0.00001 113 5YZ 0.00012 -0.00008 0.00001 -0.03830 0.00000 114 12 Al 1S 0.00017 -0.00033 -0.00076 -0.00001 -0.00016 115 2S 0.00477 0.00183 0.00426 0.00007 0.00020 116 2PX -0.00295 0.00022 -0.00139 -0.00002 0.00041 117 2PY -0.00688 -0.00139 -0.00241 -0.00005 0.00003 118 2PZ 0.00001 0.00002 0.00004 0.01388 0.00000 119 3S -0.01738 -0.00159 -0.00368 -0.00007 0.00049 120 3PX 0.00139 0.00046 0.00166 0.00003 -0.00084 121 3PY 0.00327 0.00167 0.00363 0.00006 -0.00003 122 3PZ 0.00000 -0.00003 -0.00008 -0.03032 0.00000 123 4S 0.00082 -0.00384 -0.00895 -0.00022 0.00043 124 4PX 0.00079 0.00410 0.00289 0.00008 -0.00046 125 4PY 0.00183 0.00289 0.00958 0.00018 -0.00004 126 4PZ 0.00005 -0.00003 -0.00007 -0.04421 0.00000 127 5XX 0.00556 0.00273 0.00242 0.00001 -0.00018 128 5YY -0.00202 -0.00083 0.00200 0.00004 0.00027 129 5ZZ 0.00206 0.00056 0.00129 0.00003 -0.00003 130 5XY -0.00460 0.00114 -0.00167 0.00002 0.00008 131 5XZ 0.00000 0.00001 0.00000 0.00056 0.00000 132 5YZ 0.00000 0.00000 0.00001 0.00129 0.00000 41 42 43 44 45 41 4YY 0.00049 42 4ZZ 0.00000 0.00059 43 4XY 0.00017 -0.00005 0.00030 44 4XZ 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 8 N 1S -0.00016 0.00039 -0.00115 0.00000 0.00000 47 2S 0.00039 -0.00070 0.00255 0.00000 0.00000 48 2PX -0.00178 -0.00009 -0.00280 0.00000 0.00001 49 2PY -0.00042 0.00046 -0.00417 0.00001 0.00000 50 2PZ 0.00000 -0.00001 0.00001 0.00256 0.00063 51 3S 0.00080 -0.00122 0.00329 -0.00001 -0.00001 52 3PX -0.00099 0.00017 -0.00164 0.00000 0.00001 53 3PY -0.00012 0.00040 -0.00227 0.00000 0.00000 54 3PZ 0.00000 -0.00001 0.00001 0.00220 0.00047 55 4XX -0.00007 0.00001 -0.00013 0.00000 0.00000 56 4YY -0.00003 0.00000 -0.00002 0.00000 0.00000 57 4ZZ 0.00002 0.00005 -0.00002 0.00000 0.00000 58 4XY -0.00009 -0.00003 -0.00008 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 9 N 1S -0.00143 0.00039 0.00024 0.00000 0.00000 62 2S 0.00315 -0.00070 -0.00048 0.00000 -0.00001 63 2PX -0.00077 0.00039 0.00075 -0.00001 0.00000 64 2PY -0.00749 0.00025 0.00159 0.00000 0.00001 65 2PZ 0.00001 -0.00001 0.00000 -0.00130 0.00229 66 3S 0.00410 -0.00122 -0.00032 0.00000 -0.00001 67 3PX -0.00040 0.00018 0.00058 -0.00001 0.00000 68 3PY -0.00415 0.00040 0.00093 0.00000 0.00000 69 3PZ 0.00001 -0.00001 0.00000 -0.00117 0.00192 70 4XX 0.00003 0.00003 0.00000 0.00000 0.00000 71 4YY -0.00016 -0.00002 -0.00011 0.00000 0.00000 72 4ZZ -0.00002 0.00005 0.00002 0.00000 0.00000 73 4XY 0.00014 -0.00001 -0.00007 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S -0.00047 -0.00027 -0.00023 0.00000 0.00000 77 2S 0.00176 0.00137 0.00108 -0.00002 0.00000 78 2PX -0.00066 -0.00116 -0.00144 0.00001 0.00000 79 2PY 0.00058 0.00021 -0.00021 0.00000 -0.00001 80 2PZ 0.00000 -0.00001 0.00000 0.00007 -0.00008 81 3S -0.00349 -0.00170 -0.00191 0.00005 0.00001 82 3PX 0.00174 0.00081 0.00207 -0.00003 -0.00001 83 3PY 0.00077 0.00050 0.00335 -0.00001 0.00001 84 3PZ -0.00001 0.00003 0.00000 0.00065 0.00009 85 4S -0.00078 0.00040 -0.00057 0.00001 0.00000 86 4PX -0.00018 -0.00034 -0.00038 0.00000 0.00000 87 4PY -0.00044 0.00049 0.00023 0.00000 0.00001 88 4PZ -0.00001 0.00002 0.00000 0.00047 -0.00007 89 5XX -0.00057 -0.00043 -0.00096 0.00001 0.00000 90 5YY 0.00084 0.00033 0.00097 -0.00001 0.00000 91 5ZZ 0.00040 0.00036 0.00011 -0.00001 0.00000 92 5XY 0.00073 -0.00037 0.00128 0.00000 -0.00001 93 5XZ 0.00000 -0.00001 0.00000 0.00010 0.00003 94 5YZ 0.00000 0.00000 0.00000 0.00021 0.00007 95 11 Al 1S -0.00052 -0.00027 -0.00017 0.00000 0.00000 96 2S 0.00106 0.00137 0.00186 0.00001 -0.00002 97 2PX 0.00328 0.00095 -0.00179 0.00000 -0.00001 98 2PY -0.00382 -0.00070 0.00292 -0.00001 0.00000 99 2PZ 0.00000 -0.00001 0.00000 -0.00010 -0.00001 100 3S 0.00102 -0.00170 -0.00686 -0.00003 0.00004 101 3PX 0.00062 -0.00020 -0.00037 0.00000 0.00002 102 3PY 0.00439 0.00093 0.00096 0.00002 -0.00002 103 3PZ -0.00001 0.00003 0.00000 -0.00039 0.00053 104 4S -0.00019 0.00040 -0.00122 -0.00001 0.00001 105 4PX 0.00006 0.00059 0.00015 0.00000 0.00000 106 4PY -0.00024 0.00009 -0.00033 0.00001 0.00000 107 4PZ 0.00000 0.00002 0.00000 -0.00037 0.00029 108 5XX -0.00106 0.00029 -0.00039 0.00000 0.00000 109 5YY 0.00097 -0.00040 0.00080 0.00000 -0.00001 110 5ZZ -0.00024 0.00036 0.00082 0.00000 -0.00001 111 5XY 0.00149 0.00042 0.00047 0.00000 -0.00001 112 5XZ 0.00000 0.00001 0.00000 -0.00004 0.00008 113 5YZ 0.00000 -0.00001 0.00000 -0.00010 0.00021 114 12 Al 1S -0.00032 -0.00020 -0.00010 0.00000 0.00000 115 2S 0.00040 0.00023 0.00013 0.00000 0.00000 116 2PX -0.00019 0.00008 0.00041 0.00000 0.00000 117 2PY 0.00048 0.00019 -0.00005 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 -0.00013 -0.00030 119 3S 0.00012 0.00068 -0.00023 0.00000 0.00000 120 3PX 0.00042 0.00007 -0.00085 0.00001 0.00000 121 3PY -0.00094 0.00015 0.00013 0.00000 0.00000 122 3PZ 0.00001 -0.00001 0.00000 0.00033 0.00076 123 4S -0.00003 -0.00045 -0.00028 0.00000 0.00000 124 4PX 0.00026 0.00016 -0.00043 0.00000 0.00000 125 4PY -0.00043 0.00038 0.00014 0.00000 0.00000 126 4PZ 0.00001 -0.00001 0.00000 0.00021 0.00048 127 5XX -0.00031 -0.00005 -0.00027 0.00000 0.00000 128 5YY 0.00018 0.00004 0.00014 0.00000 0.00000 129 5ZZ -0.00007 -0.00005 -0.00002 0.00000 0.00000 130 5XY 0.00049 0.00005 0.00004 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00025 -0.00018 132 5YZ 0.00000 0.00000 0.00000 -0.00018 -0.00008 46 47 48 49 50 46 8 N 1S 2.06101 47 2S -0.11679 0.38482 48 2PX 0.01548 -0.03004 0.46710 49 2PY 0.00184 -0.00357 -0.00978 0.54858 50 2PZ 0.00009 -0.00025 -0.00016 -0.00002 0.55449 51 3S -0.18677 0.39947 -0.07605 -0.00903 -0.00058 52 3PX 0.01334 -0.02779 0.24153 -0.00842 -0.00036 53 3PY 0.00158 -0.00329 -0.00841 0.31164 -0.00004 54 3PZ 0.00012 -0.00032 -0.00028 -0.00003 0.46970 55 4XX -0.01546 -0.00164 0.01305 0.00163 -0.00002 56 4YY -0.01823 0.00294 -0.00745 -0.00096 -0.00005 57 4ZZ -0.01070 -0.01217 -0.00557 -0.00066 0.00010 58 4XY 0.00038 -0.00063 0.00289 -0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00011 0.00000 0.00026 60 4YZ 0.00000 0.00000 0.00000 0.00007 0.00003 61 9 N 1S -0.00231 0.00601 -0.01095 0.00560 -0.00001 62 2S 0.00600 -0.01517 0.02383 -0.01408 0.00002 63 2PX 0.01160 -0.02663 0.03671 -0.02547 -0.00003 64 2PY -0.00408 0.00759 -0.00937 0.00362 0.00009 65 2PZ -0.00001 0.00002 0.00009 0.00005 -0.04584 66 3S 0.00308 -0.00831 0.04219 -0.01376 0.00007 67 3PX 0.00354 -0.00865 0.02127 -0.00556 -0.00002 68 3PY -0.00315 0.00621 -0.01637 0.00470 0.00014 69 3PZ -0.00001 0.00003 0.00008 0.00006 -0.05393 70 4XX -0.00110 0.00239 -0.00523 0.00399 0.00000 71 4YY 0.00027 -0.00056 -0.00049 -0.00118 0.00000 72 4ZZ 0.00039 -0.00070 0.00001 -0.00046 -0.00001 73 4XY 0.00089 -0.00199 0.00275 -0.00229 -0.00001 74 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00263 75 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 76 10 Al 1S -0.00377 0.00677 -0.00710 -0.02060 0.00002 77 2S 0.01887 -0.03541 0.03564 0.10601 -0.00012 78 2PX 0.00826 -0.01774 -0.00033 0.04817 0.00001 79 2PY 0.02486 -0.05160 0.03911 0.09725 -0.00019 80 2PZ -0.00005 0.00011 0.00003 -0.00015 -0.05931 81 3S -0.02876 0.05173 -0.07665 -0.23011 0.00017 82 3PX -0.01504 0.03126 -0.00328 -0.11324 -0.00006 83 3PY -0.04136 0.08912 -0.08766 -0.20727 0.00034 84 3PZ 0.00009 -0.00021 -0.00008 0.00032 0.13185 85 4S 0.00660 -0.01585 -0.00704 -0.04146 0.00014 86 4PX 0.00165 -0.00398 0.02452 -0.00638 -0.00014 87 4PY 0.00400 -0.00839 0.00028 -0.03767 0.00011 88 4PZ 0.00003 -0.00008 -0.00009 0.00006 0.08441 89 5XX 0.01109 -0.02337 0.03680 0.03551 -0.00006 90 5YY -0.01158 0.02554 -0.03342 -0.01938 0.00006 91 5ZZ 0.00619 -0.01209 0.00954 0.03254 -0.00009 92 5XY -0.00899 0.01994 0.00975 -0.05462 0.00003 93 5XZ 0.00003 -0.00006 -0.00001 0.00012 0.02283 94 5YZ 0.00003 -0.00007 0.00000 0.00007 0.04789 95 11 Al 1S 0.00015 -0.00059 0.00050 0.00006 -0.00001 96 2S -0.00115 0.00253 -0.00467 -0.00055 0.00006 97 2PX -0.00127 0.00197 -0.00235 -0.00014 0.00004 98 2PY -0.00015 0.00023 -0.00014 -0.00118 0.00000 99 2PZ 0.00000 -0.00001 -0.00003 0.00000 0.01302 100 3S 0.00266 -0.00386 -0.00264 -0.00032 -0.00006 101 3PX 0.00248 -0.00619 -0.00023 -0.00065 -0.00004 102 3PY 0.00029 -0.00074 -0.00064 0.00515 0.00000 103 3PZ 0.00000 0.00000 0.00009 0.00001 -0.02656 104 4S -0.00238 0.00563 0.02015 0.00238 -0.00024 105 4PX 0.00024 -0.00064 0.02034 0.00148 -0.00020 106 4PY 0.00003 -0.00008 0.00148 0.00809 -0.00002 107 4PZ -0.00001 0.00003 0.00007 0.00001 -0.04644 108 5XX 0.00086 -0.00196 -0.00294 0.00067 0.00004 109 5YY -0.00176 0.00364 -0.00560 -0.00169 0.00001 110 5ZZ -0.00042 0.00074 -0.00137 -0.00016 0.00003 111 5XY 0.00036 -0.00078 0.00098 -0.00480 0.00000 112 5XZ 0.00000 0.00000 0.00001 0.00000 0.00010 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001 114 12 Al 1S -0.00377 0.00677 -0.01172 0.01836 0.00002 115 2S 0.01887 -0.03540 0.05942 -0.09474 -0.00012 116 2PX 0.01384 -0.02930 0.02482 -0.06556 -0.00003 117 2PY -0.02224 0.04601 -0.05651 0.07209 0.00019 118 2PZ -0.00005 0.00011 -0.00001 0.00016 -0.05930 119 3S -0.02875 0.05170 -0.12826 0.20580 0.00016 120 3PX -0.02428 0.05120 -0.06003 0.14859 0.00002 121 3PY 0.03670 -0.07934 0.12306 -0.15049 -0.00034 122 3PZ 0.00009 -0.00021 -0.00001 -0.00033 0.13187 123 4S 0.00657 -0.01579 -0.01668 0.03873 0.00014 124 4PX 0.00255 -0.00584 0.01977 0.02016 -0.00011 125 4PY -0.00348 0.00719 0.01363 -0.03295 -0.00014 126 4PZ 0.00003 -0.00008 -0.00007 -0.00007 0.08442 127 5XX 0.00631 -0.01285 0.03834 -0.00211 -0.00005 128 5YY -0.00681 0.01503 -0.03131 -0.01279 0.00004 129 5ZZ 0.00619 -0.01209 0.01688 -0.02941 -0.00009 130 5XY 0.01394 -0.03059 0.02419 -0.05903 -0.00006 131 5XZ 0.00003 -0.00008 0.00003 -0.00013 0.03338 132 5YZ -0.00003 0.00006 -0.00001 0.00003 -0.04124 51 52 53 54 55 51 3S 0.42371 52 3PX -0.05289 0.12635 53 3PY -0.00627 -0.00618 0.17782 54 3PZ -0.00059 -0.00038 -0.00004 0.39880 55 4XX -0.00264 0.00700 0.00092 -0.00002 0.00062 56 4YY 0.00405 -0.00407 -0.00057 -0.00004 -0.00011 57 4ZZ -0.01159 -0.00242 -0.00029 0.00009 -0.00002 58 4XY -0.00093 0.00159 -0.00025 0.00000 0.00007 59 4XZ -0.00001 0.00005 0.00000 0.00031 0.00000 60 4YZ 0.00000 0.00000 0.00004 0.00004 0.00000 61 9 N 1S 0.00307 -0.00471 0.00040 -0.00001 -0.00115 62 2S -0.00826 0.01043 -0.00199 0.00003 0.00256 63 2PX -0.03897 0.02345 -0.00343 -0.00001 0.00587 64 2PY 0.02106 -0.01421 0.00245 0.00010 -0.00146 65 2PZ 0.00007 0.00011 0.00008 -0.05392 0.00001 66 3S -0.00341 0.02024 -0.00127 0.00008 0.00348 67 3PX -0.01485 0.01251 0.00298 -0.00001 0.00320 68 3PY 0.01378 -0.01297 0.00303 0.00013 -0.00089 69 3PZ 0.00008 0.00011 0.00008 -0.05793 0.00001 70 4XX 0.00290 -0.00285 0.00234 0.00001 -0.00012 71 4YY -0.00045 -0.00022 -0.00073 0.00000 -0.00004 72 4ZZ -0.00122 0.00026 -0.00035 -0.00001 -0.00001 73 4XY -0.00271 0.00161 -0.00114 -0.00001 0.00015 74 4XZ -0.00001 0.00000 0.00000 0.00225 0.00000 75 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00000 76 10 Al 1S 0.01119 -0.00404 -0.01336 0.00002 -0.00056 77 2S -0.04861 0.02184 0.06622 -0.00011 0.00202 78 2PX -0.02563 -0.00750 0.03249 0.00000 0.00015 79 2PY -0.08337 0.02599 0.06200 -0.00019 0.00186 80 2PZ 0.00017 0.00001 -0.00011 -0.05238 0.00000 81 3S 0.06103 -0.04447 -0.13624 0.00015 -0.00345 82 3PX 0.03485 -0.00762 -0.05816 -0.00007 -0.00296 83 3PY 0.10106 -0.04137 -0.11698 0.00030 -0.00184 84 3PZ -0.00028 -0.00011 0.00017 0.10774 -0.00001 85 4S -0.01585 -0.00507 -0.02457 0.00012 -0.00088 86 4PX -0.00605 0.01208 -0.00308 -0.00013 0.00039 87 4PY -0.00852 0.00184 -0.02210 0.00010 0.00022 88 4PZ -0.00012 -0.00008 0.00002 0.06997 -0.00001 89 5XX -0.02804 0.02035 0.01882 -0.00006 0.00162 90 5YY 0.03004 -0.01845 -0.00933 0.00005 -0.00141 91 5ZZ -0.01360 0.00544 0.01936 -0.00007 0.00034 92 5XY 0.02124 0.00520 -0.03169 0.00002 0.00034 93 5XZ -0.00008 -0.00002 0.00007 0.02080 0.00000 94 5YZ -0.00011 -0.00002 0.00003 0.04057 0.00000 95 11 Al 1S 0.00017 0.00082 0.00010 -0.00001 -0.00036 96 2S 0.00475 -0.00460 -0.00055 0.00007 0.00045 97 2PX 0.00743 -0.00295 -0.00045 0.00006 -0.00042 98 2PY 0.00087 -0.00044 0.00076 0.00001 0.00007 99 2PZ 0.00001 -0.00004 -0.00001 0.01388 0.00000 100 3S -0.01734 0.00396 0.00047 -0.00007 0.00004 101 3PX -0.00351 0.00426 0.00053 -0.00007 0.00079 102 3PY -0.00040 0.00053 -0.00019 -0.00001 -0.00015 103 3PZ 0.00000 0.00009 0.00001 -0.03033 0.00001 104 4S 0.00084 0.00967 0.00114 -0.00022 -0.00013 105 4PX -0.00195 0.01070 0.00094 -0.00019 0.00032 106 4PY -0.00023 0.00093 0.00297 -0.00002 -0.00010 107 4PZ 0.00005 0.00008 0.00001 -0.04419 0.00001 108 5XX -0.00360 -0.00118 0.00036 0.00004 0.00042 109 5YY 0.00713 -0.00359 -0.00093 0.00000 -0.00060 110 5ZZ 0.00205 -0.00139 -0.00017 0.00003 -0.00007 111 5XY -0.00149 0.00063 -0.00235 0.00001 0.00019 112 5XZ 0.00000 0.00001 0.00000 -0.00140 0.00000 113 5YZ 0.00000 0.00000 0.00001 -0.00017 0.00000 114 12 Al 1S 0.01119 -0.00705 0.01205 0.00002 -0.00057 115 2S -0.04859 0.03671 -0.05928 -0.00011 0.00179 116 2PX -0.04439 0.00957 -0.04509 -0.00005 0.00151 117 2PY 0.07505 -0.03859 0.04491 0.00018 -0.00285 118 2PZ 0.00017 -0.00002 0.00011 -0.05238 0.00000 119 3S 0.06097 -0.07506 0.12205 0.00015 -0.00199 120 3PX 0.05749 -0.03618 0.07757 0.00001 -0.00423 121 3PY -0.09010 0.06080 -0.08839 -0.00030 0.00094 122 3PZ -0.00028 -0.00006 -0.00019 0.10775 -0.00001 123 4S -0.01577 -0.01074 0.02274 0.00012 -0.00069 124 4PX -0.00788 0.00995 0.01076 -0.00011 0.00035 125 4PY 0.00682 0.00591 -0.01998 -0.00013 -0.00018 126 4PZ -0.00012 -0.00007 -0.00004 0.06998 0.00000 127 5XX -0.01650 0.02083 0.00006 -0.00004 0.00175 128 5YY 0.01851 -0.01678 -0.00884 0.00004 -0.00164 129 5ZZ -0.01359 0.00981 -0.01755 -0.00007 0.00013 130 5XY -0.03414 0.01371 -0.03333 -0.00005 0.00058 131 5XZ -0.00010 -0.00001 -0.00008 0.02970 0.00000 132 5YZ 0.00008 0.00001 0.00002 -0.03460 0.00000 56 57 58 59 60 56 4YY 0.00048 57 4ZZ 0.00009 0.00059 58 4XY -0.00006 -0.00002 0.00015 59 4XZ 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 9 N 1S 0.00032 0.00039 0.00083 0.00000 0.00000 62 2S -0.00073 -0.00070 -0.00180 0.00001 0.00000 63 2PX 0.00009 -0.00035 -0.00423 0.00001 0.00000 64 2PY -0.00074 -0.00030 -0.00005 0.00000 -0.00001 65 2PZ -0.00001 -0.00001 0.00000 -0.00183 0.00190 66 3S -0.00104 -0.00122 -0.00207 0.00001 0.00000 67 3PX 0.00007 -0.00044 -0.00243 0.00000 0.00000 68 3PY -0.00022 -0.00005 -0.00010 0.00000 -0.00001 69 3PZ 0.00000 -0.00001 0.00000 -0.00151 0.00167 70 4XX 0.00014 -0.00002 -0.00006 0.00000 0.00000 71 4YY 0.00001 0.00003 0.00004 0.00000 0.00000 72 4ZZ 0.00001 0.00005 0.00003 0.00000 0.00000 73 4XY 0.00003 0.00001 -0.00007 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 76 10 Al 1S -0.00011 -0.00027 -0.00010 0.00000 0.00000 77 2S -0.00162 0.00137 -0.00008 0.00001 0.00002 78 2PX 0.00199 0.00013 0.00142 0.00000 0.00001 79 2PY 0.00508 0.00117 0.00278 0.00001 0.00000 80 2PZ 0.00000 -0.00001 0.00000 0.00006 -0.00009 81 3S 0.00820 -0.00170 0.00208 -0.00002 -0.00004 82 3PX 0.00128 -0.00071 -0.00295 0.00000 -0.00002 83 3PY 0.00023 -0.00064 -0.00046 -0.00002 -0.00002 84 3PZ -0.00001 0.00003 0.00000 -0.00027 -0.00060 85 4S 0.00137 0.00040 0.00017 0.00000 -0.00001 86 4PX 0.00018 -0.00037 -0.00021 0.00001 0.00000 87 4PY -0.00059 0.00046 0.00021 0.00000 0.00000 88 4PZ -0.00001 0.00002 0.00000 -0.00007 -0.00047 89 5XX -0.00084 0.00009 0.00076 0.00001 0.00001 90 5YY 0.00047 -0.00020 -0.00097 -0.00001 0.00000 91 5ZZ -0.00094 0.00036 -0.00035 0.00000 0.00001 92 5XY -0.00058 -0.00055 0.00021 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00014 0.00020 94 5YZ -0.00001 0.00001 0.00000 0.00002 0.00003 95 11 Al 1S -0.00013 -0.00020 -0.00003 0.00000 0.00000 96 2S 0.00015 0.00023 0.00004 0.00000 0.00000 97 2PX -0.00013 -0.00020 0.00003 0.00000 0.00000 98 2PY -0.00013 -0.00002 -0.00057 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00032 0.00004 100 3S 0.00057 0.00068 -0.00007 0.00000 0.00000 101 3PX 0.00025 -0.00017 -0.00007 0.00000 0.00000 102 3PY 0.00027 -0.00002 0.00117 0.00000 0.00001 103 3PZ 0.00000 -0.00001 0.00000 -0.00082 -0.00010 104 4S 0.00053 -0.00045 -0.00009 0.00000 0.00000 105 4PX 0.00018 -0.00042 -0.00006 0.00000 0.00000 106 4PY 0.00015 -0.00005 0.00063 0.00000 0.00000 107 4PZ 0.00000 -0.00001 0.00000 -0.00052 -0.00006 108 5XX 0.00022 0.00006 0.00007 0.00000 0.00000 109 5YY -0.00008 -0.00007 -0.00012 0.00000 0.00000 110 5ZZ -0.00003 -0.00004 -0.00001 0.00000 0.00000 111 5XY 0.00000 0.00002 -0.00018 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 -0.00015 -0.00006 113 5YZ 0.00000 0.00000 0.00000 -0.00006 0.00032 114 12 Al 1S -0.00009 -0.00027 -0.00003 0.00000 0.00000 115 2S -0.00139 0.00137 0.00102 0.00001 -0.00001 116 2PX 0.00219 0.00040 -0.00248 0.00000 -0.00001 117 2PY -0.00339 -0.00111 0.00283 -0.00001 0.00000 118 2PZ 0.00000 -0.00001 0.00000 0.00004 0.00010 119 3S 0.00675 -0.00170 -0.00491 -0.00003 0.00004 120 3PX 0.00221 -0.00084 0.00144 -0.00001 0.00002 121 3PY 0.00023 0.00045 0.00048 0.00002 -0.00001 122 3PZ -0.00001 0.00003 0.00000 -0.00040 0.00052 123 4S 0.00119 0.00040 -0.00075 0.00000 0.00001 124 4PX 0.00012 -0.00025 0.00024 0.00000 0.00000 125 4PY 0.00068 -0.00054 0.00003 0.00000 0.00000 126 4PZ -0.00001 0.00002 0.00000 -0.00017 0.00044 127 5XX -0.00116 -0.00014 0.00001 0.00001 0.00000 128 5YY 0.00089 0.00004 0.00033 -0.00001 0.00000 129 5ZZ -0.00073 0.00036 0.00065 0.00000 0.00000 130 5XY 0.00009 0.00057 -0.00016 0.00000 -0.00001 131 5XZ 0.00000 0.00001 0.00000 0.00018 -0.00016 132 5YZ 0.00001 -0.00001 0.00000 0.00002 -0.00001 61 62 63 64 65 61 9 N 1S 2.06101 62 2S -0.11679 0.38484 63 2PX -0.00933 0.01812 0.51972 64 2PY 0.01250 -0.02427 0.04015 0.49599 65 2PZ 0.00009 -0.00025 0.00010 -0.00013 0.55450 66 3S -0.18677 0.39947 0.04583 -0.06137 -0.00058 67 3PX -0.00803 0.01672 0.28675 0.03460 0.00022 68 3PY 0.01075 -0.02239 0.03459 0.26630 -0.00030 69 3PZ 0.00012 -0.00032 0.00017 -0.00023 0.46969 70 4XX -0.01725 0.00133 0.00038 0.00003 -0.00004 71 4YY -0.01645 -0.00001 -0.00373 0.00447 -0.00003 72 4ZZ -0.01070 -0.01216 0.00337 -0.00450 0.00010 73 4XY -0.00158 0.00260 0.00695 -0.00948 -0.00002 74 4XZ 0.00000 0.00000 0.00008 -0.00002 -0.00016 75 4YZ 0.00000 0.00000 -0.00002 0.00009 0.00021 76 10 Al 1S 0.00015 -0.00059 -0.00030 0.00040 -0.00001 77 2S -0.00115 0.00253 0.00281 -0.00377 0.00006 78 2PX 0.00076 -0.00119 -0.00159 0.00058 -0.00003 79 2PY -0.00102 0.00159 0.00058 -0.00193 0.00003 80 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.01302 81 3S 0.00266 -0.00387 0.00157 -0.00212 -0.00006 82 3PX -0.00149 0.00373 0.00324 0.00264 0.00003 83 3PY 0.00200 -0.00500 0.00263 0.00168 -0.00004 84 3PZ 0.00000 0.00000 -0.00005 0.00007 -0.02656 85 4S -0.00239 0.00563 -0.01214 0.01624 -0.00024 86 4PX -0.00014 0.00039 0.01242 -0.00605 0.00012 87 4PY 0.00019 -0.00052 -0.00605 0.01602 -0.00016 88 4PZ -0.00001 0.00003 -0.00004 0.00006 -0.04644 89 5XX -0.00084 0.00166 0.00618 -0.00129 0.00002 90 5YY -0.00007 0.00003 -0.00103 -0.00560 0.00003 91 5ZZ -0.00042 0.00075 0.00083 -0.00111 0.00003 92 5XY -0.00149 0.00318 -0.00015 -0.00219 -0.00002 93 5XZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 94 5YZ 0.00000 0.00000 -0.00001 0.00001 0.00008 95 11 Al 1S -0.00377 0.00677 -0.01005 -0.01933 0.00002 96 2S 0.01887 -0.03541 0.05234 0.09884 -0.00012 97 2PX 0.01234 -0.02521 0.00741 0.04646 -0.00015 98 2PY 0.02311 -0.04839 0.05551 0.08951 -0.00012 99 2PZ -0.00005 0.00011 -0.00013 -0.00009 -0.05931 100 3S -0.02876 0.05174 -0.11409 -0.21402 0.00016 101 3PX -0.01964 0.04312 -0.01025 -0.09430 0.00029 102 3PY -0.03940 0.08406 -0.11984 -0.20033 0.00019 103 3PZ 0.00009 -0.00021 0.00029 0.00016 0.13186 104 4S 0.00660 -0.01584 -0.02525 -0.03369 0.00014 105 4PX 0.00177 -0.00335 -0.00517 -0.02789 0.00018 106 4PY 0.00395 -0.00866 -0.03455 -0.00802 -0.00003 107 4PZ 0.00003 -0.00008 0.00010 -0.00002 0.08441 108 5XX 0.00693 -0.01489 0.04498 0.03088 -0.00002 109 5YY -0.00743 0.01707 -0.03559 -0.01734 0.00002 110 5ZZ 0.00618 -0.01209 0.01704 0.02931 -0.00009 111 5XY -0.01354 0.02925 0.00253 -0.05276 0.00007 112 5XZ 0.00001 -0.00001 -0.00003 -0.00002 0.01901 113 5YZ 0.00004 -0.00010 0.00010 0.00009 0.04953 114 12 Al 1S -0.00377 0.00677 0.02139 0.00415 0.00002 115 2S 0.01887 -0.03541 -0.10962 -0.02215 -0.00012 116 2PX -0.02566 0.05354 0.11063 0.02497 0.00016 117 2PY -0.00527 0.01044 0.01592 -0.01372 0.00010 118 2PZ -0.00005 0.00011 0.00012 0.00010 -0.05930 119 3S -0.02875 0.05173 0.23759 0.04868 0.00016 120 3PX 0.04334 -0.09281 -0.24328 -0.05088 -0.00027 121 3PY 0.00766 -0.01751 -0.02538 0.03270 -0.00022 122 3PZ 0.00009 -0.00021 -0.00023 -0.00023 0.13187 123 4S 0.00658 -0.01580 0.03957 0.01461 0.00014 124 4PX -0.00428 0.00924 -0.02482 -0.02873 -0.00003 125 4PY -0.00056 0.00074 -0.02217 0.01161 -0.00018 126 4PZ 0.00003 -0.00008 0.00000 -0.00010 0.08443 127 5XX -0.01265 0.02827 0.04465 0.01589 0.00005 128 5YY 0.01215 -0.02609 -0.06031 -0.02105 -0.00005 129 5ZZ 0.00619 -0.01209 -0.03296 -0.00802 -0.00009 130 5XY -0.00685 0.01450 0.02013 -0.03456 0.00005 131 5XZ -0.00004 0.00009 0.00010 0.00006 -0.05289 132 5YZ 0.00001 -0.00002 -0.00006 -0.00004 -0.00418 66 67 68 69 70 66 3S 0.42370 67 3PX 0.03184 0.15954 68 3PY -0.04262 0.02541 0.14451 69 3PZ -0.00059 0.00023 -0.00031 0.39878 70 4XX 0.00168 0.00040 0.00009 -0.00003 0.00032 71 4YY -0.00026 -0.00215 0.00225 -0.00003 0.00011 72 4ZZ -0.01158 0.00146 -0.00196 0.00009 0.00005 73 4XY 0.00380 0.00370 -0.00517 -0.00001 0.00004 74 4XZ 0.00001 0.00005 -0.00001 -0.00019 0.00000 75 4YZ -0.00001 -0.00001 0.00005 0.00025 0.00000 76 10 Al 1S 0.00017 -0.00050 0.00067 -0.00001 -0.00021 77 2S 0.00476 0.00277 -0.00371 0.00007 0.00026 78 2PX -0.00449 -0.00055 0.00184 -0.00003 0.00053 79 2PY 0.00600 0.00184 -0.00164 0.00004 0.00010 80 2PZ 0.00001 0.00003 -0.00004 0.01388 0.00000 81 3S -0.01738 -0.00241 0.00321 -0.00007 0.00038 82 3PX 0.00214 0.00139 -0.00221 0.00004 -0.00108 83 3PY -0.00287 -0.00222 0.00270 -0.00005 -0.00023 84 3PZ 0.00000 -0.00005 0.00007 -0.03034 0.00000 85 4S 0.00084 -0.00583 0.00779 -0.00022 0.00030 86 4PX 0.00119 0.00570 -0.00382 0.00012 -0.00058 87 4PY -0.00159 -0.00382 0.00797 -0.00015 -0.00014 88 4PZ 0.00005 -0.00005 0.00006 -0.04420 0.00000 89 5XX 0.00334 0.00331 -0.00099 0.00002 -0.00021 90 5YY 0.00020 -0.00044 -0.00286 0.00003 0.00024 91 5ZZ 0.00206 0.00084 -0.00112 0.00003 -0.00004 92 5XY 0.00611 0.00030 -0.00158 -0.00002 -0.00026 93 5XZ 0.00000 0.00001 0.00000 0.00084 0.00000 94 5YZ 0.00000 0.00000 0.00001 -0.00113 0.00000 95 11 Al 1S 0.01119 -0.00691 -0.01213 0.00002 -0.00023 96 2S -0.04859 0.03300 0.06141 -0.00011 0.00017 97 2PX -0.04281 -0.00014 0.03296 -0.00013 0.00090 98 2PY -0.07599 0.03948 0.05464 -0.00013 0.00071 99 2PZ 0.00017 -0.00009 -0.00007 -0.05238 0.00000 100 3S 0.06099 -0.06821 -0.12600 0.00015 0.00089 101 3PX 0.04926 -0.01545 -0.04876 0.00026 -0.00150 102 3PY 0.09489 -0.06558 -0.10916 0.00016 0.00107 103 3PZ -0.00028 0.00020 0.00004 0.10774 -0.00001 104 4S -0.01584 -0.01434 -0.02061 0.00012 0.00015 105 4PX -0.00202 -0.00529 -0.01464 0.00017 -0.00060 106 4PY -0.01025 -0.01955 -0.00475 -0.00003 0.00007 107 4PZ -0.00012 0.00007 -0.00005 0.06997 -0.00001 108 5XX -0.01586 0.02592 0.01832 -0.00002 0.00034 109 5YY 0.01787 -0.02035 -0.01042 0.00001 -0.00026 110 5ZZ -0.01358 0.01031 0.01726 -0.00007 -0.00003 111 5XY 0.03461 0.00226 -0.02834 0.00006 0.00042 112 5XZ -0.00002 -0.00002 -0.00002 0.01510 0.00000 113 5YZ -0.00013 0.00007 0.00003 0.04303 0.00000 114 12 Al 1S 0.01118 0.01359 0.00318 0.00002 -0.00030 115 2S -0.04856 -0.06824 -0.01422 -0.00011 -0.00077 116 2PX 0.08500 0.06994 0.01874 0.00016 -0.00681 117 2PY 0.01948 0.01222 -0.01544 0.00009 -0.00093 118 2PZ 0.00016 0.00009 0.00006 -0.05238 0.00000 119 3S 0.06095 0.14016 0.02964 0.00015 0.00685 120 3PX -0.10496 -0.13273 -0.03088 -0.00022 0.00154 121 3PY -0.02031 -0.01408 0.00811 -0.00020 -0.00141 122 3PZ -0.00028 -0.00009 -0.00018 0.10775 -0.00001 123 4S -0.01579 0.02389 0.00789 0.00012 0.00094 124 4PX 0.01039 -0.01411 -0.01694 -0.00002 0.00016 125 4PY -0.00099 -0.01208 0.00406 -0.00017 0.00018 126 4PZ -0.00012 0.00002 -0.00008 0.06998 -0.00001 127 5XX 0.03145 0.02499 0.00883 0.00004 -0.00061 128 5YY -0.02945 -0.03415 -0.01194 -0.00005 0.00022 129 5ZZ -0.01358 -0.01948 -0.00498 -0.00007 -0.00088 130 5XY 0.01844 0.00948 -0.01993 0.00004 -0.00044 131 5XZ 0.00013 0.00004 0.00006 -0.04554 0.00000 132 5YZ -0.00002 -0.00003 -0.00003 -0.00228 0.00000 71 72 73 74 75 71 4YY 0.00036 72 4ZZ 0.00002 0.00059 73 4XY -0.00012 0.00006 0.00043 74 4XZ 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 Al 1S -0.00027 -0.00020 0.00013 0.00000 0.00000 77 2S 0.00034 0.00023 -0.00017 0.00000 0.00000 78 2PX -0.00020 0.00012 -0.00022 0.00000 0.00000 79 2PY -0.00054 -0.00016 0.00002 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00019 0.00026 81 3S 0.00023 0.00068 0.00030 0.00000 0.00000 82 3PX 0.00044 0.00010 0.00044 0.00000 0.00000 83 3PY 0.00108 -0.00013 -0.00002 0.00000 0.00000 84 3PZ 0.00000 -0.00001 -0.00001 0.00049 -0.00066 85 4S 0.00010 -0.00045 0.00037 0.00000 0.00000 86 4PX 0.00028 0.00025 0.00018 0.00000 0.00000 87 4PY 0.00054 -0.00034 0.00006 0.00000 0.00000 88 4PZ 0.00000 -0.00001 0.00000 0.00032 -0.00042 89 5XX 0.00000 -0.00002 0.00020 0.00000 0.00000 90 5YY -0.00007 0.00002 -0.00002 0.00000 0.00000 91 5ZZ -0.00006 -0.00005 0.00003 0.00000 0.00000 92 5XY -0.00049 -0.00007 0.00023 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00016 0.00023 94 5YZ 0.00000 0.00000 0.00000 0.00023 0.00002 95 11 Al 1S -0.00043 -0.00027 0.00026 0.00000 0.00000 96 2S 0.00023 0.00137 -0.00210 0.00001 0.00002 97 2PX 0.00265 0.00076 0.00067 -0.00001 0.00000 98 2PY 0.00562 0.00090 0.00221 0.00000 0.00000 99 2PZ 0.00000 -0.00001 0.00000 -0.00010 -0.00002 100 3S 0.00388 -0.00169 0.00682 -0.00002 -0.00004 101 3PX 0.00151 0.00003 -0.00073 0.00001 -0.00001 102 3PY -0.00340 -0.00095 0.00246 -0.00001 -0.00003 103 3PZ -0.00001 0.00003 0.00000 -0.00025 -0.00061 104 4S 0.00034 0.00040 0.00131 0.00000 -0.00001 105 4PX -0.00006 0.00059 -0.00024 0.00000 0.00000 106 4PY 0.00009 0.00005 -0.00041 -0.00001 0.00000 107 4PZ 0.00000 0.00002 0.00000 -0.00029 -0.00037 108 5XX -0.00026 0.00042 0.00034 0.00000 0.00000 109 5YY 0.00002 -0.00052 -0.00069 0.00000 0.00000 110 5ZZ -0.00057 0.00036 -0.00075 0.00000 0.00001 111 5XY -0.00142 -0.00019 0.00136 0.00000 -0.00001 112 5XZ 0.00000 0.00000 0.00000 -0.00003 -0.00014 113 5YZ 0.00000 0.00001 0.00000 0.00004 0.00020 114 12 Al 1S -0.00037 -0.00027 0.00028 0.00000 0.00000 115 2S 0.00116 0.00137 -0.00178 -0.00002 0.00000 116 2PX -0.00027 -0.00108 -0.00030 0.00001 0.00000 117 2PY -0.00068 -0.00047 0.00007 0.00000 -0.00001 118 2PZ 0.00000 -0.00001 0.00000 0.00004 0.00009 119 3S -0.00208 -0.00169 0.00478 0.00005 0.00000 120 3PX 0.00069 0.00090 -0.00288 -0.00003 0.00000 121 3PY 0.00075 -0.00030 0.00248 0.00000 0.00001 122 3PZ -0.00001 0.00003 0.00000 0.00065 0.00007 123 4S -0.00045 0.00040 0.00104 0.00001 0.00000 124 4PX -0.00012 -0.00022 0.00044 0.00000 0.00000 125 4PY 0.00050 -0.00055 0.00026 0.00000 0.00000 126 4PZ -0.00001 0.00002 0.00000 0.00044 0.00017 127 5XX -0.00008 -0.00054 0.00024 0.00000 0.00000 128 5YY 0.00031 0.00043 -0.00043 -0.00001 0.00000 129 5ZZ 0.00028 0.00036 -0.00046 -0.00001 0.00000 130 5XY -0.00030 0.00013 0.00180 0.00001 -0.00001 131 5XZ 0.00000 -0.00001 0.00000 0.00015 -0.00001 132 5YZ 0.00000 0.00000 0.00000 -0.00019 0.00002 76 77 78 79 80 76 10 Al 1S 2.12875 77 2S -0.53414 2.21570 78 2PX -0.00047 0.00173 2.01493 79 2PY 0.00063 -0.00232 -0.00046 2.01520 80 2PZ 0.00000 0.00003 0.00004 -0.00005 1.98450 81 3S -0.04618 -0.08971 -0.00574 0.00769 -0.00005 82 3PX 0.00346 -0.01568 -0.02448 0.00395 -0.00008 83 3PY -0.00463 0.02099 0.00395 -0.02682 0.00010 84 3PZ 0.00002 -0.00010 -0.00007 0.00010 0.03006 85 4S 0.02977 -0.08139 -0.00687 0.00920 -0.00007 86 4PX -0.00167 -0.00315 -0.03154 0.00419 0.00001 87 4PY 0.00223 0.00423 0.00419 -0.03402 -0.00001 88 4PZ 0.00001 -0.00007 0.00002 -0.00002 -0.03916 89 5XX 0.02767 -0.03278 0.01548 0.00806 0.00001 90 5YY 0.02810 -0.03459 -0.01824 -0.00437 -0.00002 91 5ZZ 0.02339 -0.01093 -0.00215 0.00287 0.00001 92 5XY -0.00084 0.00353 0.00721 -0.01949 0.00006 93 5XZ 0.00001 -0.00003 0.00000 0.00005 0.00333 94 5YZ -0.00001 0.00004 0.00005 -0.00003 -0.00446 95 11 Al 1S -0.00030 0.00169 -0.00165 -0.00069 -0.00001 96 2S 0.00169 -0.00865 0.00860 0.00404 0.00003 97 2PX 0.00063 -0.00299 0.00179 0.00356 0.00003 98 2PY -0.00168 0.00902 -0.00873 -0.00312 -0.00003 99 2PZ -0.00001 0.00003 -0.00004 0.00000 0.00538 100 3S -0.00396 0.02084 -0.02388 -0.00339 -0.00006 101 3PX -0.00141 0.00933 -0.00575 -0.00430 -0.00007 102 3PY 0.00357 -0.01848 0.02315 0.00278 0.00005 103 3PZ 0.00001 -0.00006 0.00010 -0.00001 -0.01171 104 4S -0.00418 0.00692 -0.01773 0.00175 -0.00001 105 4PX -0.00229 0.00469 -0.00826 0.00005 -0.00002 106 4PY 0.00196 -0.00572 0.01133 0.00145 0.00001 107 4PZ 0.00000 -0.00001 0.00005 0.00001 -0.00187 108 5XX 0.00245 -0.00986 0.01024 0.00025 0.00001 109 5YY -0.00112 0.00550 -0.00607 0.00021 0.00000 110 5ZZ 0.00068 -0.00324 0.00240 0.00144 0.00001 111 5XY 0.00065 -0.00344 0.00175 0.00052 0.00002 112 5XZ 0.00000 0.00000 0.00001 -0.00001 -0.00307 113 5YZ 0.00000 0.00002 -0.00003 0.00001 0.00476 114 12 Al 1S -0.00030 0.00169 0.00114 0.00139 -0.00001 115 2S 0.00169 -0.00865 -0.00632 -0.00709 0.00003 116 2PX 0.00143 -0.00780 -0.00413 -0.00698 0.00002 117 2PY -0.00108 0.00542 0.00531 0.00279 -0.00004 118 2PZ -0.00001 0.00003 0.00001 0.00004 0.00538 119 3S -0.00396 0.02084 0.01003 0.02193 -0.00006 120 3PX -0.00302 0.01507 0.00722 0.01931 -0.00003 121 3PY 0.00236 -0.01418 -0.00814 -0.01017 0.00008 122 3PZ 0.00001 -0.00005 -0.00002 -0.00009 -0.01172 123 4S -0.00418 0.00692 0.00336 0.01749 -0.00001 124 4PX -0.00123 0.00416 0.00376 0.00778 0.00000 125 4PY 0.00275 -0.00612 -0.00351 -0.01058 0.00002 126 4PZ 0.00000 -0.00001 -0.00002 -0.00004 -0.00187 127 5XX -0.00053 0.00264 0.00068 0.00390 0.00001 128 5YY 0.00186 -0.00700 -0.00230 -0.00777 0.00000 129 5ZZ 0.00068 -0.00324 -0.00206 -0.00189 0.00001 130 5XY 0.00167 -0.00771 -0.00229 -0.00619 0.00002 131 5XZ 0.00000 -0.00002 0.00000 -0.00003 -0.00369 132 5YZ 0.00000 0.00001 -0.00001 0.00002 0.00430 81 82 83 84 85 81 3S 0.52818 82 3PX 0.03166 0.20241 83 3PY -0.04241 -0.00983 0.20823 84 3PZ 0.00018 0.00018 -0.00024 0.07025 85 4S 0.07856 0.01145 -0.01535 0.00010 0.02357 86 4PX 0.02450 0.03143 -0.02367 0.00003 0.00153 87 4PY -0.03283 -0.02368 0.04545 -0.00004 -0.00205 88 4PZ 0.00013 0.00000 0.00000 0.04332 0.00007 89 5XX -0.01764 -0.04026 -0.01643 -0.00003 -0.00210 90 5YY -0.01379 0.04037 0.01630 0.00003 -0.00110 91 5ZZ -0.06271 0.00241 -0.00322 -0.00003 -0.00769 92 5XY -0.00752 -0.01419 0.04303 -0.00013 -0.00195 93 5XZ 0.00007 -0.00002 -0.00012 -0.00765 0.00001 94 5YZ -0.00010 -0.00012 0.00005 0.01025 -0.00001 95 11 Al 1S -0.00396 0.00356 0.00143 0.00001 -0.00418 96 2S 0.02085 -0.01983 -0.00596 -0.00006 0.00692 97 2PX 0.01398 -0.01068 -0.00898 -0.00007 0.01348 98 2PY -0.01966 0.01847 0.00770 0.00006 -0.01166 99 2PZ -0.00006 0.00009 -0.00001 -0.01171 -0.00001 100 3S -0.05264 0.04672 0.01897 0.00012 0.00594 101 3PX -0.01840 0.01416 0.01702 0.00014 -0.02953 102 3PY 0.04694 -0.04959 -0.01676 -0.00014 0.00937 103 3PZ 0.00012 -0.00020 0.00000 0.02657 0.00004 104 4S 0.00593 0.02711 -0.01495 0.00004 0.00716 105 4PX 0.00285 0.01752 -0.01007 0.00004 -0.00546 106 4PY 0.00509 -0.02035 0.00103 -0.00002 0.00132 107 4PZ 0.00001 -0.00009 0.00001 0.00946 -0.00002 108 5XX 0.01928 -0.02012 -0.00044 -0.00002 0.00571 109 5YY -0.01164 0.01482 0.00167 0.00002 -0.00563 110 5ZZ 0.00806 -0.00611 -0.00251 -0.00003 0.00071 111 5XY 0.01009 -0.00407 -0.00514 -0.00004 0.00375 112 5XZ 0.00000 -0.00001 0.00001 0.00772 -0.00001 113 5YZ -0.00005 0.00006 0.00000 -0.01158 -0.00004 114 12 Al 1S -0.00396 -0.00238 -0.00300 0.00001 -0.00418 115 2S 0.02084 0.01134 0.01732 -0.00005 0.00692 116 2PX 0.01488 0.00880 0.01270 -0.00004 0.00735 117 2PY -0.01898 -0.01474 -0.01177 0.00009 -0.01624 118 2PZ -0.00006 -0.00001 -0.00009 -0.01171 -0.00001 119 3S -0.05265 -0.03145 -0.03940 0.00012 0.00594 120 3PX -0.03978 -0.02312 -0.03854 0.00010 -0.00060 121 3PY 0.03095 0.02806 0.02051 -0.00017 0.03099 122 3PZ 0.00012 0.00005 0.00019 0.02657 0.00003 123 4S 0.00594 0.00664 -0.03024 0.00004 0.00715 124 4PX -0.00569 -0.00592 -0.01342 0.00000 0.00029 125 4PY -0.00130 -0.00313 0.02447 -0.00005 0.00561 126 4PZ 0.00001 0.00001 0.00009 0.00946 -0.00002 127 5XX -0.00439 -0.00198 -0.00994 -0.00001 -0.00295 128 5YY 0.01204 0.00230 0.01536 0.00001 0.00303 129 5ZZ 0.00805 0.00414 0.00514 -0.00003 0.00071 130 5XY 0.01818 0.00884 0.01238 -0.00005 0.00671 131 5XZ 0.00004 0.00002 0.00005 0.00891 0.00004 132 5YZ -0.00002 0.00000 -0.00002 -0.01069 0.00000 86 87 88 89 90 86 4PX 0.01266 87 4PY -0.00935 0.01821 88 4PZ -0.00002 0.00003 0.02999 89 5XX -0.00252 0.00290 -0.00001 0.01335 90 5YY 0.00219 -0.00246 0.00001 -0.01087 0.01373 91 5ZZ -0.00132 0.00178 -0.00003 0.00195 0.00281 92 5XY -0.00821 0.01116 -0.00003 -0.00025 -0.00046 93 5XZ 0.00001 -0.00004 -0.00475 0.00001 -0.00001 94 5YZ -0.00004 0.00003 0.00636 0.00002 -0.00001 95 11 Al 1S 0.00300 -0.00031 0.00000 0.00001 0.00132 96 2S -0.00738 -0.00054 -0.00001 0.00120 -0.00555 97 2PX -0.00884 -0.00049 -0.00003 -0.00026 -0.00228 98 2PY 0.01078 0.00203 0.00004 -0.00004 0.00338 99 2PZ 0.00002 -0.00001 -0.00187 -0.00001 0.00002 100 3S 0.00171 0.00557 0.00001 -0.00572 0.01335 101 3PX 0.02405 -0.00389 0.00007 0.00248 0.00205 102 3PY -0.01416 -0.00549 -0.00006 0.00481 -0.00780 103 3PZ -0.00004 0.00002 0.00946 0.00004 -0.00004 104 4S 0.00471 -0.00304 -0.00002 -0.00349 0.00358 105 4PX 0.01061 -0.00462 0.00000 -0.00065 0.00113 106 4PY -0.00311 0.00326 0.00000 0.00394 -0.00461 107 4PZ 0.00000 0.00000 0.00124 0.00003 -0.00002 108 5XX -0.00480 0.00246 0.00000 0.00329 -0.00464 109 5YY 0.00398 -0.00257 0.00001 -0.00305 0.00390 110 5ZZ -0.00129 -0.00044 -0.00001 0.00037 -0.00153 111 5XY -0.00403 -0.00281 -0.00003 -0.00082 0.00033 112 5XZ 0.00001 0.00000 0.00376 0.00000 0.00000 113 5YZ 0.00003 -0.00002 -0.00985 -0.00001 0.00001 114 12 Al 1S -0.00055 -0.00296 0.00000 0.00026 0.00107 115 2S 0.00262 0.00692 -0.00001 -0.00092 -0.00343 116 2PX 0.00395 0.00700 -0.00003 -0.00019 -0.00230 117 2PY -0.00428 -0.01077 0.00004 -0.00090 0.00427 118 2PZ 0.00000 -0.00002 -0.00187 0.00001 -0.00001 119 3S -0.00584 -0.00005 0.00001 0.00366 0.00398 120 3PX -0.00802 -0.00467 0.00004 0.00082 0.00075 121 3PY 0.00561 0.02659 -0.00009 0.00400 -0.00918 122 3PZ -0.00001 0.00004 0.00946 -0.00002 0.00003 123 4S 0.00158 -0.00539 -0.00002 0.00002 0.00007 124 4PX 0.00175 -0.00049 0.00000 0.00358 -0.00307 125 4PY -0.00200 0.01214 0.00000 0.00065 -0.00130 126 4PZ 0.00000 0.00000 0.00124 -0.00002 0.00002 127 5XX 0.00295 -0.00231 -0.00001 0.00386 -0.00342 128 5YY -0.00261 0.00306 0.00001 -0.00393 0.00299 129 5ZZ 0.00079 0.00111 -0.00001 -0.00025 -0.00091 130 5XY 0.00249 0.00567 -0.00002 0.00014 -0.00125 131 5XZ -0.00001 0.00004 0.00838 -0.00001 0.00000 132 5YZ 0.00001 0.00000 -0.00640 0.00000 0.00000 91 92 93 94 95 91 5ZZ 0.00834 92 5XY -0.00167 0.01664 93 5XZ 0.00000 -0.00002 0.00559 94 5YZ 0.00000 0.00002 0.00235 0.00419 95 11 Al 1S 0.00068 -0.00203 0.00000 0.00000 2.12875 96 2S -0.00324 0.00867 0.00002 0.00002 -0.53414 97 2PX -0.00061 0.00642 0.00003 0.00001 0.00078 98 2PY 0.00273 -0.00675 -0.00001 -0.00001 0.00009 99 2PZ 0.00001 0.00000 0.00557 0.00105 0.00000 100 3S 0.00805 -0.01730 -0.00004 -0.00003 -0.04619 101 3PX 0.00238 -0.01304 -0.00004 -0.00002 -0.00574 102 3PY -0.00615 0.01510 0.00003 0.00003 -0.00068 103 3PZ -0.00003 0.00002 -0.01371 -0.00237 0.00002 104 4S 0.00071 -0.00634 -0.00002 -0.00004 0.02977 105 4PX 0.00057 -0.00555 -0.00002 -0.00003 0.00277 106 4PY -0.00124 0.00143 0.00000 0.00001 0.00033 107 4PZ -0.00001 0.00000 -0.00973 -0.00406 0.00001 108 5XX -0.00269 0.00162 0.00001 0.00001 0.02863 109 5YY 0.00154 -0.00037 0.00000 -0.00001 0.02714 110 5ZZ -0.00112 0.00239 0.00001 0.00001 0.02339 111 5XY -0.00097 0.00494 0.00001 0.00001 0.00021 112 5XZ 0.00000 0.00000 -0.00286 -0.00008 -0.00001 113 5YZ 0.00001 -0.00001 0.00378 0.00065 0.00000 114 12 Al 1S 0.00067 -0.00211 0.00000 0.00000 -0.00030 115 2S -0.00323 0.00940 -0.00002 -0.00001 0.00169 116 2PX -0.00244 0.00475 -0.00001 0.00000 -0.00177 117 2PY 0.00136 -0.00768 0.00002 0.00002 0.00029 118 2PZ 0.00001 -0.00001 -0.00259 -0.00504 -0.00001 119 3S 0.00805 -0.02050 0.00004 0.00003 -0.00396 120 3PX 0.00522 -0.01288 0.00003 0.00001 0.00379 121 3PY -0.00403 0.01507 -0.00004 -0.00003 -0.00056 122 3PZ -0.00003 0.00004 0.00617 0.01247 0.00001 123 4S 0.00071 -0.00755 0.00004 0.00001 -0.00418 124 4PX 0.00102 -0.00224 0.00000 -0.00001 0.00284 125 4PY -0.00090 0.00611 -0.00004 -0.00001 0.00100 126 4PZ -0.00001 0.00001 0.00665 0.00818 0.00000 127 5XX 0.00074 -0.00021 0.00000 0.00000 -0.00072 128 5YY -0.00190 0.00156 -0.00001 0.00000 0.00205 129 5ZZ -0.00112 0.00260 -0.00001 -0.00001 0.00068 130 5XY -0.00214 0.00516 -0.00001 -0.00001 0.00146 131 5XZ -0.00001 0.00001 0.00137 0.00253 0.00000 132 5YZ 0.00001 0.00000 -0.00134 -0.00359 0.00000 96 97 98 99 100 96 2S 2.21570 97 2PX -0.00287 2.01554 98 2PY -0.00034 0.00011 2.01460 99 2PZ 0.00003 -0.00006 -0.00001 1.98450 100 3S -0.08971 0.00952 0.00113 -0.00005 0.52816 101 3PX 0.02601 -0.02966 -0.00096 0.00012 -0.05255 102 3PY 0.00308 -0.00097 -0.02164 0.00001 -0.00621 103 3PZ -0.00010 0.00012 0.00001 0.03006 0.00018 104 4S -0.08140 0.01138 0.00136 -0.00007 0.07858 105 4PX 0.00524 -0.03705 -0.00102 -0.00001 -0.04067 106 4PY 0.00062 -0.00102 -0.02854 0.00000 -0.00482 107 4PZ -0.00007 -0.00003 0.00000 -0.03916 0.00013 108 5XX -0.03679 0.01917 0.00650 -0.00006 -0.00909 109 5YY -0.03058 -0.01460 -0.00596 0.00004 -0.02232 110 5ZZ -0.01093 0.00356 0.00042 0.00001 -0.06270 111 5XY -0.00087 0.00720 -0.01946 -0.00001 0.00185 112 5XZ 0.00005 -0.00006 -0.00001 -0.00553 -0.00012 113 5YZ 0.00001 -0.00001 0.00004 -0.00066 -0.00001 114 12 Al 1S 0.00169 0.00023 0.00178 -0.00001 -0.00396 115 2S -0.00865 -0.00080 -0.00947 0.00003 0.02084 116 2PX 0.00931 0.00034 0.00956 -0.00004 -0.02401 117 2PY -0.00192 -0.00273 -0.00168 -0.00001 -0.00228 118 2PZ 0.00003 0.00002 0.00004 0.00538 -0.00006 119 3S 0.02084 0.00900 0.02238 -0.00006 -0.05263 120 3PX -0.02066 -0.00750 -0.02212 0.00008 0.04983 121 3PY 0.00116 0.00532 0.00454 0.00003 -0.00753 122 3PZ -0.00005 -0.00005 -0.00008 -0.01172 0.00012 123 4S 0.00693 0.01038 0.01449 -0.00001 0.00592 124 4PX -0.00730 -0.00591 -0.01270 0.00002 0.00298 125 4PY -0.00120 -0.00141 -0.00092 0.00001 -0.00501 126 4PZ -0.00001 -0.00002 -0.00004 -0.00187 0.00001 127 5XX 0.00424 0.00151 0.00295 -0.00001 -0.01147 128 5YY -0.00860 -0.00319 -0.00678 0.00002 0.01911 129 5ZZ -0.00324 0.00005 -0.00280 0.00001 0.00805 130 5XY -0.00596 -0.00385 -0.00618 0.00000 0.01042 131 5XZ 0.00002 0.00002 0.00002 0.00566 -0.00004 132 5YZ -0.00001 0.00000 -0.00001 0.00028 0.00002 101 102 103 104 105 101 3PX 0.21533 102 3PY 0.00241 0.19535 103 3PZ -0.00030 -0.00003 0.07026 104 4S -0.01897 -0.00226 0.00010 0.02357 105 4PX 0.06249 0.00577 -0.00005 -0.00254 0.02493 106 4PY 0.00578 0.01444 -0.00001 -0.00030 0.00229 107 4PZ 0.00000 0.00000 0.04333 0.00007 0.00003 108 5XX -0.03633 -0.01464 0.00012 0.00011 -0.01181 109 5YY 0.03619 0.01463 -0.00011 -0.00331 0.01236 110 5ZZ -0.00399 -0.00047 -0.00003 -0.00769 0.00220 111 5XY -0.01621 0.04772 0.00003 0.00047 -0.00340 112 5XZ 0.00014 0.00003 0.01271 -0.00001 0.00006 113 5YZ 0.00003 -0.00010 0.00151 0.00000 0.00001 114 12 Al 1S -0.00054 -0.00380 0.00001 -0.00418 -0.00177 115 2S 0.00475 0.02015 -0.00005 0.00694 0.00322 116 2PX -0.00100 -0.02405 0.00009 -0.01684 -0.00516 117 2PY 0.00339 -0.00197 0.00003 -0.00585 -0.00164 118 2PZ -0.00005 -0.00007 -0.01171 -0.00001 -0.00002 119 3S -0.00692 -0.04993 0.00012 0.00591 0.00397 120 3PX 0.00506 0.05482 -0.00019 0.02289 0.00973 121 3PY -0.01177 -0.00767 -0.00005 0.02090 0.01216 122 3PZ 0.00010 0.00017 0.02657 0.00003 0.00004 123 4S -0.02652 -0.01603 0.00004 0.00713 -0.00501 124 4PX 0.01834 0.01990 -0.00004 0.00388 0.00846 125 4PY 0.00961 0.00025 -0.00003 0.00408 0.00588 126 4PZ 0.00006 0.00007 0.00946 -0.00002 0.00000 127 5XX -0.00024 -0.01041 0.00004 -0.00561 -0.00172 128 5YY 0.00395 0.01437 -0.00004 0.00570 0.00203 129 5ZZ 0.00088 0.00654 -0.00003 0.00072 0.00027 130 5XY 0.00903 0.01261 0.00001 0.00379 0.00458 131 5XZ -0.00003 -0.00004 -0.01389 -0.00003 -0.00003 132 5YZ 0.00001 0.00002 -0.00090 0.00003 0.00002 106 107 108 109 110 106 4PY 0.00595 107 4PZ 0.00000 0.02999 108 5XX -0.00147 0.00003 0.01446 109 5YY 0.00154 -0.00003 -0.01115 0.01320 110 5ZZ 0.00026 -0.00003 0.00384 0.00092 0.00834 111 5XY -0.00007 0.00001 0.00018 0.00000 0.00041 112 5XZ 0.00001 0.00789 -0.00002 0.00003 0.00000 113 5YZ -0.00002 0.00094 0.00000 0.00000 0.00000 114 12 Al 1S -0.00244 0.00000 0.00251 -0.00118 0.00068 115 2S 0.00667 -0.00001 -0.01037 0.00602 -0.00324 116 2PX -0.01292 0.00005 0.00986 -0.00570 0.00267 117 2PY -0.00167 0.00000 0.00191 -0.00138 -0.00084 118 2PZ -0.00001 -0.00187 0.00001 -0.00001 0.00001 119 3S -0.00429 0.00001 0.02156 -0.01392 0.00805 120 3PX 0.02245 -0.00009 -0.01981 0.01495 -0.00652 121 3PY 0.00886 -0.00003 -0.00235 -0.00008 0.00101 122 3PZ 0.00003 0.00947 -0.00003 0.00003 -0.00003 123 4S -0.00257 -0.00002 0.00658 -0.00649 0.00072 124 4PX 0.00437 0.00000 -0.00550 0.00467 -0.00136 125 4PY 0.00543 0.00000 -0.00243 0.00235 0.00012 126 4PZ 0.00000 0.00124 -0.00001 0.00001 -0.00001 127 5XX -0.00456 0.00002 0.00361 -0.00294 0.00120 128 5YY 0.00533 -0.00002 -0.00504 0.00386 -0.00236 129 5ZZ 0.00134 -0.00001 -0.00284 0.00169 -0.00112 130 5XY 0.00010 0.00001 -0.00132 0.00047 -0.00163 131 5XZ -0.00001 -0.01041 0.00001 -0.00001 0.00001 132 5YZ 0.00001 0.00167 -0.00001 0.00000 0.00000 111 112 113 114 115 111 5XY 0.01626 112 5XZ 0.00000 0.00251 113 5YZ -0.00002 -0.00057 0.00727 114 12 Al 1S 0.00036 0.00000 0.00000 2.12875 115 2S -0.00097 0.00000 -0.00002 -0.53414 2.21569 116 2PX 0.00254 0.00000 0.00003 -0.00031 0.00114 117 2PY 0.00107 0.00001 0.00002 -0.00073 0.00266 118 2PZ -0.00001 -0.00187 -0.00535 0.00000 0.00003 119 3S -0.00087 -0.00001 0.00005 -0.04619 -0.08970 120 3PX -0.00446 0.00001 -0.00006 0.00228 -0.01032 121 3PY -0.00521 -0.00001 -0.00002 0.00531 -0.02406 122 3PZ 0.00003 0.00480 0.01306 0.00002 -0.00010 123 4S -0.00036 -0.00002 0.00004 0.02978 -0.08143 124 4PX 0.00214 0.00001 -0.00002 -0.00110 -0.00206 125 4PY -0.00342 0.00001 -0.00003 -0.00257 -0.00481 126 4PZ 0.00002 0.00135 0.01046 0.00001 -0.00007 127 5XX 0.00061 0.00000 0.00001 0.02736 -0.03149 128 5YY -0.00074 0.00000 -0.00002 0.02841 -0.03588 129 5ZZ -0.00025 0.00000 -0.00001 0.02339 -0.01093 130 5XY 0.00475 0.00000 0.00000 0.00064 -0.00268 131 5XZ -0.00001 -0.00183 -0.00438 0.00000 -0.00002 132 5YZ 0.00000 -0.00051 -0.00038 0.00001 -0.00005 116 117 118 119 120 116 2PX 2.01473 117 2PY 0.00035 2.01539 118 2PZ 0.00002 0.00006 1.98450 119 3S -0.00378 -0.00883 -0.00005 0.52816 120 3PX -0.02280 -0.00300 -0.00005 0.02084 0.19824 121 3PY -0.00300 -0.02849 -0.00011 0.04864 0.00747 122 3PZ -0.00005 -0.00011 0.03006 0.00018 0.00012 123 4S -0.00451 -0.01050 -0.00007 0.07866 0.00750 124 4PX -0.02978 -0.00318 0.00000 0.01612 0.02145 125 4PY -0.00318 -0.03583 0.00001 0.03757 0.01793 126 4PZ 0.00001 0.00003 -0.03916 0.00013 0.00000 127 5XX 0.01595 0.00414 0.00003 -0.02038 -0.03976 128 5YY -0.01777 -0.00836 -0.00004 -0.01103 0.03982 129 5ZZ -0.00142 -0.00329 0.00001 -0.06270 0.00159 130 5XY 0.00718 -0.01948 -0.00004 0.00571 -0.01925 131 5XZ 0.00002 -0.00004 0.00220 0.00005 -0.00006 132 5YZ -0.00004 -0.00005 0.00512 0.00011 0.00009 121 122 123 124 125 121 3PY 0.21239 122 3PZ 0.00027 0.07026 123 4S 0.01748 0.00010 0.02359 124 4PX 0.01793 0.00002 0.00099 0.00872 125 4PY 0.05552 0.00004 0.00232 0.00709 0.02218 126 4PZ 0.00000 0.04334 0.00007 -0.00001 -0.00003 127 5XX -0.01193 -0.00008 -0.00281 -0.00371 -0.00809 128 5YY 0.01207 0.00008 -0.00040 0.00350 0.00759 129 5ZZ 0.00370 -0.00003 -0.00770 -0.00087 -0.00202 130 5XY 0.04362 0.00010 0.00146 0.00392 0.00974 131 5XZ 0.00009 -0.00505 0.00000 -0.00001 0.00003 132 5YZ 0.00010 -0.01176 0.00001 0.00003 0.00005 126 127 128 129 130 126 4PZ 0.03001 127 5XX -0.00002 0.01322 128 5YY 0.00002 -0.01099 0.01412 129 5ZZ -0.00003 0.00134 0.00342 0.00834 130 5XY 0.00003 0.00008 0.00046 0.00126 0.01646 131 5XZ -0.00314 0.00000 -0.00001 0.00000 0.00002 132 5YZ -0.00730 -0.00002 0.00002 0.00000 0.00001 131 132 131 5XZ 0.00658 132 5YZ -0.00178 0.00320 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20396 2 2S 0.14456 0.24092 3 3PX 0.00000 0.00000 0.00013 4 3PY 0.00000 0.00000 0.00000 0.00022 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 2 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 7 2S -0.00003 -0.00057 0.00000 0.00000 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2S 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 27 2S -0.00003 -0.00057 0.00000 0.00000 0.00000 28 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00027 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00086 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00018 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00010 -0.00141 0.00000 0.00000 0.00000 37 3PX -0.00039 -0.00456 0.00002 0.00000 0.00000 38 3PY -0.00009 -0.00124 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00027 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00102 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00010 -0.00141 0.00000 0.00000 0.00000 52 3PX -0.00001 -0.00018 0.00000 0.00000 0.00000 53 3PY -0.00047 -0.00561 0.00000 0.00003 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00009 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00001 0.00026 0.00000 0.00000 0.00000 77 2S -0.00117 -0.01027 -0.00002 -0.00003 0.00000 78 2PX -0.00065 -0.00244 0.00001 0.00000 0.00000 79 2PY -0.00117 -0.00438 0.00000 0.00002 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.03863 0.08080 0.00051 0.00092 0.00000 82 3PX 0.02489 0.04017 0.00000 0.00047 0.00000 83 3PY 0.04462 0.07201 0.00047 0.00025 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 85 4S 0.00768 0.01815 0.00004 0.00006 0.00000 86 4PX 0.00680 0.01457 -0.00003 0.00004 0.00000 87 4PY 0.01219 0.02613 0.00004 -0.00004 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 89 5XX -0.00243 -0.00551 0.00000 -0.00010 0.00000 90 5YY 0.00238 0.00497 -0.00006 0.00002 0.00000 91 5ZZ -0.00051 -0.00236 -0.00001 -0.00002 0.00000 92 5XY 0.01336 0.01113 0.00006 0.00015 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 94 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00006 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00010 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4S 0.00017 0.00097 0.00000 0.00000 0.00000 105 4PX 0.00039 0.00174 0.00000 0.00000 0.00000 106 4PY 0.00013 0.00058 0.00000 0.00000 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XX 0.00000 -0.00001 0.00000 0.00000 0.00000 109 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5XY 0.00000 0.00001 0.00000 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00006 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4S 0.00017 0.00097 0.00000 0.00000 0.00000 124 4PX 0.00003 0.00013 0.00000 0.00000 0.00000 125 4PY 0.00049 0.00220 0.00000 0.00000 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 5XY 0.00000 0.00001 0.00000 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.20822 7 2S 0.07824 0.07939 8 3PX 0.00000 0.00000 0.00090 9 3PY 0.00000 0.00000 0.00000 0.00062 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00057 11 3 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 12 2S -0.00007 -0.00057 0.00000 -0.00001 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00011 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00023 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00005 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S -0.00178 -0.00014 -0.00040 -0.00001 0.00000 47 2S 0.02783 0.00086 0.00475 0.00007 0.00000 48 2PX 0.08962 0.03657 0.00395 0.00021 0.00000 49 2PY 0.00126 0.00051 0.00021 0.00254 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00265 51 3S 0.03405 -0.01170 0.00305 0.00004 0.00000 52 3PX 0.07642 0.05194 0.00034 0.00007 0.00000 53 3PY 0.00107 0.00073 0.00007 0.00243 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00364 55 4XX 0.00401 0.00255 0.00012 0.00000 0.00000 56 4YY -0.00051 -0.00114 -0.00001 0.00000 0.00000 57 4ZZ -0.00106 -0.00104 -0.00009 0.00000 0.00000 58 4XY 0.00012 0.00002 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00011 0.00000 0.00000 0.00000 67 3PX 0.00001 0.00027 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 0.00039 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00194 -0.00726 -0.00004 0.00019 0.00000 82 3PX -0.00015 -0.00291 0.00002 0.00019 0.00000 83 3PY -0.00306 -0.00895 -0.00001 0.00023 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 85 4S -0.00147 -0.00186 -0.00003 0.00004 0.00000 86 4PX 0.00219 0.00285 0.00000 0.00002 0.00000 87 4PY -0.00097 -0.00044 -0.00003 0.00001 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00011 89 5XX 0.00052 0.00251 0.00000 -0.00003 0.00000 90 5YY -0.00048 -0.00246 0.00000 0.00001 0.00000 91 5ZZ 0.00001 0.00031 0.00000 0.00000 0.00000 92 5XY 0.00041 0.00050 0.00002 0.00008 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 101 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4S 0.00010 0.00020 0.00000 0.00000 0.00000 105 4PX 0.00034 0.00062 0.00001 0.00000 0.00000 106 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 115 2S 0.00000 0.00039 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00025 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00193 -0.00725 0.00000 0.00015 0.00000 120 3PX -0.00097 -0.00582 0.00010 0.00022 0.00000 121 3PY -0.00223 -0.00604 0.00004 0.00008 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 123 4S -0.00148 -0.00188 -0.00003 0.00003 0.00000 124 4PX 0.00237 0.00329 0.00001 0.00002 0.00000 125 4PY -0.00115 -0.00089 -0.00002 -0.00001 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00011 127 5XX 0.00082 0.00309 0.00001 -0.00001 0.00000 128 5YY -0.00033 -0.00184 0.00000 0.00000 0.00000 129 5ZZ 0.00001 0.00031 0.00000 0.00000 0.00000 130 5XY -0.00004 -0.00070 0.00005 0.00005 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001 11 12 13 14 15 11 3 H 1S 0.20396 12 2S 0.14456 0.24090 13 3PX 0.00000 0.00000 0.00006 14 3PY 0.00000 0.00000 0.00000 0.00028 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 4 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 17 2S -0.00003 -0.00057 0.00000 0.00000 0.00000 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00027 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00104 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00010 -0.00141 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 53 3PY -0.00048 -0.00583 0.00000 0.00003 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00009 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00027 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00064 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00040 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00010 -0.00141 0.00000 0.00000 0.00000 67 3PX -0.00029 -0.00327 0.00001 0.00001 0.00000 68 3PY -0.00019 -0.00252 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00006 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00017 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4S 0.00017 0.00097 0.00000 0.00000 0.00000 86 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 87 4PY 0.00052 0.00233 0.00000 0.00001 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00006 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00014 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4S 0.00017 0.00097 0.00000 0.00000 0.00000 105 4PX 0.00027 0.00121 0.00000 0.00000 0.00000 106 4PY 0.00025 0.00111 0.00000 0.00000 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XX 0.00000 -0.00001 0.00000 0.00000 0.00000 109 5YY 0.00000 0.00001 0.00000 0.00000 0.00000 110 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S 0.00001 0.00026 0.00000 0.00000 0.00000 115 2S -0.00117 -0.01027 -0.00001 -0.00005 0.00000 116 2PX -0.00028 -0.00106 0.00000 0.00000 0.00000 117 2PY -0.00154 -0.00576 0.00000 0.00002 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.03863 0.08083 0.00022 0.00121 0.00000 120 3PX 0.01082 0.01747 0.00002 0.00027 0.00000 121 3PY 0.05869 0.09471 0.00027 0.00063 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 123 4S 0.00767 0.01811 0.00002 0.00009 0.00000 124 4PX 0.00296 0.00634 -0.00001 0.00002 0.00000 125 4PY 0.01605 0.03438 0.00002 -0.00003 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 127 5XX -0.00301 -0.01060 0.00000 -0.00009 0.00000 128 5YY 0.00867 0.01482 -0.00002 0.00008 0.00000 129 5ZZ -0.00051 -0.00236 -0.00001 -0.00003 0.00000 130 5XY 0.00764 0.00636 -0.00003 0.00011 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 16 17 18 19 20 16 4 H 1S 0.20824 17 2S 0.07827 0.07946 18 3PX 0.00000 0.00000 0.00072 19 3PY 0.00000 0.00000 0.00000 0.00080 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00057 21 5 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 22 2S -0.00007 -0.00057 -0.00001 -0.00001 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00011 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 38 3PY 0.00001 0.00026 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00011 0.00000 0.00000 0.00000 52 3PX 0.00001 0.00019 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.00178 -0.00014 -0.00014 -0.00026 0.00000 62 2S 0.02782 0.00084 0.00172 0.00309 0.00000 63 2PX 0.03255 0.01329 -0.00033 0.00359 0.00000 64 2PY 0.05834 0.02382 0.00359 0.00008 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00265 66 3S 0.03404 -0.01174 0.00111 0.00199 0.00000 67 3PX 0.02775 0.01886 0.00063 0.00113 0.00000 68 3PY 0.04974 0.03381 0.00113 0.00002 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00364 70 4XX 0.00016 0.00002 0.00000 0.00002 0.00000 71 4YY 0.00148 0.00110 0.00003 0.00002 0.00000 72 4ZZ -0.00106 -0.00104 -0.00003 -0.00006 0.00000 73 4XY 0.00197 0.00031 0.00001 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 82 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4S 0.00010 0.00020 0.00000 0.00000 0.00000 86 4PX 0.00012 0.00022 0.00000 0.00000 0.00000 87 4PY 0.00022 0.00040 0.00000 0.00000 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 96 2S 0.00000 0.00039 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00041 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00194 -0.00727 0.00002 0.00014 0.00000 101 3PX -0.00021 -0.00042 -0.00003 0.00001 0.00000 102 3PY -0.00300 -0.01145 0.00003 0.00042 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 104 4S -0.00147 -0.00187 0.00000 0.00000 0.00000 105 4PX -0.00023 -0.00024 -0.00004 0.00000 0.00000 106 4PY 0.00146 0.00265 0.00001 0.00003 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00000 0.00011 108 5XX -0.00002 -0.00022 0.00000 0.00000 0.00000 109 5YY 0.00060 0.00114 0.00000 0.00010 0.00000 110 5ZZ 0.00001 0.00031 0.00000 0.00000 0.00000 111 5XY -0.00013 -0.00038 -0.00001 0.00001 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00002 114 12 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 115 2S 0.00000 0.00039 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00042 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00194 -0.00727 0.00019 -0.00004 0.00000 120 3PX -0.00360 -0.01236 0.00050 -0.00007 0.00000 121 3PY 0.00040 0.00049 0.00001 -0.00001 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 123 4S -0.00147 -0.00188 0.00002 -0.00001 0.00000 124 4PX 0.00048 0.00155 0.00004 -0.00002 0.00000 125 4PY 0.00074 0.00085 0.00000 -0.00002 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00011 127 5XX 0.00001 -0.00102 0.00011 0.00000 0.00000 128 5YY 0.00002 0.00051 -0.00001 0.00000 0.00000 129 5ZZ 0.00001 0.00031 0.00000 0.00000 0.00000 130 5XY 0.00042 0.00106 0.00001 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00002 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.20397 22 2S 0.14456 0.24088 23 3PX 0.00000 0.00000 0.00033 24 3PY 0.00000 0.00000 0.00000 0.00002 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 6 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 27 2S -0.00003 -0.00057 0.00000 0.00000 0.00000 28 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00027 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00090 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00014 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00010 -0.00141 0.00000 0.00000 0.00000 37 3PX -0.00043 -0.00524 0.00002 0.00000 0.00000 38 3PY -0.00006 -0.00055 0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00027 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00070 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00034 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00010 -0.00141 0.00000 0.00000 0.00000 67 3PX -0.00033 -0.00417 0.00001 0.00001 0.00000 68 3PY -0.00015 -0.00162 0.00001 0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00006 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00019 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4S 0.00017 0.00097 0.00000 0.00000 0.00000 86 4PX 0.00048 0.00214 0.00001 0.00000 0.00000 87 4PY 0.00004 0.00018 0.00000 0.00000 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5XX 0.00000 0.00001 0.00000 0.00000 0.00000 90 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 Al 1S 0.00001 0.00026 0.00000 0.00000 0.00000 96 2S -0.00117 -0.01027 -0.00005 0.00000 0.00000 97 2PX -0.00180 -0.00673 0.00002 0.00000 0.00000 98 2PY -0.00003 -0.00009 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.03864 0.08081 0.00141 0.00002 0.00000 101 3PX 0.06856 0.11062 0.00100 0.00003 0.00000 102 3PY 0.00096 0.00156 0.00003 0.00014 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 104 4S 0.00768 0.01813 0.00010 0.00000 0.00000 105 4PX 0.01873 0.04014 -0.00001 0.00000 0.00000 106 4PY 0.00026 0.00056 0.00000 0.00001 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 108 5XX 0.01450 0.02290 0.00017 0.00000 0.00000 109 5YY -0.00199 -0.01298 -0.00004 0.00000 0.00000 110 5ZZ -0.00051 -0.00236 -0.00003 0.00000 0.00000 111 5XY 0.00079 0.00066 0.00001 -0.00007 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00006 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 121 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4S 0.00017 0.00097 0.00000 0.00000 0.00000 124 4PX 0.00040 0.00175 0.00000 0.00000 0.00000 125 4PY 0.00013 0.00057 0.00000 0.00000 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 5XX 0.00000 0.00001 0.00000 0.00000 0.00000 128 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20823 27 2S 0.07825 0.07942 28 3PX 0.00000 0.00000 0.00066 29 3PY 0.00000 0.00000 0.00000 0.00086 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00057 31 7 N 1S -0.00178 -0.00014 -0.00006 -0.00034 0.00000 32 2S 0.02783 0.00085 0.00075 0.00407 0.00000 33 2PX 0.01415 0.00577 0.00091 0.00205 0.00000 34 2PY 0.07673 0.03131 0.00205 0.00191 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00265 36 3S 0.03403 -0.01173 0.00048 0.00261 0.00000 37 3PX 0.01207 0.00820 0.00154 0.00064 0.00000 38 3PY 0.06544 0.04448 0.00064 0.00007 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00364 40 4XX -0.00035 -0.00068 0.00000 0.00000 0.00000 41 4YY 0.00285 0.00193 0.00003 0.00006 0.00000 42 4ZZ -0.00106 -0.00104 -0.00001 -0.00008 0.00000 43 4XY 0.00113 0.00018 -0.00001 0.00003 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00011 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00016 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00011 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00001 0.00029 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 0.00039 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00038 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00194 -0.00726 0.00021 -0.00006 0.00000 82 3PX -0.00362 -0.01155 0.00043 -0.00008 0.00000 83 3PY 0.00042 -0.00031 0.00008 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 85 4S -0.00147 -0.00187 0.00003 -0.00002 0.00000 86 4PX -0.00030 0.00056 0.00003 -0.00003 0.00000 87 4PY 0.00152 0.00184 0.00001 -0.00001 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00011 89 5XX -0.00037 -0.00224 0.00007 0.00000 0.00000 90 5YY 0.00016 0.00133 -0.00003 0.00000 0.00000 91 5ZZ 0.00001 0.00031 0.00000 0.00000 0.00000 92 5XY 0.00066 0.00146 0.00005 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00002 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 96 2S 0.00000 0.00039 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00036 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00194 -0.00726 0.00008 0.00008 0.00000 101 3PX -0.00106 -0.00253 -0.00002 0.00003 0.00000 102 3PY -0.00215 -0.00933 0.00015 0.00027 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 104 4S -0.00147 -0.00187 0.00002 -0.00001 0.00000 105 4PX -0.00084 -0.00080 -0.00003 -0.00001 0.00000 106 4PY 0.00207 0.00320 0.00002 0.00002 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00000 0.00011 108 5XX -0.00010 -0.00086 0.00000 -0.00001 0.00000 109 5YY 0.00089 0.00259 0.00001 0.00005 0.00000 110 5ZZ 0.00001 0.00031 0.00000 0.00000 0.00000 111 5XY -0.00034 -0.00118 0.00000 0.00004 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00002 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 121 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4S 0.00010 0.00020 0.00000 0.00000 0.00000 124 4PX 0.00005 0.00010 0.00000 0.00000 0.00000 125 4PY 0.00029 0.00053 0.00000 0.00000 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.06102 32 2S -0.02595 0.38482 33 2PX 0.00000 0.00000 0.53670 34 2PY 0.00000 0.00000 0.00000 0.47900 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.55449 36 3S -0.03210 0.30978 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.15651 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13074 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.24392 40 4XX -0.00090 0.00145 0.00000 0.00000 0.00000 41 4YY -0.00080 -0.00062 0.00000 0.00000 0.00000 42 4ZZ -0.00054 -0.00774 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00003 -0.00014 -0.00009 0.00000 52 3PX 0.00000 -0.00011 -0.00023 -0.00019 0.00000 53 3PY 0.00000 -0.00004 -0.00008 -0.00005 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00003 0.00000 -0.00024 0.00000 67 3PX 0.00000 -0.00001 0.00000 -0.00003 0.00000 68 3PY 0.00000 -0.00014 0.00000 -0.00052 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00014 -0.00099 0.00000 0.00000 78 2PX 0.00000 -0.00042 -0.00183 -0.00001 0.00000 79 2PY 0.00000 0.00000 -0.00002 -0.00003 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 81 3S -0.00073 0.00846 0.03082 0.00008 0.00000 82 3PX -0.00231 0.02853 0.04629 0.00031 0.00000 83 3PY -0.00001 0.00010 0.00080 0.00269 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01031 85 4S 0.00023 -0.00326 0.00266 -0.00002 0.00000 86 4PX 0.00024 -0.00281 0.00055 -0.00012 0.00000 87 4PY 0.00000 -0.00003 -0.00008 0.00167 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00671 89 5XX -0.00071 0.00938 0.01258 0.00032 0.00000 90 5YY 0.00001 -0.00073 -0.00189 0.00008 0.00000 91 5ZZ 0.00000 -0.00029 -0.00097 0.00000 0.00000 92 5XY 0.00000 0.00005 0.00075 0.00454 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00659 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00008 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00014 -0.00042 -0.00057 0.00000 97 2PX 0.00000 -0.00018 -0.00019 -0.00053 0.00000 98 2PY 0.00000 -0.00025 -0.00061 -0.00056 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 100 3S -0.00073 0.00846 0.01303 0.01787 0.00000 101 3PX -0.00095 0.01185 0.00207 0.01655 0.00000 102 3PY -0.00138 0.01678 0.01991 0.01157 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.01031 104 4S 0.00023 -0.00326 0.00131 0.00133 0.00000 105 4PX 0.00009 -0.00103 -0.00080 0.00119 0.00000 106 4PY 0.00015 -0.00181 0.00150 0.00014 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00000 0.00671 108 5XX 0.00002 -0.00022 -0.00113 0.00036 0.00000 109 5YY -0.00004 0.00073 0.00502 -0.00124 0.00000 110 5ZZ 0.00000 -0.00029 -0.00042 -0.00054 0.00000 111 5XY -0.00068 0.00820 0.00375 0.00963 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00241 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00426 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 -0.00001 0.00000 0.00001 0.00000 120 3PX 0.00000 -0.00001 0.00000 0.00001 0.00000 121 3PY 0.00000 -0.00003 0.00001 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 123 4S -0.00001 0.00019 -0.00007 -0.00036 0.00000 124 4PX 0.00000 -0.00001 0.00003 -0.00010 0.00000 125 4PY 0.00000 -0.00006 -0.00010 -0.00074 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00061 127 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.42371 37 3PX 0.00000 0.17029 38 3PY 0.00000 0.00000 0.13385 39 3PZ 0.00000 0.00000 0.00000 0.39881 40 4XX 0.00206 0.00000 0.00000 0.00000 0.00039 41 4YY -0.00111 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00776 0.00000 0.00000 0.00000 0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00008 -0.00007 0.00000 0.00000 48 2PX -0.00016 -0.00019 -0.00020 0.00000 0.00000 49 2PY -0.00007 -0.00009 -0.00006 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 51 3S -0.00010 -0.00073 -0.00082 0.00000 0.00001 52 3PX -0.00126 -0.00104 -0.00150 0.00000 0.00003 53 3PY -0.00029 0.00014 -0.00027 0.00000 0.00004 54 3PZ 0.00000 0.00000 0.00000 -0.00178 0.00000 55 4XX 0.00002 0.00004 0.00003 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00002 0.00005 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00003 0.00000 -0.00015 0.00000 0.00000 63 2PX -0.00001 0.00000 -0.00002 0.00000 0.00000 64 2PY -0.00023 0.00001 -0.00053 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 66 3S -0.00010 0.00004 -0.00159 0.00000 0.00000 67 3PX -0.00009 0.00003 -0.00024 0.00000 0.00000 68 3PY -0.00146 0.00016 -0.00261 0.00000 -0.00001 69 3PZ 0.00000 0.00000 0.00000 -0.00178 0.00000 70 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 71 4YY 0.00004 0.00001 0.00015 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 10 Al 1S 0.00007 0.00026 0.00000 0.00000 0.00000 77 2S -0.00303 -0.01169 -0.00003 0.00000 -0.00003 78 2PX -0.00425 -0.00725 -0.00002 0.00000 0.00026 79 2PY 0.00000 -0.00008 -0.00054 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 81 3S 0.02189 0.06600 0.00013 0.00000 0.00187 82 3PX 0.05273 0.05323 0.00018 0.00000 -0.00010 83 3PY 0.00017 0.00104 0.00333 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 0.03404 0.00000 85 4S -0.00694 0.00713 -0.00004 0.00000 0.00028 86 4PX -0.00550 0.00011 -0.00029 0.00000 -0.00011 87 4PY -0.00014 -0.00016 0.00342 0.00000 0.00001 88 4PZ 0.00000 0.00000 0.00000 0.02492 0.00000 89 5XX 0.01584 0.01162 0.00037 0.00000 -0.00014 90 5YY -0.00516 -0.01005 0.00003 0.00000 0.00000 91 5ZZ -0.00208 -0.00582 0.00001 0.00000 -0.00005 92 5XY -0.00002 0.00057 0.00673 0.00000 -0.00002 93 5XZ 0.00000 0.00000 0.00000 0.01464 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00020 0.00000 95 11 Al 1S 0.00007 0.00011 0.00015 0.00000 0.00000 96 2S -0.00303 -0.00496 -0.00676 0.00000 -0.00001 97 2PX -0.00184 -0.00043 -0.00269 0.00000 0.00001 98 2PY -0.00241 -0.00311 -0.00168 0.00000 0.00002 99 2PZ 0.00000 0.00000 0.00000 -0.00164 0.00000 100 3S 0.02188 0.02808 0.03805 0.00000 0.00066 101 3PX 0.02203 -0.00133 0.02234 0.00000 -0.00017 102 3PY 0.03087 0.02820 0.00857 0.00000 0.00058 103 3PZ 0.00000 0.00000 0.00000 0.03405 0.00000 104 4S -0.00693 0.00340 0.00369 0.00000 0.00014 105 4PX -0.00153 -0.00273 0.00226 0.00000 -0.00012 106 4PY -0.00410 0.00313 0.00042 0.00000 0.00002 107 4PZ 0.00000 0.00000 0.00000 0.02492 0.00000 108 5XX -0.00011 -0.00218 0.00009 0.00000 0.00006 109 5YY 0.00079 0.00701 -0.00126 0.00000 -0.00022 110 5ZZ -0.00208 -0.00259 -0.00322 0.00000 -0.00001 111 5XY 0.00999 0.00087 0.00475 0.00000 0.00010 112 5XZ 0.00000 0.00000 0.00000 0.00515 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00970 0.00000 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00028 -0.00003 -0.00014 0.00000 0.00000 120 3PX -0.00002 0.00000 -0.00006 0.00000 0.00000 121 3PY -0.00011 -0.00006 -0.00027 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 123 4S 0.00008 -0.00019 -0.00102 0.00000 0.00002 124 4PX -0.00008 0.00012 -0.00033 0.00000 0.00002 125 4PY -0.00041 -0.00033 -0.00181 0.00000 0.00000 126 4PZ 0.00000 0.00000 0.00000 -0.00342 0.00000 127 5XX 0.00002 0.00001 0.00003 0.00000 0.00000 128 5YY -0.00003 -0.00002 0.00008 0.00000 0.00000 129 5ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 130 5XY -0.00004 0.00001 -0.00005 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 41 42 43 44 45 41 4YY 0.00049 42 4ZZ 0.00000 0.00059 43 4XY 0.00000 0.00000 0.00030 44 4XZ 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00002 0.00000 0.00000 52 3PX 0.00002 0.00000 0.00003 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00004 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00016 0.00000 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00050 -0.00025 -0.00002 0.00000 0.00000 82 3PX -0.00046 -0.00021 -0.00004 0.00000 0.00000 83 3PY -0.00001 -0.00001 0.00034 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00007 0.00000 85 4S -0.00016 0.00008 0.00000 0.00000 0.00000 86 4PX 0.00006 0.00010 0.00000 0.00000 0.00000 87 4PY 0.00001 -0.00001 0.00001 0.00000 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 89 5XX -0.00013 -0.00010 -0.00004 0.00000 0.00000 90 5YY 0.00004 0.00001 -0.00002 0.00000 0.00000 91 5ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 92 5XY 0.00000 -0.00001 -0.00026 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00002 0.00000 -0.00003 0.00000 0.00000 97 2PX 0.00006 0.00000 0.00003 0.00000 0.00000 98 2PY 0.00006 0.00000 0.00007 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00020 -0.00025 0.00049 0.00000 0.00000 101 3PX 0.00015 -0.00003 0.00001 0.00000 0.00000 102 3PY -0.00093 -0.00019 0.00007 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00003 0.00004 104 4S -0.00004 0.00008 0.00002 0.00000 0.00000 105 4PX 0.00001 0.00011 0.00000 0.00000 0.00000 106 4PY 0.00005 -0.00002 0.00000 0.00000 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00001 0.00001 108 5XX -0.00025 0.00003 0.00002 0.00000 0.00000 109 5YY 0.00015 -0.00006 -0.00009 0.00000 0.00000 110 5ZZ -0.00001 0.00002 -0.00002 0.00000 0.00000 111 5XY -0.00040 -0.00008 0.00006 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 113 5YZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4S 0.00000 -0.00002 0.00000 0.00000 0.00000 124 4PX -0.00001 -0.00001 0.00000 0.00000 0.00000 125 4PY 0.00005 -0.00004 0.00000 0.00000 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 127 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8 N 1S 2.06101 47 2S -0.02595 0.38482 48 2PX 0.00000 0.00000 0.46710 49 2PY 0.00000 0.00000 0.00000 0.54858 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.55449 51 3S -0.03210 0.30979 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12542 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.16183 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.24391 55 4XX -0.00078 -0.00104 0.00000 0.00000 0.00000 56 4YY -0.00092 0.00187 0.00000 0.00000 0.00000 57 4ZZ -0.00054 -0.00774 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00003 -0.00021 -0.00003 0.00000 67 3PX 0.00000 -0.00011 -0.00036 -0.00005 0.00000 68 3PY 0.00000 -0.00004 -0.00013 -0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00014 -0.00011 -0.00088 0.00000 78 2PX 0.00000 -0.00005 0.00000 -0.00029 0.00000 79 2PY 0.00000 -0.00037 -0.00023 -0.00137 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 81 3S -0.00073 0.00846 0.00344 0.02745 0.00000 82 3PX -0.00028 0.00334 -0.00015 0.01000 0.00000 83 3PY -0.00205 0.02529 0.00774 0.03248 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01031 85 4S 0.00023 -0.00327 0.00016 0.00248 0.00000 86 4PX 0.00003 -0.00043 0.00166 0.00020 0.00000 87 4PY 0.00021 -0.00242 -0.00001 0.00017 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00671 89 5XX 0.00007 -0.00137 0.00088 -0.00258 0.00000 90 5YY -0.00052 0.00688 0.00442 0.00417 0.00000 91 5ZZ 0.00000 -0.00029 -0.00010 -0.00087 0.00000 92 5XY -0.00026 0.00319 0.00038 0.00912 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00101 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00566 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 -0.00001 0.00001 0.00000 0.00000 101 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 104 4S -0.00001 0.00019 -0.00042 -0.00001 0.00000 105 4PX 0.00000 -0.00006 -0.00100 -0.00001 0.00000 106 4PY 0.00000 0.00000 -0.00001 0.00010 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00061 108 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00014 -0.00030 -0.00069 0.00000 116 2PX 0.00000 -0.00013 -0.00010 -0.00055 0.00000 117 2PY 0.00000 -0.00029 -0.00047 -0.00076 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 119 3S -0.00073 0.00846 0.00917 0.02171 0.00000 120 3PX -0.00072 0.00871 0.00037 0.01850 0.00000 121 3PY -0.00160 0.01991 0.01532 0.01588 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.01031 123 4S 0.00023 -0.00325 0.00060 0.00205 0.00000 124 4PX 0.00008 -0.00101 0.00097 0.00090 0.00000 125 4PY 0.00016 -0.00183 0.00061 -0.00045 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00671 127 5XX 0.00010 -0.00144 -0.00016 -0.00027 0.00000 128 5YY -0.00024 0.00324 0.00527 -0.00163 0.00000 129 5ZZ 0.00000 -0.00029 -0.00027 -0.00069 0.00000 130 5XY -0.00057 0.00690 0.00179 0.01138 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00236 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00431 51 52 53 54 55 51 3S 0.42371 52 3PX 0.00000 0.12635 53 3PY 0.00000 0.00000 0.17782 54 3PZ 0.00000 0.00000 0.00000 0.39880 55 4XX -0.00177 0.00000 0.00000 0.00000 0.00062 56 4YY 0.00271 0.00000 0.00000 0.00000 -0.00004 57 4ZZ -0.00777 0.00000 0.00000 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00003 -0.00014 -0.00001 0.00000 0.00000 63 2PX -0.00019 -0.00039 -0.00003 0.00000 0.00000 64 2PY -0.00004 -0.00012 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 66 3S -0.00010 -0.00151 -0.00004 0.00000 0.00003 67 3PX -0.00111 -0.00188 0.00023 0.00000 0.00010 68 3PY -0.00044 -0.00101 -0.00001 0.00000 0.00001 69 3PZ 0.00000 0.00000 0.00000 -0.00178 0.00000 70 4XX 0.00003 0.00009 0.00004 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00007 0.00003 0.00024 0.00000 0.00000 77 2S -0.00303 -0.00129 -0.01043 0.00000 0.00001 78 2PX -0.00044 -0.00011 -0.00141 0.00000 0.00000 79 2PY -0.00382 -0.00113 -0.00524 0.00000 0.00002 80 2PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 81 3S 0.02188 0.00723 0.05891 0.00000 -0.00053 82 3PX 0.00607 -0.00173 0.01367 0.00000 -0.00018 83 3PY 0.04683 0.00972 0.03613 0.00000 -0.00050 84 3PZ 0.00000 0.00000 0.00000 0.03404 0.00000 85 4S -0.00695 0.00051 0.00658 0.00000 -0.00018 86 4PX -0.00119 0.00376 0.00037 0.00000 0.00004 87 4PY -0.00445 -0.00022 -0.00083 0.00000 0.00006 88 4PZ 0.00000 0.00000 0.00000 0.02492 0.00000 89 5XX -0.00532 0.00013 -0.00633 0.00000 0.00007 90 5YY 0.01239 0.00508 0.00353 0.00000 -0.00036 91 5ZZ -0.00208 -0.00055 -0.00525 0.00000 0.00001 92 5XY 0.00359 0.00101 0.00586 0.00000 0.00002 93 5XZ 0.00000 0.00000 0.00000 0.00240 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.01244 0.00000 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00028 -0.00017 0.00000 0.00000 0.00000 101 3PX -0.00013 -0.00038 -0.00001 0.00000 0.00001 102 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 104 4S 0.00008 -0.00119 -0.00002 0.00000 -0.00001 105 4PX -0.00047 -0.00250 -0.00003 0.00000 0.00004 106 4PY -0.00001 -0.00003 0.00022 0.00000 0.00000 107 4PZ 0.00000 0.00000 0.00000 -0.00342 0.00000 108 5XX -0.00006 0.00006 0.00000 0.00000 0.00000 109 5YY 0.00001 0.00003 0.00000 0.00000 0.00000 110 5ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 111 5XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S 0.00007 0.00007 0.00019 0.00000 0.00000 115 2S -0.00303 -0.00346 -0.00825 0.00000 0.00002 116 2PX -0.00122 -0.00010 -0.00277 0.00000 0.00001 117 2PY -0.00304 -0.00237 -0.00266 0.00000 0.00004 118 2PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 119 3S 0.02186 0.01945 0.04667 0.00000 -0.00034 120 3PX 0.01596 -0.00331 0.02569 0.00000 -0.00051 121 3PY 0.03692 0.02013 0.01528 0.00000 -0.00026 122 3PZ 0.00000 0.00000 0.00000 0.03404 0.00000 123 4S -0.00692 0.00172 0.00538 0.00000 -0.00015 124 4PX -0.00247 0.00240 0.00182 0.00000 0.00005 125 4PY -0.00315 0.00100 -0.00214 0.00000 0.00005 126 4PZ 0.00000 0.00000 0.00000 0.02493 0.00000 127 5XX -0.00406 -0.00103 0.00002 0.00000 0.00011 128 5YY 0.00659 0.00635 -0.00217 0.00000 -0.00045 129 5ZZ -0.00208 -0.00160 -0.00421 0.00000 0.00000 130 5XY 0.00814 -0.00024 0.00635 0.00000 -0.00009 131 5XZ 0.00000 0.00000 0.00000 0.00546 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00938 0.00000 56 57 58 59 60 56 4YY 0.00048 57 4ZZ 0.00003 0.00059 58 4XY 0.00000 0.00000 0.00015 59 4XZ 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00001 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00003 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00016 0.00000 0.00006 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00178 -0.00025 0.00010 0.00000 0.00000 82 3PX 0.00020 -0.00007 0.00016 0.00000 0.00000 83 3PY 0.00007 -0.00016 -0.00004 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00001 0.00006 85 4S 0.00030 0.00008 0.00000 0.00000 0.00000 86 4PX 0.00002 -0.00004 0.00001 0.00000 0.00000 87 4PY -0.00016 0.00013 0.00000 0.00000 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 89 5XX -0.00011 0.00000 -0.00004 0.00000 0.00000 90 5YY 0.00015 -0.00004 -0.00015 0.00000 0.00000 91 5ZZ -0.00004 0.00002 -0.00001 0.00000 0.00000 92 5XY -0.00015 -0.00007 -0.00001 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 94 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4S 0.00002 -0.00002 0.00000 0.00000 0.00000 105 4PX 0.00002 -0.00004 0.00000 0.00000 0.00000 106 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 108 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 116 2PX 0.00004 0.00000 0.00004 0.00000 0.00000 117 2PY 0.00007 0.00000 0.00007 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00136 -0.00025 0.00033 0.00000 0.00000 120 3PX 0.00051 -0.00012 -0.00002 0.00000 0.00000 121 3PY -0.00006 -0.00010 0.00004 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00002 0.00004 123 4S 0.00026 0.00008 0.00001 0.00000 0.00000 124 4PX 0.00002 -0.00004 0.00000 0.00000 0.00000 125 4PY -0.00016 0.00014 0.00000 0.00000 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 127 5XX -0.00024 -0.00001 0.00000 0.00000 0.00000 128 5YY 0.00018 0.00001 -0.00005 0.00000 0.00000 129 5ZZ -0.00003 0.00002 -0.00002 0.00000 0.00000 130 5XY -0.00003 -0.00010 -0.00001 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 9 N 1S 2.06101 62 2S -0.02595 0.38484 63 2PX 0.00000 0.00000 0.51972 64 2PY 0.00000 0.00000 0.00000 0.49599 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.55450 66 3S -0.03210 0.30979 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.14891 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.13829 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.24391 70 4XX -0.00087 0.00084 0.00000 0.00000 0.00000 71 4YY -0.00083 0.00000 0.00000 0.00000 0.00000 72 4ZZ -0.00054 -0.00773 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 83 3PY 0.00000 -0.00002 0.00001 -0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 85 4S -0.00001 0.00019 -0.00015 -0.00027 0.00000 86 4PX 0.00000 -0.00002 -0.00012 -0.00018 0.00000 87 4PY 0.00000 -0.00004 -0.00018 -0.00044 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00061 89 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00014 -0.00020 -0.00079 0.00000 97 2PX 0.00000 -0.00009 -0.00001 -0.00033 0.00000 98 2PY 0.00000 -0.00034 -0.00039 -0.00115 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 100 3S -0.00073 0.00846 0.00635 0.02455 0.00000 101 3PX -0.00045 0.00571 -0.00028 0.00993 0.00000 102 3PY -0.00187 0.02293 0.01262 0.02782 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.01031 104 4S 0.00023 -0.00327 0.00070 0.00194 0.00000 105 4PX 0.00004 -0.00045 -0.00032 0.00105 0.00000 106 4PY 0.00020 -0.00240 0.00130 -0.00001 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00000 0.00671 108 5XX 0.00007 -0.00115 0.00082 -0.00289 0.00000 109 5YY -0.00031 0.00428 0.00542 0.00317 0.00000 110 5ZZ 0.00000 -0.00029 -0.00021 -0.00075 0.00000 111 5XY -0.00047 0.00558 -0.00001 0.00988 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00105 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00562 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00014 -0.00096 -0.00003 0.00000 116 2PX 0.00000 -0.00041 -0.00175 -0.00007 0.00000 117 2PY 0.00000 -0.00001 -0.00005 -0.00002 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 119 3S -0.00073 0.00846 0.02987 0.00101 0.00000 120 3PX -0.00226 0.02776 0.04446 0.00220 0.00000 121 3PY -0.00007 0.00087 0.00110 0.00232 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.01031 123 4S 0.00023 -0.00326 0.00249 0.00015 0.00000 124 4PX 0.00023 -0.00280 0.00035 0.00044 0.00000 125 4PY 0.00001 -0.00004 0.00034 0.00089 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00671 127 5XX -0.00063 0.00839 0.01181 0.00107 0.00000 128 5YY 0.00002 -0.00082 -0.00233 0.00037 0.00000 129 5ZZ 0.00000 -0.00029 -0.00093 -0.00004 0.00000 130 5XY -0.00010 0.00113 0.00178 0.00368 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00658 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00009 66 67 68 69 70 66 3S 0.42370 67 3PX 0.00000 0.15954 68 3PY 0.00000 0.00000 0.14451 69 3PZ 0.00000 0.00000 0.00000 0.39878 70 4XX 0.00113 0.00000 0.00000 0.00000 0.00032 71 4YY -0.00017 0.00000 0.00000 0.00000 0.00004 72 4ZZ -0.00776 0.00000 0.00000 0.00000 0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00028 -0.00006 -0.00011 0.00000 0.00000 82 3PX -0.00005 -0.00003 -0.00011 0.00000 0.00000 83 3PY -0.00009 -0.00011 -0.00015 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 85 4S 0.00008 -0.00043 -0.00077 0.00000 0.00001 86 4PX -0.00017 -0.00020 -0.00058 0.00000 0.00003 87 4PY -0.00031 -0.00058 -0.00100 0.00000 -0.00001 88 4PZ 0.00000 0.00000 0.00000 -0.00342 0.00000 89 5XX 0.00002 0.00003 0.00002 0.00000 0.00000 90 5YY 0.00000 -0.00001 0.00007 0.00000 0.00000 91 5ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 92 5XY -0.00007 -0.00001 -0.00005 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 95 11 Al 1S 0.00007 0.00006 0.00021 0.00000 0.00000 96 2S -0.00303 -0.00242 -0.00929 0.00000 0.00000 97 2PX -0.00091 0.00000 -0.00171 0.00000 0.00000 98 2PY -0.00334 -0.00205 -0.00414 0.00000 0.00001 99 2PZ 0.00000 0.00000 0.00000 -0.00164 0.00000 100 3S 0.02187 0.01375 0.05237 0.00000 0.00014 101 3PX 0.01064 -0.00278 0.01366 0.00000 -0.00012 102 3PY 0.04226 0.01837 0.02853 0.00000 0.00029 103 3PZ 0.00000 0.00000 0.00000 0.03404 0.00000 104 4S -0.00695 0.00179 0.00530 0.00000 0.00003 105 4PX -0.00049 -0.00152 0.00209 0.00000 -0.00007 106 4PY -0.00515 0.00279 -0.00029 0.00000 0.00002 107 4PZ 0.00000 0.00000 0.00000 0.02493 0.00000 108 5XX -0.00332 -0.00021 -0.00655 0.00000 0.00002 109 5YY 0.00702 0.00662 0.00344 0.00000 -0.00007 110 5ZZ -0.00208 -0.00130 -0.00450 0.00000 0.00000 111 5XY 0.00698 0.00029 0.00569 0.00000 0.00004 112 5XZ 0.00000 0.00000 0.00000 0.00216 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.01268 0.00000 114 12 Al 1S 0.00007 0.00025 0.00001 0.00000 0.00000 115 2S -0.00303 -0.01132 -0.00039 0.00000 -0.00002 116 2PX -0.00410 -0.00681 -0.00040 0.00000 0.00026 117 2PY -0.00016 -0.00026 -0.00043 0.00000 0.00001 118 2PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 119 3S 0.02185 0.06387 0.00224 0.00000 0.00154 120 3PX 0.05126 0.05020 0.00355 0.00000 -0.00054 121 3PY 0.00164 0.00162 0.00241 0.00000 0.00011 122 3PZ 0.00000 0.00000 0.00000 0.03404 0.00000 123 4S -0.00693 0.00674 0.00037 0.00000 0.00021 124 4PX -0.00572 -0.00003 0.00099 0.00000 -0.00005 125 4PY 0.00009 0.00071 0.00141 0.00000 -0.00001 126 4PZ 0.00000 0.00000 0.00000 0.02493 0.00000 127 5XX 0.01388 0.01131 0.00121 0.00000 -0.00024 128 5YY -0.00473 -0.01027 0.00014 0.00000 0.00002 129 5ZZ -0.00208 -0.00557 -0.00024 0.00000 -0.00004 130 5XY 0.00152 0.00096 0.00593 0.00000 -0.00006 131 5XZ 0.00000 0.00000 0.00000 0.01472 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00012 0.00000 71 72 73 74 75 71 4YY 0.00036 72 4ZZ 0.00001 0.00059 73 4XY 0.00000 0.00000 0.00043 74 4XZ 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4S 0.00000 -0.00002 0.00000 0.00000 0.00000 86 4PX -0.00002 -0.00002 0.00000 0.00000 0.00000 87 4PY 0.00005 -0.00003 0.00000 0.00000 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 97 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00016 0.00000 0.00005 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00082 -0.00024 0.00039 0.00000 0.00000 101 3PX 0.00029 0.00000 0.00002 0.00000 0.00000 102 3PY -0.00098 -0.00023 0.00022 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00001 0.00006 104 4S 0.00007 0.00008 0.00002 0.00000 0.00000 105 4PX -0.00001 0.00008 0.00001 0.00000 0.00000 106 4PY 0.00002 0.00001 0.00000 0.00000 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 108 5XX -0.00004 0.00002 -0.00001 0.00000 0.00000 109 5YY 0.00000 -0.00010 -0.00011 0.00000 0.00000 110 5ZZ -0.00003 0.00002 -0.00002 0.00000 0.00000 111 5XY -0.00040 -0.00003 0.00000 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 113 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00030 -0.00024 0.00011 0.00000 0.00000 120 3PX -0.00018 -0.00024 0.00012 0.00000 0.00000 121 3PY -0.00002 0.00001 0.00023 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00007 0.00000 123 4S -0.00009 0.00008 0.00000 0.00000 0.00000 124 4PX 0.00004 0.00007 0.00000 0.00000 0.00000 125 4PY -0.00002 0.00003 0.00001 0.00000 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 127 5XX -0.00002 -0.00012 0.00002 0.00000 0.00000 128 5YY 0.00001 0.00001 0.00002 0.00000 0.00000 129 5ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 130 5XY 0.00000 0.00001 -0.00032 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 77 78 79 80 76 10 Al 1S 2.12875 77 2S -0.13139 2.21570 78 2PX 0.00000 0.00000 2.01493 79 2PY 0.00000 0.00000 0.00000 2.01520 80 2PZ 0.00000 0.00000 0.00000 0.00000 1.98450 81 3S -0.00024 -0.02354 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00624 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.00683 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00766 85 4S 0.00077 -0.01818 0.00000 0.00000 0.00000 86 4PX 0.00000 0.00000 -0.00201 0.00000 0.00000 87 4PY 0.00000 0.00000 0.00000 -0.00217 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00250 89 5XX 0.00004 -0.00452 0.00000 0.00000 0.00000 90 5YY 0.00005 -0.00477 0.00000 0.00000 0.00000 91 5ZZ 0.00004 -0.00151 0.00000 0.00000 0.00000 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00006 0.00006 0.00000 0.00000 101 3PX 0.00000 0.00007 0.00004 -0.00001 0.00000 102 3PY 0.00000 0.00006 0.00008 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 104 4S -0.00001 0.00022 0.00021 0.00001 0.00000 105 4PX -0.00002 0.00037 0.00017 0.00000 0.00000 106 4PY -0.00001 0.00020 0.00015 0.00001 0.00000 107 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 108 5XX 0.00000 -0.00001 -0.00001 0.00000 0.00000 109 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00006 0.00000 0.00006 0.00000 120 3PX 0.00000 0.00001 0.00001 0.00002 0.00000 121 3PY 0.00000 0.00012 -0.00001 0.00008 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 123 4S -0.00001 0.00022 -0.00001 0.00023 0.00000 124 4PX 0.00000 0.00004 0.00003 0.00003 0.00000 125 4PY -0.00003 0.00053 -0.00001 0.00027 0.00000 126 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 127 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 5YY 0.00000 -0.00001 0.00000 -0.00001 0.00000 129 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.52818 82 3PX 0.00000 0.20241 83 3PY 0.00000 0.00000 0.20823 84 3PZ 0.00000 0.00000 0.00000 0.07025 85 4S 0.06581 0.00000 0.00000 0.00000 0.02357 86 4PX 0.00000 0.02075 0.00000 0.00000 0.00000 87 4PY 0.00000 0.00000 0.03000 0.00000 0.00000 88 4PZ 0.00000 0.00000 0.00000 0.02860 0.00000 89 5XX -0.01294 0.00000 0.00000 0.00000 -0.00123 90 5YY -0.01011 0.00000 0.00000 0.00000 -0.00065 91 5ZZ -0.04598 0.00000 0.00000 0.00000 -0.00450 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 96 2S 0.00006 0.00015 -0.00002 0.00000 0.00022 97 2PX 0.00004 0.00007 -0.00003 0.00000 0.00016 98 2PY 0.00002 0.00006 0.00000 0.00000 0.00006 99 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 3S -0.00331 -0.00514 0.00090 0.00000 0.00113 101 3PX -0.00203 -0.00235 0.00150 0.00000 -0.00548 102 3PY -0.00222 -0.00437 -0.00003 0.00000 -0.00075 103 3PZ 0.00000 0.00000 0.00000 0.00105 0.00000 104 4S 0.00112 -0.00503 -0.00119 0.00000 0.00259 105 4PX 0.00104 -0.00395 -0.00159 0.00000 -0.00259 106 4PY -0.00080 -0.00321 0.00008 0.00000 -0.00027 107 4PZ 0.00000 0.00000 0.00000 0.00134 0.00000 108 5XX 0.00126 0.00235 -0.00003 0.00000 0.00088 109 5YY -0.00029 -0.00083 0.00002 0.00000 -0.00063 110 5ZZ 0.00012 0.00021 -0.00004 0.00000 0.00007 111 5XY -0.00037 -0.00030 0.00004 0.00000 -0.00014 112 5XZ 0.00000 0.00000 0.00000 0.00023 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00015 0.00000 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 115 2S 0.00006 -0.00001 0.00014 0.00000 0.00022 116 2PX 0.00001 0.00001 0.00001 0.00000 0.00001 117 2PY 0.00005 -0.00002 0.00010 0.00000 0.00021 118 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 119 3S -0.00331 0.00044 -0.00469 0.00000 0.00113 120 3PX -0.00056 -0.00084 -0.00110 0.00000 -0.00001 121 3PY -0.00368 0.00080 -0.00411 0.00000 -0.00621 122 3PZ 0.00000 0.00000 0.00000 0.00105 0.00000 123 4S 0.00113 -0.00016 -0.00607 0.00000 0.00259 124 4PX -0.00027 -0.00080 -0.00068 0.00000 0.00002 125 4PY 0.00051 -0.00016 -0.00703 0.00000 -0.00288 126 4PZ 0.00000 0.00000 0.00000 0.00134 0.00000 127 5XX -0.00007 0.00000 -0.00039 0.00000 -0.00031 128 5YY 0.00088 -0.00005 0.00227 0.00000 0.00050 129 5ZZ 0.00012 -0.00002 0.00019 0.00000 0.00007 130 5XY -0.00022 -0.00025 -0.00033 0.00000 -0.00008 131 5XZ 0.00000 0.00000 0.00000 0.00003 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00035 0.00000 86 87 88 89 90 86 4PX 0.01266 87 4PY 0.00000 0.01821 88 4PZ 0.00000 0.00000 0.02999 89 5XX 0.00000 0.00000 0.00000 0.01335 90 5YY 0.00000 0.00000 0.00000 -0.00362 0.01373 91 5ZZ 0.00000 0.00000 0.00000 0.00065 0.00094 92 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 Al 1S -0.00003 0.00000 0.00000 0.00000 0.00000 96 2S 0.00059 -0.00002 0.00000 0.00000 0.00000 97 2PX 0.00018 -0.00001 0.00000 0.00000 0.00000 98 2PY 0.00014 0.00001 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 100 3S -0.00062 0.00087 0.00000 -0.00037 0.00033 101 3PX -0.00543 -0.00061 0.00000 0.00029 0.00011 102 3PY -0.00223 -0.00041 0.00000 -0.00031 0.00007 103 3PZ 0.00000 0.00000 0.00134 0.00000 0.00000 104 4S -0.00223 -0.00062 0.00000 -0.00054 0.00040 105 4PX -0.00275 -0.00123 0.00000 -0.00017 0.00029 106 4PY -0.00083 0.00081 0.00000 -0.00059 0.00034 107 4PZ 0.00000 0.00000 0.00045 0.00000 0.00000 108 5XX 0.00129 0.00037 0.00000 0.00024 -0.00013 109 5YY -0.00100 -0.00019 0.00000 -0.00008 0.00001 110 5ZZ 0.00030 -0.00004 0.00000 0.00000 0.00000 111 5XY -0.00023 -0.00009 0.00000 0.00005 0.00000 112 5XZ 0.00000 0.00000 0.00026 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00029 0.00000 0.00000 114 12 Al 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 115 2S -0.00003 0.00060 0.00000 0.00000 0.00000 116 2PX 0.00003 0.00003 0.00000 0.00000 0.00000 117 2PY -0.00002 0.00028 0.00000 0.00000 -0.00001 118 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 119 3S 0.00027 -0.00002 0.00000 0.00006 0.00029 120 3PX -0.00109 -0.00024 0.00000 0.00000 0.00002 121 3PY 0.00029 -0.00764 0.00000 -0.00016 0.00136 122 3PZ 0.00000 0.00000 0.00134 0.00000 0.00000 123 4S -0.00010 -0.00276 0.00000 0.00000 0.00001 124 4PX 0.00062 -0.00004 0.00000 0.00007 -0.00014 125 4PY -0.00017 -0.00441 0.00000 -0.00016 0.00040 126 4PZ 0.00000 0.00000 0.00045 0.00000 0.00000 127 5XX -0.00006 -0.00058 0.00000 0.00001 -0.00004 128 5YY 0.00012 0.00095 0.00000 -0.00005 0.00031 129 5ZZ -0.00002 0.00028 0.00000 0.00000 -0.00001 130 5XY -0.00018 -0.00012 0.00000 0.00000 0.00003 131 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00047 0.00000 0.00000 91 92 93 94 95 91 5ZZ 0.00834 92 5XY 0.00000 0.01664 93 5XZ 0.00000 0.00000 0.00559 94 5YZ 0.00000 0.00000 0.00000 0.00419 95 11 Al 1S 0.00000 0.00000 0.00000 0.00000 2.12875 96 2S 0.00000 0.00000 0.00000 0.00000 -0.13139 97 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00012 0.00064 0.00000 0.00000 -0.00024 101 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 102 3PY 0.00009 0.00011 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00041 -0.00003 0.00000 104 4S 0.00007 0.00024 0.00000 0.00000 0.00077 105 4PX 0.00013 0.00032 0.00000 0.00000 0.00000 106 4PY 0.00012 -0.00004 0.00000 0.00000 0.00000 107 4PZ 0.00000 0.00000 0.00067 -0.00012 0.00000 108 5XX -0.00003 -0.00010 0.00000 0.00000 0.00005 109 5YY 0.00000 0.00000 0.00000 0.00000 0.00004 110 5ZZ 0.00000 -0.00002 0.00000 0.00000 0.00004 111 5XY 0.00001 0.00010 0.00000 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00004 0.00000 0.00000 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00012 0.00024 0.00000 0.00000 0.00000 120 3PX 0.00002 -0.00037 0.00000 0.00000 0.00000 121 3PY 0.00015 0.00040 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 -0.00002 0.00040 0.00000 123 4S 0.00007 0.00009 0.00000 0.00000 -0.00001 124 4PX 0.00003 -0.00016 0.00000 0.00000 -0.00002 125 4PY 0.00022 0.00013 0.00000 0.00000 -0.00001 126 4PZ 0.00000 0.00000 -0.00006 0.00061 0.00000 127 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 5YY -0.00002 -0.00004 0.00000 0.00000 0.00000 129 5ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 130 5XY 0.00000 -0.00012 0.00000 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00001 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00010 0.00000 96 97 98 99 100 96 2S 2.21570 97 2PX 0.00000 2.01554 98 2PY 0.00000 0.00000 2.01460 99 2PZ 0.00000 0.00000 0.00000 1.98450 100 3S -0.02354 0.00000 0.00000 0.00000 0.52816 101 3PX 0.00000 -0.00756 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 -0.00552 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00766 0.00000 104 4S -0.01818 0.00000 0.00000 0.00000 0.06582 105 4PX 0.00000 -0.00237 0.00000 0.00000 0.00000 106 4PY 0.00000 0.00000 -0.00182 0.00000 0.00000 107 4PZ 0.00000 0.00000 0.00000 -0.00250 0.00000 108 5XX -0.00508 0.00000 0.00000 0.00000 -0.00667 109 5YY -0.00422 0.00000 0.00000 0.00000 -0.01637 110 5ZZ -0.00151 0.00000 0.00000 0.00000 -0.04598 111 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00006 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00006 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00006 0.00002 0.00004 0.00000 -0.00331 120 3PX 0.00014 0.00004 0.00010 0.00000 -0.00478 121 3PY -0.00001 -0.00002 -0.00001 0.00000 0.00054 122 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 123 4S 0.00022 0.00011 0.00011 0.00000 0.00112 124 4PX 0.00051 0.00008 0.00022 0.00000 -0.00095 125 4PY 0.00006 0.00002 0.00000 0.00000 0.00119 126 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 127 5XX 0.00000 0.00000 0.00000 0.00000 -0.00061 128 5YY 0.00000 0.00000 0.00000 0.00000 0.00070 129 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00012 130 5XY 0.00000 0.00000 0.00000 0.00000 0.00051 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3PX 0.21533 102 3PY 0.00000 0.19535 103 3PZ 0.00000 0.00000 0.07026 104 4S 0.00000 0.00000 0.00000 0.02357 105 4PX 0.04125 0.00000 0.00000 0.00000 0.02493 106 4PY 0.00000 0.00953 0.00000 0.00000 0.00000 107 4PZ 0.00000 0.00000 0.02860 0.00000 0.00000 108 5XX 0.00000 0.00000 0.00000 0.00006 0.00000 109 5YY 0.00000 0.00000 0.00000 -0.00194 0.00000 110 5ZZ 0.00000 0.00000 0.00000 -0.00450 0.00000 111 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 115 2S 0.00003 0.00010 0.00000 0.00022 0.00022 116 2PX 0.00000 0.00011 0.00000 0.00017 0.00007 117 2PY -0.00001 0.00000 0.00000 0.00005 0.00003 118 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 119 3S -0.00066 -0.00358 0.00000 0.00112 0.00126 120 3PX -0.00059 -0.00639 0.00000 -0.00370 -0.00134 121 3PY 0.00137 0.00036 0.00000 -0.00253 -0.00254 122 3PZ 0.00000 0.00000 0.00105 0.00000 0.00000 123 4S -0.00429 -0.00194 0.00000 0.00258 -0.00207 124 4PX -0.00252 -0.00415 0.00000 -0.00160 -0.00093 125 4PY -0.00200 0.00000 0.00000 -0.00126 -0.00207 126 4PZ 0.00000 0.00000 0.00134 0.00000 0.00000 127 5XX -0.00002 -0.00084 0.00000 -0.00080 -0.00036 128 5YY 0.00029 0.00046 0.00000 0.00071 0.00050 129 5ZZ 0.00003 0.00015 0.00000 0.00007 0.00005 130 5XY 0.00073 0.00062 0.00000 0.00019 0.00025 131 5XZ 0.00000 0.00000 0.00036 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00002 0.00000 0.00000 106 107 108 109 110 106 4PY 0.00595 107 4PZ 0.00000 0.02999 108 5XX 0.00000 0.00000 0.01446 109 5YY 0.00000 0.00000 -0.00372 0.01320 110 5ZZ 0.00000 0.00000 0.00128 0.00031 0.00834 111 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 Al 1S -0.00001 0.00000 0.00000 0.00000 0.00000 115 2S 0.00035 0.00000 -0.00001 0.00000 0.00000 116 2PX 0.00022 0.00000 -0.00001 0.00000 0.00000 117 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 119 3S -0.00102 0.00000 0.00115 -0.00051 0.00012 120 3PX -0.00468 0.00000 0.00153 -0.00109 0.00019 121 3PY -0.00013 0.00000 0.00019 0.00000 -0.00002 122 3PZ 0.00000 0.00134 0.00000 0.00000 0.00000 123 4S -0.00079 0.00000 0.00094 -0.00081 0.00007 124 4PX -0.00154 0.00000 0.00115 -0.00114 0.00027 125 4PY 0.00053 0.00000 0.00051 -0.00031 -0.00002 126 4PZ 0.00000 0.00045 0.00000 0.00000 0.00000 127 5XX -0.00095 0.00000 0.00015 -0.00012 0.00001 128 5YY 0.00070 0.00000 -0.00020 0.00004 -0.00001 129 5ZZ 0.00020 0.00000 -0.00002 0.00001 0.00000 130 5XY 0.00000 0.00000 -0.00008 0.00001 -0.00001 131 5XZ 0.00000 0.00062 0.00000 0.00000 0.00000 132 5YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 111 112 113 114 115 111 5XY 0.01626 112 5XZ 0.00000 0.00251 113 5YZ 0.00000 0.00000 0.00727 114 12 Al 1S 0.00000 0.00000 0.00000 2.12875 115 2S 0.00000 0.00000 0.00000 -0.13139 2.21569 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00004 0.00000 0.00000 -0.00024 -0.02354 120 3PX 0.00036 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00026 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00013 0.00025 0.00000 0.00000 123 4S -0.00002 0.00000 0.00000 0.00077 -0.01819 124 4PX -0.00012 0.00000 0.00000 0.00000 0.00000 125 4PY 0.00005 0.00000 0.00000 0.00000 0.00000 126 4PZ 0.00000 0.00008 0.00047 0.00000 0.00000 127 5XX 0.00003 0.00000 0.00000 0.00004 -0.00435 128 5YY -0.00002 0.00000 0.00000 0.00005 -0.00495 129 5ZZ 0.00000 0.00000 0.00000 0.00004 -0.00151 130 5XY 0.00027 0.00000 0.00000 0.00000 0.00000 131 5XZ 0.00000 0.00003 0.00007 0.00000 0.00000 132 5YZ 0.00000 0.00001 0.00000 0.00000 0.00000 116 117 118 119 120 116 2PX 2.01473 117 2PY 0.00000 2.01539 118 2PZ 0.00000 0.00000 1.98450 119 3S 0.00000 0.00000 0.00000 0.52816 120 3PX -0.00581 0.00000 0.00000 0.00000 0.19824 121 3PY 0.00000 -0.00726 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00766 0.00000 0.00000 123 4S 0.00000 0.00000 0.00000 0.06589 0.00000 124 4PX -0.00190 0.00000 0.00000 0.00000 0.01416 125 4PY 0.00000 -0.00229 0.00000 0.00000 0.00000 126 4PZ 0.00000 0.00000 -0.00250 0.00000 0.00000 127 5XX 0.00000 0.00000 0.00000 -0.01494 0.00000 128 5YY 0.00000 0.00000 0.00000 -0.00809 0.00000 129 5ZZ 0.00000 0.00000 0.00000 -0.04598 0.00000 130 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3PY 0.21239 122 3PZ 0.00000 0.07026 123 4S 0.00000 0.00000 0.02359 124 4PX 0.00000 0.00000 0.00000 0.00872 125 4PY 0.03665 0.00000 0.00000 0.00000 0.02218 126 4PZ 0.00000 0.02861 0.00000 0.00000 0.00000 127 5XX 0.00000 0.00000 -0.00164 0.00000 0.00000 128 5YY 0.00000 0.00000 -0.00023 0.00000 0.00000 129 5ZZ 0.00000 0.00000 -0.00451 0.00000 0.00000 130 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4PZ 0.03001 127 5XX 0.00000 0.01322 128 5YY 0.00000 -0.00366 0.01412 129 5ZZ 0.00000 0.00045 0.00114 0.00834 130 5XY 0.00000 0.00000 0.00000 0.00000 0.01646 131 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 131 5XZ 0.00658 132 5YZ 0.00000 0.00320 Gross orbital populations: 1 1 1 H 1S 0.49333 2 2S 0.61757 3 3PX 0.00116 4 3PY 0.00199 5 3PZ 0.00008 6 2 H 1S 0.50797 7 2S 0.20333 8 3PX 0.01302 9 3PY 0.00722 10 3PZ 0.00724 11 3 H 1S 0.49333 12 2S 0.61756 13 3PX 0.00057 14 3PY 0.00258 15 3PZ 0.00008 16 4 H 1S 0.50800 17 2S 0.20336 18 3PX 0.00927 19 3PY 0.01096 20 3PZ 0.00724 21 5 H 1S 0.49335 22 2S 0.61752 23 3PX 0.00300 24 3PY 0.00016 25 3PZ 0.00008 26 6 H 1S 0.50798 27 2S 0.20334 28 3PX 0.00806 29 3PY 0.01217 30 3PZ 0.00724 31 7 N 1S 1.99185 32 2S 0.77214 33 2PX 0.84547 34 2PY 0.78381 35 2PZ 0.84740 36 3S 0.83976 37 3PX 0.49524 38 3PY 0.44016 39 3PZ 0.78317 40 4XX 0.00526 41 4YY 0.00098 42 4ZZ -0.01843 43 4XY 0.00237 44 4XZ 0.00011 45 4YZ 0.00007 46 8 N 1S 1.99185 47 2S 0.77214 48 2PX 0.77108 49 2PY 0.85816 50 2PZ 0.84739 51 3S 0.83978 52 3PX 0.42883 53 3PY 0.50664 54 3PZ 0.78316 55 4XX 0.00085 56 4YY 0.00687 57 4ZZ -0.01843 58 4XY 0.00088 59 4XZ 0.00007 60 4YZ 0.00012 61 9 N 1S 1.99185 62 2S 0.77216 63 2PX 0.82730 64 2PY 0.80196 65 2PZ 0.84741 66 3S 0.83974 67 3PX 0.47898 68 3PY 0.45623 69 3PZ 0.78314 70 4XX 0.00338 71 4YY 0.00163 72 4ZZ -0.01842 73 4XY 0.00361 74 4XZ 0.00010 75 4YZ 0.00008 76 10 Al 1S 1.99885 77 2S 1.99123 78 2PX 1.98904 79 2PY 1.98907 80 2PZ 1.98613 81 3S 0.84843 82 3PX 0.45055 83 3PY 0.47881 84 3PZ 0.20069 85 4S 0.07645 86 4PX 0.04324 87 4PY 0.06977 88 4PZ 0.12025 89 5XX 0.01693 90 5YY 0.02295 91 5ZZ -0.06141 92 5XY 0.08180 93 5XZ 0.03132 94 5YZ 0.02352 95 11 Al 1S 1.99885 96 2S 1.99123 97 2PX 1.98910 98 2PY 1.98901 99 2PZ 1.98613 100 3S 0.84841 101 3PX 0.51318 102 3PY 0.41626 103 3PZ 0.20071 104 4S 0.07646 105 4PX 0.10196 106 4PY 0.01110 107 4PZ 0.12026 108 5XX 0.03156 109 5YY 0.01096 110 5ZZ -0.06141 111 5XY 0.07921 112 5XZ 0.01407 113 5YZ 0.04077 114 12 Al 1S 1.99885 115 2S 1.99123 116 2PX 1.98903 117 2PY 1.98908 118 2PZ 1.98613 119 3S 0.84842 120 3PX 0.43036 121 3PY 0.49900 122 3PZ 0.20070 123 4S 0.07654 124 4PX 0.02436 125 4PY 0.08879 126 4PZ 0.12029 127 5XX 0.01327 128 5YY 0.02783 129 5ZZ -0.06141 130 5XY 0.08060 131 5XZ 0.03687 132 5YZ 0.01796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.734362 -0.000686 -0.000001 0.000000 -0.000001 -0.000687 2 H -0.000686 0.446190 -0.000686 -0.000009 0.000000 -0.000009 3 H -0.000001 -0.000686 0.734329 -0.000686 -0.000001 0.000000 4 H 0.000000 -0.000009 -0.000686 0.446341 -0.000685 -0.000009 5 H -0.000001 0.000000 -0.000001 -0.000685 0.734312 -0.000687 6 H -0.000687 -0.000009 0.000000 -0.000009 -0.000687 0.446238 7 N -0.008983 0.000427 -0.000006 0.000427 -0.008981 0.333814 8 N -0.008984 0.333843 -0.008975 0.000426 -0.000006 0.000427 9 N -0.000006 0.000427 -0.008978 0.333785 -0.008980 0.000427 10 Al 0.390645 -0.020962 0.004239 0.001230 0.004238 -0.020972 11 Al 0.004236 0.001229 0.004237 -0.020982 0.390654 -0.020981 12 Al 0.004239 -0.020985 0.390651 -0.021000 0.004239 0.001229 7 8 9 10 11 12 1 H -0.008983 -0.008984 -0.000006 0.390645 0.004236 0.004239 2 H 0.000427 0.333843 0.000427 -0.020962 0.001229 -0.020985 3 H -0.000006 -0.008975 -0.008978 0.004239 0.004237 0.390651 4 H 0.000427 0.000426 0.333785 0.001230 -0.020982 -0.021000 5 H -0.008981 -0.000006 -0.008980 0.004238 0.390654 0.004239 6 H 0.333814 0.000427 0.000427 -0.020972 -0.020981 0.001229 7 N 6.678414 -0.009361 -0.009372 0.411735 0.411805 -0.010556 8 N -0.009361 6.678420 -0.009370 0.411727 -0.010535 0.411766 9 N -0.009372 -0.009370 6.678243 -0.010547 0.411756 0.411751 10 Al 0.411735 0.411727 -0.010547 11.259127 -0.036422 -0.036421 11 Al 0.411805 -0.010535 0.411756 -0.036422 11.259289 -0.036462 12 Al -0.010556 0.411766 0.411751 -0.036421 -0.036462 11.259458 Mulliken atomic charges: 1 1 H -0.114135 2 H 0.261221 3 H -0.114124 4 H 0.261162 5 H -0.114103 6 H 0.261209 7 N -0.789363 8 N -0.789378 9 N -0.789137 10 Al 0.642383 11 Al 0.642175 12 Al 0.642091 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.528154 8 N -0.528157 9 N -0.527975 10 Al 0.528248 11 Al 0.528072 12 Al 0.527967 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.367648 2 H 0.177246 3 H -0.367557 4 H 0.177087 5 H -0.367602 6 H 0.177361 7 N -1.090978 8 N -1.090557 9 N -1.090969 10 Al 1.281078 11 Al 1.281213 12 Al 1.281325 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.913616 8 N -0.913311 9 N -0.913882 10 Al 0.913430 11 Al 0.913611 12 Al 0.913768 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1037.4359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= 0.0070 Tot= 0.0070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4696 YY= -57.4715 ZZ= -52.7668 XY= 0.0002 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5670 YY= -1.5689 ZZ= 3.1358 XY= 0.0002 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.0914 YYY= -8.5313 ZZZ= -0.0064 XYY= -23.0858 XXY= 8.5292 XXZ= -0.0435 XZZ= -0.0002 YZZ= -0.0010 YYZ= -0.0430 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -798.6180 YYYY= -798.6072 ZZZZ= -71.6334 XXXY= -0.0077 XXXZ= 0.1749 YYYX= 0.0012 YYYZ= -0.0611 ZZZX= 0.0002 ZZZY= 0.0004 XXYY= -266.2053 XXZZ= -134.5034 YYZZ= -134.4950 XXYZ= 0.0653 YYXZ= -0.1736 ZZXY= -0.0007 N-N= 3.815545751493D+02 E-N=-2.891513104553D+03 KE= 8.909016009404D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -56.02507 79.14977 2 (A)--O -56.02505 79.14986 3 (A)--O -56.02502 79.15025 4 (A)--O -14.29279 21.96025 5 (A)--O -14.29276 21.96024 6 (A)--O -14.29276 21.96029 7 (A)--O -4.11493 10.76317 8 (A)--O -4.11491 10.76341 9 (A)--O -4.11489 10.76523 10 (A)--O -2.67161 9.81454 11 (A)--O -2.67159 9.81453 12 (A)--O -2.67157 9.81452 13 (A)--O -2.66575 9.80119 14 (A)--O -2.66574 9.79783 15 (A)--O -2.66573 9.79923 16 (A)--O -2.66569 9.79859 17 (A)--O -2.66568 9.80083 18 (A)--O -2.66567 9.79772 19 (A)--O -0.79772 1.87153 20 (A)--O -0.78094 1.94618 21 (A)--O -0.78094 1.94617 22 (A)--O -0.46987 1.30151 23 (A)--O -0.42723 1.43514 24 (A)--O -0.42721 1.43507 25 (A)--O -0.38549 1.41991 26 (A)--O -0.38548 1.42001 27 (A)--O -0.33888 0.80935 28 (A)--O -0.32821 1.70636 29 (A)--O -0.29127 1.14687 30 (A)--O -0.29127 1.14686 31 (A)--O -0.29003 1.18016 32 (A)--O -0.25043 1.41210 33 (A)--O -0.25042 1.41213 34 (A)--V -0.00688 0.74113 35 (A)--V -0.00687 0.74114 36 (A)--V -0.00319 0.89602 37 (A)--V 0.02037 0.86370 38 (A)--V 0.02484 0.69231 39 (A)--V 0.02485 0.69217 40 (A)--V 0.07858 0.47485 41 (A)--V 0.08364 0.92058 42 (A)--V 0.08366 0.92057 43 (A)--V 0.09602 1.01661 44 (A)--V 0.10512 0.44886 45 (A)--V 0.10513 0.44893 46 (A)--V 0.12789 0.64815 47 (A)--V 0.17562 1.16106 48 (A)--V 0.17876 1.11638 49 (A)--V 0.17880 1.11647 50 (A)--V 0.21150 1.16753 51 (A)--V 0.21152 1.16748 52 (A)--V 0.21427 1.38599 53 (A)--V 0.27161 1.29885 54 (A)--V 0.27165 1.29863 55 (A)--V 0.28690 1.71493 56 (A)--V 0.28694 1.71516 57 (A)--V 0.35911 1.66438 58 (A)--V 0.35915 1.66426 59 (A)--V 0.36331 2.10345 60 (A)--V 0.39260 1.83820 61 (A)--V 0.47387 1.37430 62 (A)--V 0.47722 1.16691 63 (A)--V 0.51898 1.20063 64 (A)--V 0.51902 1.20060 65 (A)--V 0.56250 1.36250 66 (A)--V 0.57849 1.90169 67 (A)--V 0.57852 1.90179 68 (A)--V 0.62815 1.31989 69 (A)--V 0.62819 1.31989 70 (A)--V 0.65973 1.87503 71 (A)--V 0.75526 1.93718 72 (A)--V 0.78562 2.40612 73 (A)--V 0.78569 2.40645 74 (A)--V 0.86360 2.46488 75 (A)--V 0.86361 2.75298 76 (A)--V 0.86361 2.46542 77 (A)--V 0.87507 2.80487 78 (A)--V 0.88580 2.27665 79 (A)--V 0.88582 2.27657 80 (A)--V 0.91823 2.59985 81 (A)--V 0.91825 2.59982 82 (A)--V 0.98526 3.15043 83 (A)--V 0.98531 3.15053 84 (A)--V 1.03104 3.26675 85 (A)--V 1.04656 2.41032 86 (A)--V 1.09569 2.44864 87 (A)--V 1.09575 2.44887 88 (A)--V 1.17499 2.12890 89 (A)--V 1.17500 2.12886 90 (A)--V 1.19439 2.10509 91 (A)--V 1.31774 2.45383 92 (A)--V 1.31781 2.45381 93 (A)--V 1.61564 3.06205 94 (A)--V 1.62210 2.64496 95 (A)--V 1.62212 2.64498 96 (A)--V 1.69172 2.73292 97 (A)--V 1.87697 3.01003 98 (A)--V 1.87699 3.01006 99 (A)--V 1.96714 3.09270 100 (A)--V 2.07299 5.76443 101 (A)--V 2.07304 5.76392 102 (A)--V 2.12309 5.80704 103 (A)--V 2.13669 2.88035 104 (A)--V 2.13889 2.88247 105 (A)--V 2.13891 2.88249 106 (A)--V 2.16079 3.26360 107 (A)--V 2.16081 3.26391 108 (A)--V 2.16991 2.95970 109 (A)--V 2.19172 3.32403 110 (A)--V 2.19173 3.32409 111 (A)--V 2.22438 3.54406 112 (A)--V 2.22439 3.54420 113 (A)--V 2.23752 3.65600 114 (A)--V 2.35647 3.67535 115 (A)--V 2.39869 3.69433 116 (A)--V 2.39873 3.69436 117 (A)--V 2.42433 3.82506 118 (A)--V 2.57204 3.49132 119 (A)--V 2.57206 3.49133 120 (A)--V 2.58625 3.51708 121 (A)--V 2.63956 3.63001 122 (A)--V 2.63959 3.63003 123 (A)--V 2.65968 3.66494 124 (A)--V 2.72190 3.75995 125 (A)--V 2.75474 3.80172 126 (A)--V 2.75481 3.80182 127 (A)--V 3.33189 6.00651 128 (A)--V 3.33191 6.00663 129 (A)--V 3.34920 5.86607 130 (A)--V 3.86958 9.30075 131 (A)--V 3.89240 8.96739 132 (A)--V 3.89247 8.96736 Total kinetic energy from orbitals= 8.909016009404D+02 Exact polarizability: 99.384 -0.002 99.380 0.000 0.000 60.807 Approx polarizability: 126.359 -0.002 126.352 0.000 0.000 87.343 ******************************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: ALUMIZENE frequency Storage needed: 52920 in NPA, 70255 in NBO ( 6290991 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.39485 -0.18056 2 H 1 S Ryd( 2S) 0.00024 0.81503 3 H 1 px Ryd( 2p) 0.00036 2.29541 4 H 1 py Ryd( 2p) 0.00064 2.39987 5 H 1 pz Ryd( 2p) 0.00000 2.10523 6 H 2 S Val( 1S) 0.56783 0.17266 7 H 2 S Ryd( 2S) 0.00080 0.61248 8 H 2 px Ryd( 2p) 0.00050 3.06686 9 H 2 py Ryd( 2p) 0.00010 2.44441 10 H 2 pz Ryd( 2p) 0.00031 2.26445 11 H 3 S Val( 1S) 1.39485 -0.18056 12 H 3 S Ryd( 2S) 0.00024 0.81504 13 H 3 px Ryd( 2p) 0.00017 2.22091 14 H 3 py Ryd( 2p) 0.00083 2.47431 15 H 3 pz Ryd( 2p) 0.00000 2.10523 16 H 4 S Val( 1S) 0.56787 0.17265 17 H 4 S Ryd( 2S) 0.00080 0.61253 18 H 4 px Ryd( 2p) 0.00024 2.66483 19 H 4 py Ryd( 2p) 0.00036 2.84650 20 H 4 pz Ryd( 2p) 0.00031 2.26446 21 H 5 S Val( 1S) 1.39486 -0.18055 22 H 5 S Ryd( 2S) 0.00024 0.81500 23 H 5 px Ryd( 2p) 0.00097 2.52657 24 H 5 py Ryd( 2p) 0.00003 2.16875 25 H 5 pz Ryd( 2p) 0.00000 2.10524 26 H 6 S Val( 1S) 0.56785 0.17264 27 H 6 S Ryd( 2S) 0.00080 0.61254 28 H 6 px Ryd( 2p) 0.00016 2.53526 29 H 6 py Ryd( 2p) 0.00044 2.97605 30 H 6 pz Ryd( 2p) 0.00031 2.26445 31 N 7 S Cor( 1S) 1.99978 -14.15159 32 N 7 S Val( 2S) 1.59829 -0.67505 33 N 7 S Ryd( 3S) 0.00270 1.13730 34 N 7 S Ryd( 4S) 0.00002 3.63490 35 N 7 px Val( 2p) 1.72181 -0.29677 36 N 7 px Ryd( 3p) 0.00105 0.92779 37 N 7 py Val( 2p) 1.56723 -0.23606 38 N 7 py Ryd( 3p) 0.00261 0.96977 39 N 7 pz Val( 2p) 1.76940 -0.22555 40 N 7 pz Ryd( 3p) 0.00007 0.77106 41 N 7 dxy Ryd( 3d) 0.00058 2.30025 42 N 7 dxz Ryd( 3d) 0.00001 1.85388 43 N 7 dyz Ryd( 3d) 0.00002 1.89174 44 N 7 dx2y2 Ryd( 3d) 0.00055 2.28655 45 N 7 dz2 Ryd( 3d) 0.00101 2.14917 46 N 8 S Cor( 1S) 1.99978 -14.15163 47 N 8 S Val( 2S) 1.59828 -0.67504 48 N 8 S Ryd( 3S) 0.00270 1.13733 49 N 8 S Ryd( 4S) 0.00002 3.63481 50 N 8 px Val( 2p) 1.53539 -0.22356 51 N 8 px Ryd( 3p) 0.00293 0.97839 52 N 8 py Val( 2p) 1.75364 -0.30925 53 N 8 py Ryd( 3p) 0.00072 0.91910 54 N 8 pz Val( 2p) 1.76938 -0.22555 55 N 8 pz Ryd( 3p) 0.00007 0.77105 56 N 8 dxy Ryd( 3d) 0.00029 2.17516 57 N 8 dxz Ryd( 3d) 0.00002 1.89953 58 N 8 dyz Ryd( 3d) 0.00000 1.84605 59 N 8 dx2y2 Ryd( 3d) 0.00085 2.41160 60 N 8 dz2 Ryd( 3d) 0.00101 2.14913 61 N 9 S Cor( 1S) 1.99978 -14.15159 62 N 9 S Val( 2S) 1.59830 -0.67503 63 N 9 S Ryd( 3S) 0.00269 1.13721 64 N 9 S Ryd( 4S) 0.00002 3.63496 65 N 9 px Val( 2p) 1.67632 -0.27888 66 N 9 px Ryd( 3p) 0.00151 0.94013 67 N 9 py Val( 2p) 1.61265 -0.25388 68 N 9 py Ryd( 3p) 0.00215 0.95745 69 N 9 pz Val( 2p) 1.76937 -0.22554 70 N 9 pz Ryd( 3p) 0.00007 0.77107 71 N 9 dxy Ryd( 3d) 0.00083 2.40477 72 N 9 dxz Ryd( 3d) 0.00001 1.86499 73 N 9 dyz Ryd( 3d) 0.00001 1.88062 74 N 9 dx2y2 Ryd( 3d) 0.00030 2.18205 75 N 9 dz2 Ryd( 3d) 0.00101 2.14915 76 Al 10 S Cor( 1S) 2.00000 -55.43107 77 Al 10 S Cor( 2S) 1.99853 -4.63267 78 Al 10 S Val( 3S) 0.59956 -0.06964 79 Al 10 S Ryd( 4S) 0.00089 0.50191 80 Al 10 S Ryd( 5S) 0.00029 1.96994 81 Al 10 px Cor( 2p) 1.99945 -2.65601 82 Al 10 px Val( 3p) 0.23976 0.14989 83 Al 10 px Ryd( 4p) 0.00111 0.47225 84 Al 10 py Cor( 2p) 1.99947 -2.65665 85 Al 10 py Val( 3p) 0.28678 0.17122 86 Al 10 py Ryd( 4p) 0.00089 0.47177 87 Al 10 pz Cor( 2p) 1.99955 -2.66957 88 Al 10 pz Val( 3p) 0.22186 -0.00592 89 Al 10 pz Ryd( 4p) 0.00192 0.20313 90 Al 10 dxy Ryd( 3d) 0.00660 1.13194 91 Al 10 dxz Ryd( 3d) 0.00387 0.64712 92 Al 10 dyz Ryd( 3d) 0.00298 0.62730 93 Al 10 dx2y2 Ryd( 3d) 0.00415 1.14316 94 Al 10 dz2 Ryd( 3d) 0.00153 0.89914 95 Al 11 S Cor( 1S) 2.00000 -55.43104 96 Al 11 S Cor( 2S) 1.99853 -4.63265 97 Al 11 S Val( 3S) 0.59955 -0.06963 98 Al 11 S Ryd( 4S) 0.00089 0.50233 99 Al 11 S Ryd( 5S) 0.00029 1.96956 100 Al 11 px Cor( 2p) 1.99949 -2.65739 101 Al 11 px Val( 3p) 0.34380 0.19712 102 Al 11 px Ryd( 4p) 0.00061 0.47119 103 Al 11 py Cor( 2p) 1.99943 -2.65523 104 Al 11 py Val( 3p) 0.18276 0.12400 105 Al 11 py Ryd( 4p) 0.00139 0.47282 106 Al 11 pz Cor( 2p) 1.99955 -2.66955 107 Al 11 pz Val( 3p) 0.22188 -0.00591 108 Al 11 pz Ryd( 4p) 0.00192 0.20315 109 Al 11 dxy Ryd( 3d) 0.00408 1.14354 110 Al 11 dxz Ryd( 3d) 0.00189 0.60330 111 Al 11 dyz Ryd( 3d) 0.00496 0.67114 112 Al 11 dx2y2 Ryd( 3d) 0.00667 1.13164 113 Al 11 dz2 Ryd( 3d) 0.00153 0.89919 114 Al 12 S Cor( 1S) 2.00000 -55.43113 115 Al 12 S Cor( 2S) 1.99853 -4.63267 116 Al 12 S Val( 3S) 0.59963 -0.06970 117 Al 12 S Ryd( 4S) 0.00089 0.50289 118 Al 12 S Ryd( 5S) 0.00029 1.96889 119 Al 12 px Cor( 2p) 1.99944 -2.65558 120 Al 12 px Val( 3p) 0.20624 0.13463 121 Al 12 px Ryd( 4p) 0.00127 0.47256 122 Al 12 py Cor( 2p) 1.99948 -2.65712 123 Al 12 py Val( 3p) 0.32031 0.18635 124 Al 12 py Ryd( 4p) 0.00073 0.47140 125 Al 12 pz Cor( 2p) 1.99955 -2.66959 126 Al 12 pz Val( 3p) 0.22191 -0.00596 127 Al 12 pz Ryd( 4p) 0.00192 0.20317 128 Al 12 dxy Ryd( 3d) 0.00545 1.13711 129 Al 12 dxz Ryd( 3d) 0.00451 0.66120 130 Al 12 dyz Ryd( 3d) 0.00234 0.61315 131 Al 12 dx2y2 Ryd( 3d) 0.00530 1.13782 132 Al 12 dz2 Ryd( 3d) 0.00153 0.89904 WARNING: 1 low occupancy (<1.9990e) core orbital found on Al 10 1 low occupancy (<1.9990e) core orbital found on Al 11 1 low occupancy (<1.9990e) core orbital found on Al 12 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.39610 0.00000 1.39485 0.00125 1.39610 H 2 0.43046 0.00000 0.56783 0.00171 0.56954 H 3 -0.39610 0.00000 1.39485 0.00125 1.39610 H 4 0.43042 0.00000 0.56787 0.00171 0.56958 H 5 -0.39610 0.00000 1.39486 0.00125 1.39610 H 6 0.43044 0.00000 0.56785 0.00171 0.56956 N 7 -1.66513 1.99978 6.65674 0.00862 8.66513 N 8 -1.66509 1.99978 6.65669 0.00862 8.66509 N 9 -1.66505 1.99978 6.65665 0.00862 8.66505 Al 10 1.63081 9.99700 1.34796 0.02423 11.36919 Al 11 1.63077 9.99700 1.34800 0.02423 11.36923 Al 12 1.63068 9.99700 1.34809 0.02423 11.36932 ======================================================================= * Total * 0.00000 35.99034 29.90224 0.10742 66.00000 Natural Population -------------------------------------------------------- Core 35.99034 ( 99.9732% of 36) Valence 29.90224 ( 99.6741% of 30) Natural Minimal Basis 65.89258 ( 99.8372% of 66) Natural Rydberg Basis 0.10742 ( 0.1628% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.39) H 2 1S( 0.57) H 3 1S( 1.39) H 4 1S( 0.57) H 5 1S( 1.39) H 6 1S( 0.57) N 7 [core]2S( 1.60)2p( 5.06) N 8 [core]2S( 1.60)2p( 5.06) N 9 [core]2S( 1.60)2p( 5.06) Al 10 [core]3S( 0.60)3p( 0.75)3d( 0.02) Al 11 [core]3S( 0.60)3p( 0.75)3d( 0.02) Al 12 [core]3S( 0.60)3p( 0.75)3d( 0.02) 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 64.99077 1.00923 18 12 0 3 3 3 0.02 2(2) 1.90 64.99077 1.00923 18 12 0 3 3 3 0.02 3(1) 1.80 65.33906 0.66094 18 15 0 0 0 3 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on Al 10 1 low occupancy (<1.9990e) core orbital found on Al 11 1 low occupancy (<1.9990e) core orbital found on Al 12 -------------------------------------------------------- Core 35.99017 ( 99.973% of 36) Valence Lewis 29.34890 ( 97.830% of 30) ================== ============================ Total Lewis 65.33906 ( 98.999% of 66) ----------------------------------------------------- Valence non-Lewis 0.60775 ( 0.921% of 66) Rydberg non-Lewis 0.05319 ( 0.081% of 66) ================== ============================ Total non-Lewis 0.66094 ( 1.001% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95813) BD ( 1) H 1 -Al 10 ( 70.92%) 0.8422* H 1 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0003 -0.0158 0.0211 -0.0001 ( 29.08%) 0.5392*Al 10 s( 33.11%)p 1.98( 65.69%)d 0.04( 1.20%) 0.0000 -0.0010 0.5752 0.0046 -0.0129 0.0002 0.4849 -0.0087 -0.0003 -0.6492 0.0117 0.0000 0.0014 -0.0001 -0.1024 0.0002 -0.0004 -0.0303 -0.0252 2. (1.98951) BD ( 1) H 2 - N 8 ( 28.40%) 0.5329* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0016 -0.0286 -0.0034 0.0000 ( 71.60%) 0.8462* N 8 s( 26.43%)p 2.78( 73.53%)d 0.00( 0.04%) -0.0002 0.5128 -0.0374 0.0000 0.8507 0.0375 0.1008 0.0044 0.0016 0.0000 0.0033 0.0001 0.0000 0.0139 -0.0124 3. (1.95814) BD ( 1) H 3 -Al 12 ( 70.92%) 0.8422* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0003 -0.0104 -0.0242 -0.0001 ( 29.08%) 0.5392*Al 12 s( 33.11%)p 1.98( 65.68%)d 0.04( 1.20%) 0.0000 -0.0010 0.5753 0.0045 -0.0129 0.0001 0.3197 -0.0058 0.0003 0.7446 -0.0134 0.0000 0.0014 -0.0001 0.0774 0.0002 0.0003 -0.0736 -0.0252 4. (1.98951) BD ( 1) H 4 - N 9 ( 28.40%) 0.5329* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0016 -0.0172 0.0231 0.0000 ( 71.60%) 0.8462* N 9 s( 26.43%)p 2.78( 73.54%)d 0.00( 0.04%) 0.0002 -0.5127 0.0374 0.0000 0.5126 0.0226 -0.6864 -0.0302 -0.0017 0.0000 0.0137 0.0001 -0.0001 0.0041 0.0124 5. (1.95814) BD ( 1) H 5 -Al 11 ( 70.92%) 0.8422* H 5 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0003 0.0262 0.0031 -0.0001 ( 29.08%) 0.5392*Al 11 s( 33.11%)p 1.98( 65.68%)d 0.04( 1.20%) 0.0000 -0.0010 0.5753 0.0046 -0.0129 -0.0003 -0.8047 0.0145 0.0000 -0.0954 0.0017 0.0000 0.0014 -0.0001 0.0250 -0.0004 0.0000 0.1038 -0.0252 6. (1.98950) BD ( 1) H 6 - N 7 ( 28.40%) 0.5329* H 6 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0016 -0.0114 -0.0265 0.0000 ( 71.60%) 0.8462* N 7 s( 26.42%)p 2.78( 73.54%)d 0.00( 0.04%) 0.0002 -0.5127 0.0374 0.0000 0.3381 0.0149 0.7872 0.0347 -0.0016 0.0000 -0.0104 0.0001 0.0001 0.0099 0.0124 7. (1.97488) BD ( 1) N 7 -Al 10 ( 87.61%) 0.9360* N 7 s( 36.78%)p 1.72( 63.18%)d 0.00( 0.04%) 0.0000 0.6063 0.0122 0.0002 0.7928 -0.0151 0.0544 -0.0074 0.0001 0.0000 -0.0031 0.0001 0.0000 0.0145 -0.0152 ( 12.39%) 0.3519*Al 10 s( 33.34%)p 1.96( 65.22%)d 0.04( 1.44%) 0.0000 -0.0004 0.5772 -0.0049 0.0119 -0.0005 -0.8001 0.0495 -0.0006 -0.0946 0.0259 0.0000 -0.0014 0.0000 0.0253 0.0003 0.0002 0.1129 -0.0319 8. (1.97488) BD ( 1) N 7 -Al 11 ( 87.61%) 0.9360* N 7 s( 36.78%)p 1.72( 63.17%)d 0.00( 0.04%) 0.0000 0.6063 0.0122 0.0002 -0.5064 0.0051 0.6124 -0.0161 -0.0007 0.0000 -0.0146 -0.0001 0.0001 0.0024 -0.0152 ( 12.39%) 0.3519*Al 11 s( 33.33%)p 1.96( 65.23%)d 0.04( 1.44%) 0.0000 -0.0004 0.5772 -0.0048 0.0119 -0.0001 0.4823 -0.0153 -0.0008 -0.6454 0.0537 0.0000 -0.0021 0.0000 -0.1115 -0.0001 0.0004 -0.0310 -0.0320 9. (1.88558) BD ( 2) N 7 -Al 11 ( 93.48%) 0.9668* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0005 0.0001 0.0000 0.0001 0.0000 0.0017 0.0000 1.0000 -0.0017 0.0000 0.0007 0.0016 0.0000 0.0001 ( 6.52%) 0.2554*Al 11 s( 0.00%)p 1.00( 97.34%)d 0.03( 2.66%) 0.0000 0.0000 0.0013 0.0001 0.0001 0.0000 0.0025 0.0001 0.0000 -0.0003 0.0001 0.0012 0.9830 0.0843 -0.0002 0.1038 -0.1258 0.0001 -0.0002 10. (1.97489) BD ( 1) N 8 -Al 10 ( 87.61%) 0.9360* N 8 s( 36.78%)p 1.72( 63.18%)d 0.00( 0.04%) 0.0000 -0.6063 -0.0123 -0.0002 0.2772 -0.0114 0.7447 -0.0124 0.0007 0.0000 -0.0053 0.0000 0.0001 0.0139 0.0152 ( 12.39%) 0.3519*Al 10 s( 33.33%)p 1.96( 65.22%)d 0.04( 1.44%) 0.0000 0.0004 -0.5772 0.0049 -0.0119 -0.0007 -0.3179 0.0388 -0.0004 -0.7403 0.0401 0.0000 0.0021 0.0000 -0.0826 0.0003 0.0003 0.0810 0.0320 11. (1.88555) BD ( 2) N 8 -Al 10 ( 93.48%) 0.9668* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0005 0.0001 0.0000 -0.0016 0.0000 -0.0007 0.0000 1.0000 -0.0017 0.0000 -0.0017 -0.0002 0.0000 0.0001 ( 6.52%) 0.2554*Al 10 s( 0.00%)p 1.00( 97.34%)d 0.03( 2.66%) 0.0000 0.0000 0.0012 0.0001 0.0001 0.0000 -0.0011 -0.0001 0.0000 0.0023 0.0001 0.0012 0.9830 0.0843 0.0000 0.0572 0.1528 -0.0002 -0.0002 12. (1.97487) BD ( 1) N 8 -Al 12 ( 87.61%) 0.9360* N 8 s( 36.77%)p 1.72( 63.19%)d 0.00( 0.04%) 0.0000 0.6062 0.0122 0.0002 -0.4436 0.0140 0.6594 -0.0094 0.0001 0.0000 -0.0110 -0.0001 0.0001 -0.0100 -0.0152 ( 12.39%) 0.3520*Al 12 s( 33.33%)p 1.96( 65.23%)d 0.04( 1.44%) 0.0000 -0.0004 0.5772 -0.0048 0.0118 0.0008 0.4820 -0.0472 -0.0002 -0.6456 0.0299 0.0000 -0.0014 0.0000 -0.1104 -0.0004 0.0001 -0.0346 -0.0320 13. (1.97489) BD ( 1) N 9 -Al 11 ( 87.61%) 0.9360* N 9 s( 36.78%)p 1.72( 63.17%)d 0.00( 0.04%) 0.0000 -0.6064 -0.0122 -0.0002 0.3492 -0.0012 0.7138 -0.0168 -0.0001 0.0000 -0.0141 0.0000 0.0001 0.0045 0.0152 ( 12.39%) 0.3519*Al 11 s( 33.33%)p 1.96( 65.23%)d 0.04( 1.44%) 0.0000 0.0004 -0.5772 0.0049 -0.0119 0.0002 -0.3180 0.0024 -0.0008 -0.7403 0.0558 0.0000 0.0014 0.0000 -0.0852 -0.0001 0.0004 0.0783 0.0320 14. (1.97487) BD ( 1) N 9 -Al 12 ( 87.61%) 0.9360* N 9 s( 36.77%)p 1.72( 63.18%)d 0.00( 0.04%) 0.0000 0.6063 0.0122 0.0002 0.7836 -0.0164 0.1324 0.0036 -0.0007 0.0000 0.0094 0.0001 0.0000 0.0115 -0.0152 ( 12.39%) 0.3520*Al 12 s( 33.33%)p 1.96( 65.23%)d 0.04( 1.44%) 0.0000 -0.0004 0.5772 -0.0048 0.0119 -0.0007 -0.8001 0.0542 0.0004 -0.0950 -0.0136 0.0000 -0.0021 0.0000 0.0288 0.0004 -0.0001 0.1120 -0.0320 15. (1.88556) BD ( 2) N 9 -Al 12 ( 93.47%) 0.9668* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0005 0.0001 0.0000 0.0014 0.0000 -0.0010 0.0000 1.0000 -0.0017 0.0000 0.0010 -0.0014 0.0000 0.0001 ( 6.53%) 0.2554*Al 12 s( 0.00%)p 1.00( 97.34%)d 0.03( 2.66%) 0.0000 0.0000 0.0013 0.0001 0.0001 0.0000 -0.0015 0.0000 0.0000 -0.0021 -0.0001 0.0012 0.9830 0.0843 0.0002 -0.1609 -0.0269 0.0001 -0.0002 16. (1.99978) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99978) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99978) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Al 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99852) CR ( 2)Al 10 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 21. (1.99947) CR ( 3)Al 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0008 -0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 22. (1.99948) CR ( 4)Al 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0004 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 23. (1.99948) CR ( 5)Al 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0012 -0.0001 0.0000 -0.0001 -0.0002 0.0000 0.0000 24. (2.00000) CR ( 1)Al 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99852) CR ( 2)Al 11 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 26. (1.99949) CR ( 3)Al 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99945) CR ( 4)Al 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0011 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 28. (1.99948) CR ( 5)Al 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0012 -0.0001 0.0000 -0.0001 0.0002 0.0000 0.0000 29. (2.00000) CR ( 1)Al 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99852) CR ( 2)Al 12 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 31. (1.99946) CR ( 3)Al 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0009 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 32. (1.99948) CR ( 4)Al 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0003 0.0000 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 33. (1.99948) CR ( 5)Al 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0012 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 34. (0.00025) RY*( 1) H 1 s( 97.74%)p 0.02( 2.26%) -0.0036 0.9886 -0.0900 0.1206 -0.0003 35. (0.00001) RY*( 2) H 1 s( 0.85%)p99.99( 99.15%) 36. (0.00001) RY*( 3) H 1 s( 1.49%)p66.28( 98.51%) 37. (0.00000) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 38. (0.00082) RY*( 1) H 2 s( 97.93%)p 0.02( 2.07%) -0.0025 0.9896 -0.1428 -0.0169 -0.0032 39. (0.00031) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0030 -0.0015 -0.0002 1.0000 40. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 4) H 2 s( 2.15%)p45.47( 97.85%) 42. (0.00025) RY*( 1) H 3 s( 97.74%)p 0.02( 2.26%) -0.0036 0.9886 -0.0593 -0.1383 -0.0003 43. (0.00002) RY*( 2) H 3 s( 0.35%)p99.99( 99.65%) 44. (0.00001) RY*( 3) H 3 s( 1.98%)p49.57( 98.02%) 45. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 46. (0.00082) RY*( 1) H 4 s( 97.93%)p 0.02( 2.07%) -0.0025 0.9896 0.0861 -0.1150 -0.0032 47. (0.00031) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0030 0.0009 -0.0012 1.0000 48. (0.00009) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 2.15%)p45.57( 97.85%) 50. (0.00025) RY*( 1) H 5 s( 97.74%)p 0.02( 2.26%) -0.0036 0.9886 0.1494 0.0177 -0.0003 51. (0.00002) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00001) RY*( 3) H 5 s( 2.33%)p41.86( 97.67%) 53. (0.00000) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 54. (0.00082) RY*( 1) H 6 s( 97.93%)p 0.02( 2.07%) -0.0025 0.9896 0.0568 0.1321 -0.0032 55. (0.00031) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0030 0.0006 0.0013 1.0000 56. (0.00009) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 2.15%)p45.52( 97.85%) 58. (0.00058) RY*( 1) N 7 s( 2.89%)p33.22( 95.96%)d 0.40( 1.16%) 0.0000 -0.0339 -0.1007 0.1327 0.0115 -0.3862 0.0267 -0.8998 -0.0001 0.0004 0.0780 0.0001 0.0002 -0.0740 -0.0013 59. (0.00025) RY*( 2) N 7 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0139 0.9182 -0.0060 -0.3941 0.0000 0.0000 0.0258 0.0003 -0.0001 0.0271 0.0000 60. (0.00011) RY*( 3) N 7 s( 94.43%)p 0.02( 1.48%)d 0.04( 4.09%) 0.0000 -0.0045 0.9716 0.0159 -0.0158 -0.0443 -0.0368 -0.1033 -0.0001 -0.0232 -0.0911 -0.0028 -0.0064 0.0866 -0.1584 61. (0.00008) RY*( 4) N 7 s( 0.05%)p99.99( 84.17%)d99.99( 15.78%) 62. (0.00005) RY*( 5) N 7 s( 14.11%)p 0.13( 1.90%)d 5.95( 83.99%) 63. (0.00001) RY*( 6) N 7 s( 8.15%)p 0.03( 0.22%)d11.24( 91.63%) 64. (0.00002) RY*( 7) N 7 s( 9.61%)p 0.00( 0.04%)d 9.40( 90.35%) 65. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 12.91%)d 6.75( 87.09%) 66. (0.00000) RY*( 9) N 7 s( 70.78%)p 0.01( 0.71%)d 0.40( 28.51%) 67. (0.00000) RY*(10) N 7 s( 0.00%)p 1.00( 2.87%)d33.86( 97.13%) 68. (0.00059) RY*( 1) N 8 s( 2.88%)p33.33( 95.96%)d 0.40( 1.16%) 0.0000 -0.0339 -0.1001 0.1328 -0.0288 0.9724 -0.0034 0.1154 -0.0001 0.0004 0.0252 -0.0002 0.0000 0.1046 -0.0014 69. (0.00025) RY*( 2) N 8 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0001 0.0001 0.0018 0.1177 -0.0150 -0.9922 0.0000 0.0000 0.0364 0.0000 -0.0003 -0.0088 0.0001 70. (0.00011) RY*( 3) N 8 s( 94.45%)p 0.02( 1.46%)d 0.04( 4.08%) 0.0000 -0.0045 0.9717 0.0159 0.0398 0.1110 0.0047 0.0133 -0.0001 -0.0230 -0.0295 0.0069 0.0008 -0.1217 -0.1585 71. (0.00008) RY*( 4) N 8 s( 0.05%)p99.99( 84.17%)d99.99( 15.78%) 72. (0.00005) RY*( 5) N 8 s( 14.14%)p 0.13( 1.91%)d 5.94( 83.96%) 73. (0.00001) RY*( 6) N 8 s( 0.54%)p 0.29( 0.16%)d99.99( 99.30%) 74. (0.00002) RY*( 7) N 8 s( 10.40%)p 0.00( 0.04%)d 8.61( 89.56%) 75. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 76. (0.00000) RY*( 9) N 8 s( 77.56%)p 0.01( 0.77%)d 0.28( 21.68%) 77. (0.00000) RY*(10) N 8 s( 0.00%)p 1.00( 15.60%)d 5.41( 84.40%) 78. (0.00058) RY*( 1) N 9 s( 2.89%)p33.24( 95.96%)d 0.40( 1.15%) 0.0000 -0.0339 -0.1006 0.1327 0.0174 -0.5857 -0.0233 0.7847 -0.0001 0.0004 -0.1029 0.0001 -0.0002 -0.0305 -0.0013 79. (0.00025) RY*( 2) N 9 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0005 0.0001 -0.0121 -0.8008 -0.0090 -0.5976 0.0000 0.0000 0.0107 -0.0002 -0.0002 -0.0360 -0.0001 80. (0.00011) RY*( 3) N 9 s( 94.40%)p 0.02( 1.48%)d 0.04( 4.12%) 0.0000 -0.0045 0.9715 0.0154 -0.0240 -0.0669 0.0321 0.0905 -0.0001 -0.0229 0.1222 -0.0041 0.0055 0.0364 -0.1579 81. (0.00008) RY*( 4) N 9 s( 0.05%)p99.99( 84.17%)d99.99( 15.78%) 82. (0.00005) RY*( 5) N 9 s( 14.18%)p 0.13( 1.89%)d 5.92( 83.93%) 83. (0.00002) RY*( 6) N 9 s( 10.37%)p 0.00( 0.04%)d 8.64( 89.59%) 84. (0.00000) RY*( 7) N 9 s( 0.00%)p 1.00( 6.31%)d14.85( 93.69%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 9.47%)d 9.56( 90.53%) 86. (0.00001) RY*( 9) N 9 s( 0.80%)p 0.20( 0.16%)d99.99( 99.04%) 87. (0.00000) RY*(10) N 9 s( 77.34%)p 0.01( 0.77%)d 0.28( 21.90%) 88. (0.00915) RY*( 1)Al 10 s( 0.00%)p 1.00( 1.87%)d52.36( 98.13%) 0.0000 0.0000 -0.0001 0.0003 0.0001 0.0000 0.0006 0.0000 0.0000 -0.0002 0.0002 0.0000 -0.1362 -0.0138 0.0009 0.7995 0.5848 -0.0006 0.0000 89. (0.00294) RY*( 2)Al 10 s( 18.97%)p 0.40( 7.56%)d 3.87( 73.47%) 0.0000 0.0000 -0.0010 0.4290 0.0750 0.0000 0.0649 -0.1512 0.0000 -0.0868 0.2025 0.0000 0.0001 0.0009 0.8218 -0.0017 0.0008 0.2432 0.0167 90. (0.00166) RY*( 3)Al 10 s( 0.00%)p 1.00( 40.47%)d 1.47( 59.53%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.1286 0.4933 0.0000 0.0960 0.3683 0.0000 0.0000 0.0000 -0.2189 0.0004 0.0003 0.7398 0.0001 91. (0.00075) RY*( 4)Al 10 s( 40.25%)p 0.84( 33.83%)d 0.64( 25.92%) 0.0000 0.0000 0.0153 0.6286 -0.0844 0.0000 -0.0491 -0.3446 0.0000 0.0658 0.4614 0.0000 -0.0002 -0.0019 -0.4512 -0.0002 0.0002 -0.1335 0.1946 92. (0.00035) RY*( 5)Al 10 s( 0.00%)p 1.00( 76.90%)d 0.30( 23.10%) 0.0000 0.0000 0.0000 0.0002 0.0015 0.0000 -0.0001 -0.0011 0.0000 0.0001 0.0015 0.0000 -0.0324 0.8763 -0.0007 0.2900 -0.3833 -0.0002 0.0020 93. (0.00021) RY*( 6)Al 10 s( 96.55%)p 0.00( 0.02%)d 0.04( 3.43%) 0.0000 0.0000 -0.0125 0.0936 0.9781 0.0000 0.0020 0.0089 0.0000 -0.0027 -0.0120 0.0000 -0.0004 0.0001 -0.1206 -0.0019 0.0024 -0.0357 -0.1358 94. (0.00004) RY*( 7)Al 10 s( 5.43%)p 4.40( 23.90%)d13.02( 70.67%) 95. (0.00001) RY*( 8)Al 10 s( 0.00%)p 1.00( 23.88%)d 3.19( 76.11%) 96. (0.00001) RY*( 9)Al 10 s( 16.64%)p 3.06( 50.87%)d 1.95( 32.49%) 97. (0.00001) RY*(10)Al 10 s( 22.39%)p 2.11( 47.20%)d 1.36( 30.41%) 98. (0.00915) RY*( 1)Al 11 s( 0.00%)p 1.00( 1.87%)d52.37( 98.13%) 0.0000 0.0000 -0.0001 0.0003 0.0001 0.0000 -0.0005 0.0002 0.0000 -0.0004 -0.0001 0.0000 -0.1362 -0.0140 -0.0010 0.1069 -0.9848 -0.0005 0.0000 99. (0.00294) RY*( 2)Al 11 s( 18.98%)p 0.40( 7.58%)d 3.87( 73.45%) 0.0000 0.0000 -0.0009 0.4292 0.0747 0.0000 -0.1076 0.2512 0.0000 -0.0127 0.0299 0.0000 0.0001 0.0009 -0.2006 0.0015 0.0011 -0.8330 0.0168 100. (0.00166) RY*( 3)Al 11 s( 0.00%)p 1.00( 40.48%)d 1.47( 59.52%) 0.0000 0.0000 0.0000 0.0003 -0.0001 0.0000 -0.0188 -0.0723 0.0000 0.1594 0.6114 0.0000 0.0000 0.0000 -0.7500 -0.0001 0.0005 0.1809 0.0000 101. (0.00075) RY*( 4)Al 11 s( 40.23%)p 0.84( 33.81%)d 0.65( 25.96%) 0.0000 0.0000 0.0153 0.6284 -0.0844 0.0000 0.0815 0.5717 0.0000 0.0096 0.0675 0.0000 -0.0002 -0.0019 0.1105 0.0003 0.0000 0.4577 0.1946 102. (0.00035) RY*( 5)Al 11 s( 0.00%)p 1.00( 76.92%)d 0.30( 23.08%) 0.0000 0.0000 0.0000 0.0002 0.0016 0.0000 0.0001 0.0018 0.0000 0.0000 0.0002 0.0000 -0.0325 0.8764 0.0002 -0.4767 -0.0597 0.0008 0.0019 103. (0.00021) RY*( 6)Al 11 s( 96.54%)p 0.00( 0.02%)d 0.04( 3.44%) 0.0000 0.0000 -0.0125 0.0940 0.9780 0.0000 -0.0033 -0.0150 0.0000 -0.0004 -0.0018 0.0000 -0.0004 0.0001 0.0293 0.0030 0.0005 0.1222 -0.1363 104. (0.00004) RY*( 7)Al 11 s( 5.42%)p 4.41( 23.87%)d13.05( 70.71%) 105. (0.00002) RY*( 8)Al 11 s( 0.00%)p 1.00( 61.57%)d 0.62( 38.43%) 106. (0.00000) RY*( 9)Al 11 s( 39.05%)p 0.94( 36.54%)d 0.62( 24.40%) 107. (0.00001) RY*(10)Al 11 s( 0.00%)p 1.00( 23.87%)d 3.19( 76.13%) 108. (0.00915) RY*( 1)Al 12 s( 0.00%)p 1.00( 1.87%)d52.39( 98.13%) 0.0000 0.0000 -0.0001 0.0003 0.0001 0.0000 -0.0002 -0.0002 0.0000 0.0006 -0.0001 0.0000 -0.1362 -0.0138 0.0001 -0.9062 0.4001 0.0011 0.0000 109. (0.00294) RY*( 2)Al 12 s( 18.98%)p 0.40( 7.58%)d 3.87( 73.43%) 0.0000 0.0000 -0.0009 0.4293 0.0744 0.0000 0.0427 -0.1001 0.0000 0.0996 -0.2325 0.0000 0.0002 0.0009 -0.6216 0.0001 -0.0018 0.5897 0.0168 110. (0.00166) RY*( 3)Al 12 s( 0.00%)p 1.00( 40.50%)d 1.47( 59.50%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.1475 0.5659 0.0000 -0.0632 -0.2428 0.0000 0.0000 0.0000 0.5307 0.0005 -0.0002 0.5598 0.0000 111. (0.00075) RY*( 4)Al 12 s( 40.22%)p 0.84( 33.81%)d 0.65( 25.97%) 0.0000 0.0000 0.0152 0.6283 -0.0845 0.0000 -0.0323 -0.2269 0.0000 -0.0754 -0.5291 0.0000 -0.0002 -0.0018 0.3419 -0.0001 -0.0002 -0.3241 0.1944 112. (0.00035) RY*( 5)Al 12 s( 0.00%)p 1.00( 76.92%)d 0.30( 23.08%) 0.0000 0.0000 0.0000 0.0001 0.0015 0.0000 0.0000 -0.0007 0.0000 -0.0001 -0.0017 0.0000 -0.0324 0.8764 0.0005 0.1869 0.4426 -0.0005 0.0019 113. (0.00021) RY*( 6)Al 12 s( 96.53%)p 0.00( 0.02%)d 0.04( 3.45%) 0.0000 0.0000 -0.0125 0.0944 0.9779 0.0000 0.0013 0.0058 0.0000 0.0031 0.0139 0.0000 -0.0004 0.0001 0.0910 -0.0011 -0.0028 -0.0864 -0.1369 114. (0.00004) RY*( 7)Al 12 s( 5.46%)p 4.38( 23.91%)d12.94( 70.63%) 115. (0.00001) RY*( 8)Al 12 s( 0.00%)p 1.00( 23.87%)d 3.19( 76.13%) 116. (0.00002) RY*( 9)Al 12 s( 0.00%)p 1.00( 61.55%)d 0.62( 38.45%) 117. (0.00000) RY*(10)Al 12 s( 39.04%)p 0.93( 36.49%)d 0.63( 24.48%) 118. (0.02418) BD*( 1) H 1 -Al 10 ( 29.08%) 0.5392* H 1 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0003 0.0158 -0.0211 0.0001 ( 70.92%) -0.8422*Al 10 s( 33.11%)p 1.98( 65.69%)d 0.04( 1.20%) 0.0000 0.0010 -0.5752 -0.0046 0.0129 -0.0002 -0.4849 0.0087 0.0003 0.6492 -0.0117 0.0000 -0.0014 0.0001 0.1024 -0.0002 0.0004 0.0303 0.0252 119. (0.00460) BD*( 1) H 2 - N 8 ( 71.60%) 0.8462* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0016 -0.0286 -0.0034 0.0000 ( 28.40%) -0.5329* N 8 s( 26.43%)p 2.78( 73.53%)d 0.00( 0.04%) -0.0002 0.5128 -0.0374 0.0000 0.8507 0.0375 0.1008 0.0044 0.0016 0.0000 0.0033 0.0001 0.0000 0.0139 -0.0124 120. (0.02417) BD*( 1) H 3 -Al 12 ( 29.08%) 0.5392* H 3 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0003 0.0104 0.0242 0.0001 ( 70.92%) -0.8422*Al 12 s( 33.11%)p 1.98( 65.68%)d 0.04( 1.20%) 0.0000 0.0010 -0.5753 -0.0045 0.0129 -0.0001 -0.3197 0.0058 -0.0003 -0.7446 0.0134 0.0000 -0.0014 0.0001 -0.0774 -0.0002 -0.0003 0.0736 0.0252 121. (0.00460) BD*( 1) H 4 - N 9 ( 71.60%) 0.8462* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0016 -0.0172 0.0231 0.0000 ( 28.40%) -0.5329* N 9 s( 26.43%)p 2.78( 73.54%)d 0.00( 0.04%) 0.0002 -0.5127 0.0374 0.0000 0.5126 0.0226 -0.6864 -0.0302 -0.0017 0.0000 0.0137 0.0001 -0.0001 0.0041 0.0124 122. (0.02417) BD*( 1) H 5 -Al 11 ( 29.08%) 0.5392* H 5 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0003 -0.0262 -0.0031 0.0001 ( 70.92%) -0.8422*Al 11 s( 33.11%)p 1.98( 65.68%)d 0.04( 1.20%) 0.0000 0.0010 -0.5753 -0.0046 0.0129 0.0003 0.8047 -0.0145 0.0000 0.0954 -0.0017 0.0000 -0.0014 0.0001 -0.0250 0.0004 0.0000 -0.1038 0.0252 123. (0.00460) BD*( 1) H 6 - N 7 ( 71.60%) 0.8462* H 6 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0016 -0.0114 -0.0265 0.0000 ( 28.40%) -0.5329* N 7 s( 26.42%)p 2.78( 73.54%)d 0.00( 0.04%) 0.0002 -0.5127 0.0374 0.0000 0.3381 0.0149 0.7872 0.0347 -0.0016 0.0000 -0.0104 0.0001 0.0001 0.0099 0.0124 124. (0.03438) BD*( 1) N 7 -Al 10 ( 12.39%) 0.3519* N 7 s( 36.78%)p 1.72( 63.18%)d 0.00( 0.04%) 0.0000 -0.6063 -0.0122 -0.0002 -0.7928 0.0151 -0.0544 0.0074 -0.0001 0.0000 0.0031 -0.0001 0.0000 -0.0145 0.0152 ( 87.61%) -0.9360*Al 10 s( 33.34%)p 1.96( 65.22%)d 0.04( 1.44%) 0.0000 0.0004 -0.5772 0.0049 -0.0119 0.0005 0.8001 -0.0495 0.0006 0.0946 -0.0259 0.0000 0.0014 0.0000 -0.0253 -0.0003 -0.0002 -0.1129 0.0319 125. (0.03437) BD*( 1) N 7 -Al 11 ( 12.39%) 0.3519* N 7 s( 36.78%)p 1.72( 63.17%)d 0.00( 0.04%) 0.0000 -0.6063 -0.0122 -0.0002 0.5064 -0.0051 -0.6124 0.0161 0.0007 0.0000 0.0146 0.0001 -0.0001 -0.0024 0.0152 ( 87.61%) -0.9360*Al 11 s( 33.33%)p 1.96( 65.23%)d 0.04( 1.44%) 0.0000 0.0004 -0.5772 0.0048 -0.0119 0.0001 -0.4823 0.0153 0.0008 0.6454 -0.0537 0.0000 0.0021 0.0000 0.1115 0.0001 -0.0004 0.0310 0.0320 126. (0.10506) BD*( 2) N 7 -Al 11 ( 6.52%) 0.2554* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0005 -0.0001 0.0000 -0.0001 0.0000 -0.0017 0.0000 -1.0000 0.0017 0.0000 -0.0007 -0.0016 0.0000 -0.0001 ( 93.48%) -0.9668*Al 11 s( 0.00%)p 1.00( 97.34%)d 0.03( 2.66%) 0.0000 0.0000 -0.0013 -0.0001 -0.0001 0.0000 -0.0025 -0.0001 0.0000 0.0003 -0.0001 -0.0012 -0.9830 -0.0843 0.0002 -0.1038 0.1258 -0.0001 0.0002 127. (0.03437) BD*( 1) N 8 -Al 10 ( 12.39%) 0.3519* N 8 s( 36.78%)p 1.72( 63.18%)d 0.00( 0.04%) 0.0000 0.6063 0.0123 0.0002 -0.2772 0.0114 -0.7447 0.0124 -0.0007 0.0000 0.0053 0.0000 -0.0001 -0.0139 -0.0152 ( 87.61%) -0.9360*Al 10 s( 33.33%)p 1.96( 65.22%)d 0.04( 1.44%) 0.0000 -0.0004 0.5772 -0.0049 0.0119 0.0007 0.3179 -0.0388 0.0004 0.7403 -0.0401 0.0000 -0.0021 0.0000 0.0826 -0.0003 -0.0003 -0.0810 -0.0320 128. (0.10504) BD*( 2) N 8 -Al 10 ( 6.52%) 0.2554* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0005 -0.0001 0.0000 0.0016 0.0000 0.0007 0.0000 -1.0000 0.0017 0.0000 0.0017 0.0002 0.0000 -0.0001 ( 93.48%) -0.9668*Al 10 s( 0.00%)p 1.00( 97.34%)d 0.03( 2.66%) 0.0000 0.0000 -0.0012 -0.0001 -0.0001 0.0000 0.0011 0.0001 0.0000 -0.0023 -0.0001 -0.0012 -0.9830 -0.0843 0.0000 -0.0572 -0.1528 0.0002 0.0002 129. (0.03438) BD*( 1) N 8 -Al 12 ( 12.39%) 0.3520* N 8 s( 36.77%)p 1.72( 63.19%)d 0.00( 0.04%) 0.0000 -0.6062 -0.0122 -0.0002 0.4436 -0.0140 -0.6594 0.0094 -0.0001 0.0000 0.0110 0.0001 -0.0001 0.0100 0.0152 ( 87.61%) -0.9360*Al 12 s( 33.33%)p 1.96( 65.23%)d 0.04( 1.44%) 0.0000 0.0004 -0.5772 0.0048 -0.0118 -0.0008 -0.4820 0.0472 0.0002 0.6456 -0.0299 0.0000 0.0014 0.0000 0.1104 0.0004 -0.0001 0.0346 0.0320 130. (0.03437) BD*( 1) N 9 -Al 11 ( 12.39%) 0.3519* N 9 s( 36.78%)p 1.72( 63.17%)d 0.00( 0.04%) 0.0000 0.6064 0.0122 0.0002 -0.3492 0.0012 -0.7138 0.0168 0.0001 0.0000 0.0141 0.0000 -0.0001 -0.0045 -0.0152 ( 87.61%) -0.9360*Al 11 s( 33.33%)p 1.96( 65.23%)d 0.04( 1.44%) 0.0000 -0.0004 0.5772 -0.0049 0.0119 -0.0002 0.3180 -0.0024 0.0008 0.7403 -0.0558 0.0000 -0.0014 0.0000 0.0852 0.0001 -0.0004 -0.0783 -0.0320 131. (0.03439) BD*( 1) N 9 -Al 12 ( 12.39%) 0.3520* N 9 s( 36.77%)p 1.72( 63.18%)d 0.00( 0.04%) 0.0000 -0.6063 -0.0122 -0.0002 -0.7836 0.0164 -0.1324 -0.0036 0.0007 0.0000 -0.0094 -0.0001 0.0000 -0.0115 0.0152 ( 87.61%) -0.9360*Al 12 s( 33.33%)p 1.96( 65.23%)d 0.04( 1.44%) 0.0000 0.0004 -0.5772 0.0048 -0.0119 0.0007 0.8001 -0.0542 -0.0004 0.0950 0.0136 0.0000 0.0021 0.0000 -0.0288 -0.0004 0.0001 -0.1120 0.0320 132. (0.10507) BD*( 2) N 9 -Al 12 ( 6.53%) 0.2554* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0005 -0.0001 0.0000 -0.0014 0.0000 0.0010 0.0000 -1.0000 0.0017 0.0000 -0.0010 0.0014 0.0000 -0.0001 ( 93.47%) -0.9668*Al 12 s( 0.00%)p 1.00( 97.34%)d 0.03( 2.66%) 0.0000 0.0000 -0.0013 -0.0001 -0.0001 0.0000 0.0015 0.0000 0.0000 0.0021 0.0001 -0.0012 -0.9830 -0.0843 -0.0002 0.1609 0.0269 -0.0001 0.0002 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 ======================================================================================== 7. BD ( 1) N 7 -Al 10 89.9 4.1 -- -- -- 90.1 185.3 1.2 8. BD ( 1) N 7 -Al 11 89.9 129.4 -- -- -- 90.2 308.2 1.2 9. BD ( 2) N 7 -Al 11 89.9 129.4 179.9 265.2 90.1 0.1 354.7 90.0 10. BD ( 1) N 8 -Al 10 89.9 249.4 -- -- -- 90.2 68.2 1.2 11. BD ( 2) N 8 -Al 10 89.9 249.4 179.9 24.7 90.1 0.1 115.3 90.0 12. BD ( 1) N 8 -Al 12 89.9 124.1 -- -- -- 90.1 305.3 1.2 13. BD ( 1) N 9 -Al 11 89.9 244.1 -- -- -- 90.1 65.3 1.2 14. BD ( 1) N 9 -Al 12 89.9 9.4 -- -- -- 90.2 188.2 1.2 15. BD ( 2) N 9 -Al 12 89.9 9.4 179.9 145.0 90.1 0.1 235.2 90.0 126. BD*( 2) N 7 -Al 11 89.9 129.4 179.9 265.2 90.1 0.1 354.7 90.0 128. BD*( 2) N 8 -Al 10 89.9 249.4 179.9 24.7 90.1 0.1 115.3 90.0 132. BD*( 2) N 9 -Al 12 89.9 9.4 179.9 145.0 90.1 0.1 235.2 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 -Al 10 / 91. RY*( 4)Al 10 0.53 1.05 0.021 1. BD ( 1) H 1 -Al 10 /124. BD*( 1) N 7 -Al 10 6.37 0.59 0.055 1. BD ( 1) H 1 -Al 10 /125. BD*( 1) N 7 -Al 11 0.66 0.59 0.018 1. BD ( 1) H 1 -Al 10 /127. BD*( 1) N 8 -Al 10 6.37 0.59 0.055 1. BD ( 1) H 1 -Al 10 /129. BD*( 1) N 8 -Al 12 0.66 0.59 0.018 3. BD ( 1) H 3 -Al 12 /111. RY*( 4)Al 12 0.53 1.05 0.021 3. BD ( 1) H 3 -Al 12 /127. BD*( 1) N 8 -Al 10 0.66 0.59 0.018 3. BD ( 1) H 3 -Al 12 /129. BD*( 1) N 8 -Al 12 6.37 0.59 0.055 3. BD ( 1) H 3 -Al 12 /130. BD*( 1) N 9 -Al 11 0.66 0.59 0.018 3. BD ( 1) H 3 -Al 12 /131. BD*( 1) N 9 -Al 12 6.37 0.59 0.055 5. BD ( 1) H 5 -Al 11 /101. RY*( 4)Al 11 0.53 1.05 0.021 5. BD ( 1) H 5 -Al 11 /124. BD*( 1) N 7 -Al 10 0.66 0.59 0.018 5. BD ( 1) H 5 -Al 11 /125. BD*( 1) N 7 -Al 11 6.37 0.59 0.055 5. BD ( 1) H 5 -Al 11 /130. BD*( 1) N 9 -Al 11 6.37 0.59 0.055 5. BD ( 1) H 5 -Al 11 /131. BD*( 1) N 9 -Al 12 0.66 0.59 0.018 7. BD ( 1) N 7 -Al 10 /118. BD*( 1) H 1 -Al 10 1.55 0.82 0.032 7. BD ( 1) N 7 -Al 10 /122. BD*( 1) H 5 -Al 11 1.91 0.82 0.035 7. BD ( 1) N 7 -Al 10 /123. BD*( 1) H 6 - N 7 1.10 1.07 0.031 7. BD ( 1) N 7 -Al 10 /125. BD*( 1) N 7 -Al 11 1.60 0.81 0.032 7. BD ( 1) N 7 -Al 10 /127. BD*( 1) N 8 -Al 10 2.76 0.81 0.042 7. BD ( 1) N 7 -Al 10 /130. BD*( 1) N 9 -Al 11 0.71 0.81 0.021 8. BD ( 1) N 7 -Al 11 /118. BD*( 1) H 1 -Al 10 1.91 0.82 0.035 8. BD ( 1) N 7 -Al 11 /122. BD*( 1) H 5 -Al 11 1.55 0.82 0.032 8. BD ( 1) N 7 -Al 11 /123. BD*( 1) H 6 - N 7 1.10 1.07 0.031 8. BD ( 1) N 7 -Al 11 /124. BD*( 1) N 7 -Al 10 1.60 0.81 0.032 8. BD ( 1) N 7 -Al 11 /127. BD*( 1) N 8 -Al 10 0.71 0.81 0.021 8. BD ( 1) N 7 -Al 11 /130. BD*( 1) N 9 -Al 11 2.76 0.81 0.042 9. BD ( 2) N 7 -Al 11 / 55. RY*( 2) H 6 0.65 2.51 0.037 9. BD ( 2) N 7 -Al 11 / 88. RY*( 1)Al 10 2.34 0.91 0.042 9. BD ( 2) N 7 -Al 11 / 92. RY*( 5)Al 10 0.99 0.53 0.021 9. BD ( 2) N 7 -Al 11 /128. BD*( 2) N 8 -Al 10 17.32 0.27 0.062 10. BD ( 1) N 8 -Al 10 /118. BD*( 1) H 1 -Al 10 1.55 0.82 0.032 10. BD ( 1) N 8 -Al 10 /119. BD*( 1) H 2 - N 8 1.09 1.07 0.031 10. BD ( 1) N 8 -Al 10 /120. BD*( 1) H 3 -Al 12 1.91 0.82 0.035 10. BD ( 1) N 8 -Al 10 /124. BD*( 1) N 7 -Al 10 2.76 0.81 0.042 10. BD ( 1) N 8 -Al 10 /129. BD*( 1) N 8 -Al 12 1.60 0.81 0.032 10. BD ( 1) N 8 -Al 10 /131. BD*( 1) N 9 -Al 12 0.71 0.81 0.021 11. BD ( 2) N 8 -Al 10 / 39. RY*( 2) H 2 0.65 2.51 0.037 11. BD ( 2) N 8 -Al 10 /108. RY*( 1)Al 12 2.33 0.91 0.042 11. BD ( 2) N 8 -Al 10 /112. RY*( 5)Al 12 0.99 0.53 0.021 11. BD ( 2) N 8 -Al 10 /132. BD*( 2) N 9 -Al 12 17.32 0.27 0.062 12. BD ( 1) N 8 -Al 12 /118. BD*( 1) H 1 -Al 10 1.91 0.82 0.035 12. BD ( 1) N 8 -Al 12 /119. BD*( 1) H 2 - N 8 1.09 1.07 0.031 12. BD ( 1) N 8 -Al 12 /120. BD*( 1) H 3 -Al 12 1.55 0.82 0.032 12. BD ( 1) N 8 -Al 12 /124. BD*( 1) N 7 -Al 10 0.71 0.81 0.021 12. BD ( 1) N 8 -Al 12 /127. BD*( 1) N 8 -Al 10 1.60 0.81 0.032 12. BD ( 1) N 8 -Al 12 /131. BD*( 1) N 9 -Al 12 2.76 0.81 0.042 13. BD ( 1) N 9 -Al 11 /120. BD*( 1) H 3 -Al 12 1.91 0.82 0.035 13. BD ( 1) N 9 -Al 11 /121. BD*( 1) H 4 - N 9 1.10 1.07 0.031 13. BD ( 1) N 9 -Al 11 /122. BD*( 1) H 5 -Al 11 1.55 0.82 0.032 13. BD ( 1) N 9 -Al 11 /125. BD*( 1) N 7 -Al 11 2.76 0.81 0.042 13. BD ( 1) N 9 -Al 11 /129. BD*( 1) N 8 -Al 12 0.71 0.81 0.021 13. BD ( 1) N 9 -Al 11 /131. BD*( 1) N 9 -Al 12 1.60 0.81 0.032 14. BD ( 1) N 9 -Al 12 /120. BD*( 1) H 3 -Al 12 1.55 0.82 0.032 14. BD ( 1) N 9 -Al 12 /121. BD*( 1) H 4 - N 9 1.09 1.07 0.031 14. BD ( 1) N 9 -Al 12 /122. BD*( 1) H 5 -Al 11 1.91 0.82 0.035 14. BD ( 1) N 9 -Al 12 /125. BD*( 1) N 7 -Al 11 0.71 0.81 0.021 14. BD ( 1) N 9 -Al 12 /129. BD*( 1) N 8 -Al 12 2.76 0.81 0.042 14. BD ( 1) N 9 -Al 12 /130. BD*( 1) N 9 -Al 11 1.60 0.81 0.032 15. BD ( 2) N 9 -Al 12 / 47. RY*( 2) H 4 0.65 2.51 0.037 15. BD ( 2) N 9 -Al 12 / 98. RY*( 1)Al 11 2.33 0.91 0.042 15. BD ( 2) N 9 -Al 12 /102. RY*( 5)Al 11 0.99 0.53 0.021 15. BD ( 2) N 9 -Al 12 /126. BD*( 2) N 7 -Al 11 17.32 0.27 0.062 20. CR ( 2)Al 10 /119. BD*( 1) H 2 - N 8 0.77 5.14 0.056 20. CR ( 2)Al 10 /123. BD*( 1) H 6 - N 7 0.77 5.14 0.056 20. CR ( 2)Al 10 /124. BD*( 1) N 7 -Al 10 0.73 4.87 0.054 20. CR ( 2)Al 10 /125. BD*( 1) N 7 -Al 11 2.13 4.87 0.092 20. CR ( 2)Al 10 /127. BD*( 1) N 8 -Al 10 0.73 4.87 0.054 20. CR ( 2)Al 10 /129. BD*( 1) N 8 -Al 12 2.13 4.87 0.092 23. CR ( 5)Al 10 /128. BD*( 2) N 8 -Al 10 1.08 2.70 0.050 25. CR ( 2)Al 11 /121. BD*( 1) H 4 - N 9 0.77 5.14 0.056 25. CR ( 2)Al 11 /123. BD*( 1) H 6 - N 7 0.77 5.14 0.056 25. CR ( 2)Al 11 /124. BD*( 1) N 7 -Al 10 2.13 4.87 0.092 25. CR ( 2)Al 11 /125. BD*( 1) N 7 -Al 11 0.73 4.87 0.054 25. CR ( 2)Al 11 /130. BD*( 1) N 9 -Al 11 0.73 4.87 0.054 25. CR ( 2)Al 11 /131. BD*( 1) N 9 -Al 12 2.13 4.87 0.092 28. CR ( 5)Al 11 /126. BD*( 2) N 7 -Al 11 1.08 2.70 0.050 30. CR ( 2)Al 12 /119. BD*( 1) H 2 - N 8 0.77 5.14 0.056 30. CR ( 2)Al 12 /121. BD*( 1) H 4 - N 9 0.77 5.14 0.056 30. CR ( 2)Al 12 /127. BD*( 1) N 8 -Al 10 2.13 4.87 0.092 30. CR ( 2)Al 12 /129. BD*( 1) N 8 -Al 12 0.73 4.87 0.054 30. CR ( 2)Al 12 /130. BD*( 1) N 9 -Al 11 2.13 4.87 0.092 30. CR ( 2)Al 12 /131. BD*( 1) N 9 -Al 12 0.73 4.87 0.054 33. CR ( 5)Al 12 /132. BD*( 2) N 9 -Al 12 1.08 2.70 0.050 126. BD*( 2) N 7 -Al 11 / 98. RY*( 1)Al 11 1.06 0.63 0.097 126. BD*( 2) N 7 -Al 11 /102. RY*( 5)Al 11 1.65 0.26 0.081 128. BD*( 2) N 8 -Al 10 / 88. RY*( 1)Al 10 1.06 0.63 0.097 128. BD*( 2) N 8 -Al 10 / 92. RY*( 5)Al 10 1.65 0.26 0.081 132. BD*( 2) N 9 -Al 12 /108. RY*( 1)Al 12 1.06 0.63 0.097 132. BD*( 2) N 9 -Al 12 /112. RY*( 5)Al 12 1.65 0.26 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6N3Al3) 1. BD ( 1) H 1 -Al 10 1.95813 -0.34879 124(g),127(g),125(v),129(v) 91(g) 2. BD ( 1) H 2 - N 8 1.98951 -0.61605 3. BD ( 1) H 3 -Al 12 1.95814 -0.34879 131(g),129(g),127(v),130(v) 111(g) 4. BD ( 1) H 4 - N 9 1.98951 -0.61601 5. BD ( 1) H 5 -Al 11 1.95814 -0.34880 130(g),125(g),124(v),131(v) 101(g) 6. BD ( 1) H 6 - N 7 1.98950 -0.61600 7. BD ( 1) N 7 -Al 10 1.97488 -0.56447 127(g),122(v),125(g),118(g) 123(g),130(v) 8. BD ( 1) N 7 -Al 11 1.97488 -0.56450 130(g),118(v),124(g),122(g) 123(g),127(v) 9. BD ( 2) N 7 -Al 11 1.88558 -0.24700 128(v),88(v),92(v),55(v) 10. BD ( 1) N 8 -Al 10 1.97489 -0.56448 124(g),120(v),129(g),118(g) 119(g),131(v) 11. BD ( 2) N 8 -Al 10 1.88555 -0.24699 132(v),108(v),112(v),39(v) 12. BD ( 1) N 8 -Al 12 1.97487 -0.56441 131(g),118(v),127(g),120(g) 119(g),124(v) 13. BD ( 1) N 9 -Al 11 1.97489 -0.56449 125(g),120(v),131(g),122(g) 121(g),129(v) 14. BD ( 1) N 9 -Al 12 1.97487 -0.56441 129(g),122(v),130(g),120(g) 121(g),125(v) 15. BD ( 2) N 9 -Al 12 1.88556 -0.24698 126(v),98(v),102(v),47(v) 16. CR ( 1) N 7 1.99978 -14.15175 17. CR ( 1) N 8 1.99978 -14.15179 18. CR ( 1) N 9 1.99978 -14.15175 19. CR ( 1)Al 10 2.00000 -55.43109 20. CR ( 2)Al 10 1.99852 -4.63326 129(v),125(v),119(v),123(v) 124(g),127(g) 21. CR ( 3)Al 10 1.99947 -2.65597 22. CR ( 4)Al 10 1.99948 -2.65661 23. CR ( 5)Al 10 1.99948 -2.66943 128(g) 24. CR ( 1)Al 11 2.00000 -55.43105 25. CR ( 2)Al 11 1.99852 -4.63324 124(v),131(v),121(v),123(v) 130(g),125(g) 26. CR ( 3)Al 11 1.99949 -2.65738 27. CR ( 4)Al 11 1.99945 -2.65517 28. CR ( 5)Al 11 1.99948 -2.66941 126(g) 29. CR ( 1)Al 12 2.00000 -55.43115 30. CR ( 2)Al 12 1.99852 -4.63326 127(v),130(v),119(v),121(v) 129(g),131(g) 31. CR ( 3)Al 12 1.99946 -2.65553 32. CR ( 4)Al 12 1.99948 -2.65709 33. CR ( 5)Al 12 1.99948 -2.66945 132(g) 34. RY*( 1) H 1 0.00025 0.83352 35. RY*( 2) H 1 0.00001 2.29060 36. RY*( 3) H 1 0.00001 2.38592 37. RY*( 4) H 1 0.00000 2.10523 38. RY*( 1) H 2 0.00082 0.69999 39. RY*( 2) H 2 0.00031 2.26443 40. RY*( 3) H 2 0.00009 2.43554 41. RY*( 4) H 2 0.00000 2.98030 42. RY*( 1) H 3 0.00025 0.83351 43. RY*( 2) H 3 0.00002 2.21691 44. RY*( 3) H 3 0.00001 2.45956 45. RY*( 4) H 3 0.00000 2.10523 46. RY*( 1) H 4 0.00082 0.69990 47. RY*( 2) H 4 0.00031 2.26444 48. RY*( 3) H 4 0.00009 2.43558 49. RY*( 4) H 4 0.00000 2.98047 50. RY*( 1) H 5 0.00025 0.83349 51. RY*( 2) H 5 0.00002 2.16365 52. RY*( 3) H 5 0.00001 2.51291 53. RY*( 4) H 5 0.00000 2.10524 54. RY*( 1) H 6 0.00082 0.69999 55. RY*( 2) H 6 0.00031 2.26443 56. RY*( 3) H 6 0.00009 2.43561 57. RY*( 4) H 6 0.00000 2.98036 58. RY*( 1) N 7 0.00058 1.01319 59. RY*( 2) N 7 0.00025 0.91667 60. RY*( 3) N 7 0.00011 1.24676 61. RY*( 4) N 7 0.00008 0.92960 62. RY*( 5) N 7 0.00005 2.48024 63. RY*( 6) N 7 0.00001 2.29599 64. RY*( 7) N 7 0.00002 2.15985 65. RY*( 8) N 7 0.00000 1.76082 66. RY*( 9) N 7 0.00000 3.29267 67. RY*( 10) N 7 0.00000 1.82649 68. RY*( 1) N 8 0.00059 1.01324 69. RY*( 2) N 8 0.00025 0.91663 70. RY*( 3) N 8 0.00011 1.24668 71. RY*( 4) N 8 0.00008 0.92961 72. RY*( 5) N 8 0.00005 2.48036 73. RY*( 6) N 8 0.00001 2.17233 74. RY*( 7) N 8 0.00002 2.17388 75. RY*( 8) N 8 0.00000 1.84413 76. RY*( 9) N 8 0.00000 3.40204 77. RY*( 10) N 8 0.00000 1.74311 78. RY*( 1) N 9 0.00058 1.01322 79. RY*( 2) N 9 0.00025 0.91665 80. RY*( 3) N 9 0.00011 1.24656 81. RY*( 4) N 9 0.00008 0.92967 82. RY*( 5) N 9 0.00005 2.48059 83. RY*( 6) N 9 0.00002 2.17327 84. RY*( 7) N 9 0.00000 1.80400 85. RY*( 8) N 9 0.00000 1.78325 86. RY*( 9) N 9 0.00001 2.17650 87. RY*( 10) N 9 0.00000 3.39858 88. RY*( 1)Al 10 0.00915 0.65922 89. RY*( 2)Al 10 0.00294 1.02125 90. RY*( 3)Al 10 0.00166 1.09417 91. RY*( 4)Al 10 0.00075 0.70397 92. RY*( 5)Al 10 0.00035 0.28687 93. RY*( 6)Al 10 0.00021 1.99056 94. RY*( 7)Al 10 0.00004 0.75256 95. RY*( 8)Al 10 0.00001 0.52060 96. RY*( 9)Al 10 0.00001 0.45811 97. RY*( 10)Al 10 0.00001 0.45939 98. RY*( 1)Al 11 0.00915 0.65922 99. RY*( 2)Al 11 0.00294 1.02113 100. RY*( 3)Al 11 0.00166 1.09418 101. RY*( 4)Al 11 0.00075 0.70425 102. RY*( 5)Al 11 0.00035 0.28682 103. RY*( 6)Al 11 0.00021 1.99034 104. RY*( 7)Al 11 0.00004 0.75310 105. RY*( 8)Al 11 0.00002 0.45393 106. RY*( 9)Al 11 0.00000 0.46324 107. RY*( 10)Al 11 0.00001 0.52067 108. RY*( 1)Al 12 0.00915 0.65920 109. RY*( 2)Al 12 0.00294 1.02087 110. RY*( 3)Al 12 0.00166 1.09400 111. RY*( 4)Al 12 0.00075 0.70433 112. RY*( 5)Al 12 0.00035 0.28684 113. RY*( 6)Al 12 0.00021 1.98988 114. RY*( 7)Al 12 0.00004 0.75293 115. RY*( 8)Al 12 0.00001 0.52063 116. RY*( 9)Al 12 0.00002 0.45401 117. RY*( 10)Al 12 0.00000 0.46362 118. BD*( 1) H 1 -Al 10 0.02418 0.25891 119. BD*( 1) H 2 - N 8 0.00460 0.50657 120. BD*( 1) H 3 -Al 12 0.02417 0.25888 121. BD*( 1) H 4 - N 9 0.00460 0.50657 122. BD*( 1) H 5 -Al 11 0.02417 0.25893 123. BD*( 1) H 6 - N 7 0.00460 0.50654 124. BD*( 1) N 7 -Al 10 0.03438 0.24152 125. BD*( 1) N 7 -Al 11 0.03437 0.24154 126. BD*( 2) N 7 -Al 11 0.10506 0.02631 128(v),132(v),102(g),98(g) 127. BD*( 1) N 8 -Al 10 0.03437 0.24153 128. BD*( 2) N 8 -Al 10 0.10504 0.02630 126(v),132(v),92(g),88(g) 129. BD*( 1) N 8 -Al 12 0.03438 0.24142 130. BD*( 1) N 9 -Al 11 0.03437 0.24154 131. BD*( 1) N 9 -Al 12 0.03439 0.24143 132. BD*( 2) N 9 -Al 12 0.10507 0.02625 128(v),126(v),112(g),108(g) ------------------------------- Total Lewis 65.33906 ( 98.9986%) Valence non-Lewis 0.60775 ( 0.9208%) Rydberg non-Lewis 0.05319 ( 0.0806%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 Full mass-weighted force constant matrix: Low frequencies --- -10.5470 -0.0013 0.0012 0.0015 6.2113 8.4744 Low frequencies --- 133.7919 134.9348 194.8417 Diagonal vibrational polarizability: 33.1470423 33.1780899 49.6834721 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 133.7893 134.9331 194.8392 Red. masses -- 3.8995 3.9174 2.7865 Frc consts -- 0.0411 0.0420 0.0623 IR Inten -- 0.0000 0.0010 3.2037 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.44 0.00 0.00 -0.38 0.00 0.00 -0.54 2 1 0.00 0.00 0.42 0.00 0.00 -0.15 0.00 0.00 0.05 3 1 0.00 0.00 -0.10 0.00 0.00 0.57 0.00 0.00 -0.54 4 1 0.00 0.00 -0.34 0.00 0.00 -0.29 0.00 0.00 0.05 5 1 0.00 0.00 0.55 0.00 0.00 -0.21 0.00 0.00 -0.54 6 1 0.00 0.00 -0.08 0.00 0.00 0.44 0.00 0.00 0.04 7 7 0.00 0.00 -0.06 0.00 0.00 0.32 0.00 0.00 0.18 8 7 0.00 0.00 0.31 0.00 0.00 -0.11 0.00 0.00 0.18 9 7 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 0.19 10 13 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.08 11 13 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.08 12 13 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 -0.08 4 5 6 A A A Frequencies -- 240.7094 241.1506 442.9788 Red. masses -- 9.8368 9.8123 13.2638 Frc consts -- 0.3358 0.3362 1.5335 IR Inten -- 3.7719 3.6689 0.0027 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.24 0.00 -0.15 -0.16 0.00 -0.23 0.31 0.01 2 1 -0.26 0.15 0.00 0.30 0.17 0.00 0.14 0.02 0.02 3 1 0.13 -0.19 0.00 -0.19 -0.24 0.00 -0.15 -0.35 0.01 4 1 -0.26 0.30 0.00 0.15 0.17 0.00 -0.08 0.11 0.02 5 1 0.21 -0.15 0.00 -0.24 -0.16 0.00 0.38 0.04 0.01 6 1 -0.12 0.22 0.00 0.22 0.30 0.00 -0.05 -0.12 0.01 7 7 0.16 0.11 0.00 0.11 0.36 0.00 -0.06 -0.14 0.00 8 7 -0.23 -0.12 0.00 0.33 -0.03 0.00 0.15 0.02 0.00 9 7 -0.23 0.33 0.00 -0.12 -0.03 0.00 -0.09 0.12 0.00 10 13 0.18 -0.27 0.00 0.16 0.07 0.00 -0.23 0.31 0.00 11 13 0.18 0.16 0.00 -0.27 0.07 0.00 0.38 0.05 0.00 12 13 -0.20 -0.06 0.00 -0.06 -0.30 0.00 -0.15 -0.35 0.00 7 8 9 A A A Frequencies -- 461.6361 463.3335 464.7923 Red. masses -- 1.1541 1.1640 1.2981 Frc consts -- 0.1449 0.1472 0.1652 IR Inten -- 0.4580 4.5730 70.9699 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.47 0.00 0.00 -0.16 0.00 0.00 0.56 2 1 0.00 0.00 -0.46 0.00 0.00 0.38 0.00 0.00 0.30 3 1 0.00 0.00 0.04 0.00 0.00 0.68 0.00 0.00 0.25 4 1 0.00 0.00 0.52 0.00 0.00 0.36 0.00 0.00 0.22 5 1 0.00 0.00 0.53 0.00 0.00 -0.19 0.00 0.00 0.48 6 1 0.00 0.00 0.02 0.00 0.00 -0.44 0.00 0.00 0.49 7 7 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 8 7 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.04 9 7 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.05 10 13 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.06 11 13 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.06 12 13 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 523.2968 525.2224 568.8318 Red. masses -- 1.2472 1.2426 1.5616 Frc consts -- 0.2012 0.2020 0.2977 IR Inten -- 0.0065 0.3483 49.4988 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.46 0.00 0.00 -0.26 0.59 0.41 0.00 2 1 0.00 0.00 0.53 0.00 0.00 -0.31 -0.06 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.54 0.05 -0.08 0.00 4 1 0.00 0.00 -0.52 0.00 0.00 -0.32 0.03 -0.03 0.00 5 1 0.00 0.00 0.47 0.00 0.00 -0.24 -0.11 0.64 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.61 -0.04 -0.10 0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.09 -0.04 -0.10 0.00 8 7 0.00 0.00 -0.08 0.00 0.00 0.05 -0.06 0.01 0.00 9 7 0.00 0.00 0.08 0.00 0.00 0.05 0.04 -0.02 0.00 10 13 0.00 0.00 0.04 0.00 0.00 0.02 0.07 0.02 0.00 11 13 0.00 0.00 -0.04 0.00 0.00 0.02 -0.04 0.05 0.00 12 13 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.05 0.00 13 14 15 A A A Frequencies -- 569.2965 583.6236 589.6860 Red. masses -- 1.5601 1.1397 1.0753 Frc consts -- 0.2979 0.2287 0.2203 IR Inten -- 49.1996 479.7011 0.0075 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.24 0.00 0.00 0.00 -0.27 -0.44 -0.33 0.00 2 1 -0.09 -0.02 0.00 0.00 0.00 0.50 -0.02 0.16 0.00 3 1 0.72 -0.30 0.00 0.00 0.00 -0.27 0.52 -0.22 0.00 4 1 -0.05 0.08 0.00 0.00 0.00 0.50 -0.13 -0.09 0.00 5 1 0.01 -0.47 0.00 0.00 0.00 -0.27 -0.07 0.55 0.00 6 1 0.01 0.01 0.00 0.00 0.00 0.53 0.15 -0.06 0.00 7 7 0.03 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 8 7 -0.08 -0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 9 7 -0.05 0.08 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 10 13 -0.01 0.06 0.00 0.00 0.00 0.02 0.02 0.02 0.00 11 13 -0.04 -0.05 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 12 13 0.07 -0.02 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 16 17 18 A A A Frequencies -- 602.2569 749.2307 749.8805 Red. masses -- 7.7197 2.0637 2.0669 Frc consts -- 1.6497 0.6825 0.6848 IR Inten -- 0.0695 122.0684 122.8651 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.07 0.01 0.45 0.37 0.00 0.25 0.12 0.00 2 1 0.40 0.05 -0.02 0.12 -0.34 0.00 0.09 0.26 0.00 3 1 0.04 0.08 0.01 0.07 0.03 0.00 0.59 -0.26 0.00 4 1 -0.24 0.32 -0.02 -0.35 -0.18 0.00 -0.07 -0.22 0.00 5 1 -0.09 -0.01 0.01 -0.03 0.53 0.00 0.09 -0.36 0.00 6 1 -0.16 -0.37 -0.02 0.02 0.15 0.00 -0.40 0.16 0.00 7 7 -0.16 -0.37 0.00 0.05 0.14 0.00 -0.12 0.04 0.00 8 7 0.39 0.05 0.00 0.09 -0.09 0.00 0.11 0.08 0.00 9 7 -0.24 0.32 0.00 -0.13 -0.02 0.00 0.04 -0.14 0.00 10 13 0.05 -0.07 0.00 -0.07 -0.03 0.00 0.00 -0.06 0.00 11 13 -0.08 -0.01 0.00 0.04 -0.06 0.00 0.04 0.05 0.00 12 13 0.03 0.08 0.00 0.01 0.05 0.00 -0.08 0.03 0.00 19 20 21 A A A Frequencies -- 864.6426 881.2474 881.6183 Red. masses -- 3.1297 2.7401 2.7463 Frc consts -- 1.3786 1.2537 1.2577 IR Inten -- 0.0938 326.4332 326.3294 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.26 0.18 0.00 0.07 0.09 0.00 2 1 -0.07 0.54 0.00 -0.01 0.53 0.00 0.11 -0.44 0.00 3 1 0.00 0.00 0.00 0.05 -0.05 0.00 0.30 -0.12 0.00 4 1 -0.44 -0.33 0.00 0.51 0.41 0.00 0.22 0.07 0.00 5 1 0.00 0.01 0.00 -0.05 0.24 0.00 0.00 -0.22 0.00 6 1 0.49 -0.21 0.00 0.16 0.02 0.00 0.63 -0.29 0.00 7 7 0.15 -0.07 0.00 0.07 0.06 0.00 0.17 -0.09 0.00 8 7 -0.02 0.17 0.00 0.04 0.15 0.00 0.08 -0.12 0.00 9 7 -0.14 -0.10 0.00 0.13 0.13 0.00 0.10 -0.02 0.00 10 13 -0.09 -0.07 0.00 -0.10 -0.09 0.00 -0.06 0.01 0.00 11 13 -0.01 0.11 0.00 -0.02 -0.11 0.00 -0.04 0.09 0.00 12 13 0.11 -0.05 0.00 -0.04 -0.03 0.00 -0.12 0.06 0.00 22 23 24 A A A Frequencies -- 1000.9205 1048.0430 1049.3574 Red. masses -- 1.4797 1.6356 1.6313 Frc consts -- 0.8734 1.0585 1.0583 IR Inten -- 0.1288 307.3839 306.3194 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.10 0.00 0.04 0.06 0.00 0.07 0.00 0.00 2 1 -0.06 0.54 0.00 -0.09 0.70 0.00 0.03 -0.34 0.00 3 1 -0.16 0.07 0.00 0.02 0.05 0.00 0.08 -0.03 0.00 4 1 -0.44 -0.33 0.00 0.54 0.39 0.00 0.33 0.26 0.00 5 1 0.02 -0.17 0.00 0.01 0.08 0.00 0.05 -0.04 0.00 6 1 0.48 -0.21 0.00 -0.05 0.01 0.00 0.74 -0.32 0.00 7 7 -0.10 0.04 0.00 0.00 -0.02 0.00 -0.15 0.07 0.00 8 7 0.01 -0.11 0.00 0.01 -0.15 0.00 -0.02 0.07 0.00 9 7 0.09 0.07 0.00 -0.11 -0.09 0.00 -0.08 -0.04 0.00 10 13 0.01 0.01 0.00 0.00 0.03 0.00 0.03 -0.02 0.00 11 13 0.00 -0.01 0.00 0.02 0.02 0.00 0.04 0.00 0.00 12 13 -0.01 0.00 0.00 0.02 0.04 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1938.1452 1940.0020 1948.2665 Red. masses -- 1.0432 1.0432 1.0445 Frc consts -- 2.3088 2.3132 2.3358 IR Inten -- 359.4571 357.4581 8.2693 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.14 0.00 0.42 -0.57 0.00 -0.41 0.55 0.00 2 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.33 0.77 0.00 -0.10 -0.23 0.00 -0.19 -0.44 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.51 0.06 0.00 0.65 0.08 0.00 0.55 0.06 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 13 0.00 0.00 0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 11 13 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 12 13 -0.01 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 28 29 30 A A A Frequencies -- 3582.9096 3584.4437 3584.7641 Red. masses -- 1.0743 1.0742 1.0742 Frc consts -- 8.1254 8.1319 8.1334 IR Inten -- 0.3813 27.5953 27.1445 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.61 0.07 0.00 0.70 0.08 0.00 -0.33 -0.04 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.28 0.38 0.00 0.00 0.00 0.00 -0.52 0.70 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.24 -0.57 0.00 0.28 0.65 0.00 0.13 0.31 0.00 7 7 0.02 0.04 0.00 -0.02 -0.05 0.00 -0.01 -0.02 0.00 8 7 -0.04 -0.01 0.00 -0.05 -0.01 0.00 0.02 0.00 0.00 9 7 0.02 -0.03 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 10 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 13 and mass 26.98154 Atom 11 has atomic number 13 and mass 26.98154 Atom 12 has atomic number 13 and mass 26.98154 Molecular mass: 129.00080 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 827.51230 827.603371655.11452 X 1.00000 0.00312 0.00000 Y -0.00312 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10467 0.10466 0.05233 Rotational constants (GHZ): 2.18092 2.18068 1.09040 Zero-point vibrational energy 182692.8 (Joules/Mol) 43.66462 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.49 194.14 280.33 346.33 346.96 (Kelvin) 637.35 664.19 666.63 668.73 752.91 755.68 818.42 819.09 839.70 848.43 866.51 1077.97 1078.91 1244.03 1267.92 1268.45 1440.10 1507.90 1509.79 2788.56 2791.23 2803.12 5155.00 5157.21 5157.67 Zero-point correction= 0.069584 (Hartree/Particle) Thermal correction to Energy= 0.078083 Thermal correction to Enthalpy= 0.079027 Thermal correction to Gibbs Free Energy= 0.037004 Sum of electronic and zero-point Energies= -895.319844 Sum of electronic and thermal Energies= -895.311346 Sum of electronic and thermal Enthalpies= -895.310401 Sum of electronic and thermal Free Energies= -895.352424 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.998 32.461 88.444 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.477 Rotational 0.889 2.981 28.518 Vibrational 47.220 26.499 19.449 Vibration 1 0.613 1.920 2.891 Vibration 2 0.613 1.918 2.875 Vibration 3 0.636 1.847 2.181 Vibration 4 0.658 1.778 1.798 Vibration 5 0.658 1.777 1.794 Vibration 6 0.803 1.376 0.817 Vibration 7 0.819 1.335 0.761 Vibration 8 0.821 1.331 0.756 Vibration 9 0.822 1.328 0.752 Vibration 10 0.878 1.198 0.602 Vibration 11 0.880 1.194 0.598 Vibration 12 0.925 1.099 0.506 Vibration 13 0.925 1.098 0.506 Vibration 14 0.941 1.067 0.479 Vibration 15 0.947 1.054 0.468 Vibration 16 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.953357D-17 -17.020745 -39.191713 Total V=0 0.967406D+15 14.985609 34.505640 Vib (Bot) 0.434363D-30 -30.362147 -69.911427 Vib (Bot) 1 0.152231D+01 0.182504 0.420230 Vib (Bot) 2 0.150896D+01 0.178678 0.411421 Vib (Bot) 3 0.102538D+01 0.010885 0.025063 Vib (Bot) 4 0.814332D+00 -0.089198 -0.205387 Vib (Bot) 5 0.812678D+00 -0.090081 -0.207420 Vib (Bot) 6 0.389320D+00 -0.409693 -0.943353 Vib (Bot) 7 0.367947D+00 -0.434214 -0.999816 Vib (Bot) 8 0.366083D+00 -0.436421 -1.004896 Vib (Bot) 9 0.364490D+00 -0.438314 -1.009255 Vib (Bot) 10 0.307522D+00 -0.512124 -1.179208 Vib (Bot) 11 0.305851D+00 -0.514491 -1.184659 Vib (Bot) 12 0.270876D+00 -0.567229 -1.306094 Vib (Bot) 13 0.270531D+00 -0.567783 -1.307369 Vib (Bot) 14 0.260148D+00 -0.584779 -1.346503 Vib (Bot) 15 0.255901D+00 -0.591927 -1.362963 Vib (Bot) 16 0.247358D+00 -0.606674 -1.396919 Vib (V=0) 0.440764D+02 1.644206 3.785925 Vib (V=0) 1 0.210232D+01 0.322699 0.743042 Vib (V=0) 2 0.208964D+01 0.320072 0.736993 Vib (V=0) 3 0.164079D+01 0.215053 0.495178 Vib (V=0) 4 0.145558D+01 0.163037 0.375406 Vib (V=0) 5 0.145417D+01 0.162616 0.374437 Vib (V=0) 6 0.113370D+01 0.054496 0.125483 Vib (V=0) 7 0.112079D+01 0.049526 0.114037 Vib (V=0) 8 0.111969D+01 0.049098 0.113052 Vib (V=0) 9 0.111875D+01 0.048734 0.112213 Vib (V=0) 10 0.108700D+01 0.036230 0.083422 Vib (V=0) 11 0.108613D+01 0.035881 0.082618 Vib (V=0) 12 0.106866D+01 0.028839 0.066405 Vib (V=0) 13 0.106850D+01 0.028773 0.066251 Vib (V=0) 14 0.106363D+01 0.026790 0.061686 Vib (V=0) 15 0.106168D+01 0.025994 0.059853 Vib (V=0) 16 0.105784D+01 0.024420 0.056230 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.575896D+08 7.760344 17.868852 Rotational 0.381117D+06 5.581059 12.850863 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002379 -0.000010245 0.000002410 2 1 0.000010108 -0.000025972 -0.000016224 3 1 0.000002772 -0.000010098 -0.000036778 4 1 -0.000008235 -0.000025902 -0.000007884 5 1 -0.000012773 -0.000010138 0.000002113 6 1 -0.000002447 -0.000026108 0.000008847 7 7 0.000049081 0.000066557 -0.000028114 8 7 -0.000027038 0.000066724 0.000077661 9 7 -0.000089318 0.000066947 -0.000048437 10 13 0.000019047 -0.000029998 -0.000020328 11 13 0.000051906 -0.000030074 -0.000002333 12 13 0.000004518 -0.000031692 0.000069067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089318 RMS 0.000036961 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 2 H 1 -0.000002( 1) 3 H 2 0.000003( 2) 1 0.000141( 12) 4 H 3 -0.000039( 3) 2 0.000030( 13) 1 0.000042( 22) 0 5 H 4 -0.000057( 4) 3 -0.000184( 14) 2 0.000268( 23) 0 6 H 5 -0.000033( 5) 4 -0.000270( 15) 3 0.000382( 24) 0 7 N 6 0.000045( 6) 5 0.000004( 16) 4 0.000528( 25) 0 8 N 7 0.000049( 7) 6 0.000122( 17) 5 -0.000101( 26) 0 9 N 7 -0.000009( 8) 6 0.000274( 18) 5 0.000192( 27) 0 10 Al 8 0.000023( 9) 7 -0.000055( 19) 6 0.000055( 28) 0 11 Al 7 0.000040( 10) 6 -0.000115( 20) 5 -0.000091( 29) 0 12 Al 9 0.000022( 11) 7 0.000224( 21) 6 0.000108( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000528054 RMS 0.000169762 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. Eigenvalues --- 0.00204 0.00348 0.00569 0.00604 0.00664 Eigenvalues --- 0.00979 0.02059 0.03821 0.03861 0.05687 Eigenvalues --- 0.06540 0.09431 0.12109 0.21001 0.27772 Eigenvalues --- 0.31861 0.32689 0.36878 0.44266 0.56751 Eigenvalues --- 1.42054 1.64710 2.20664 3.28829 3.83027 Eigenvalues --- 5.26169 7.62654 21.23453 42.36827 65.61253 Angle between quadratic step and forces= 83.30 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 5.95367 0.00000 0.00000 -0.00194 -0.00194 5.95173 B2 5.95396 0.00000 0.00000 0.00131 0.00131 5.95528 B3 5.95374 -0.00004 0.00000 -0.00042 -0.00042 5.95332 B4 5.95373 -0.00006 0.00000 -0.00089 -0.00089 5.95284 B5 5.95336 -0.00003 0.00000 0.00119 0.00119 5.95455 B6 1.91894 0.00005 0.00000 -0.00004 -0.00004 1.91891 B7 5.73072 0.00005 0.00000 0.00137 0.00137 5.73209 B8 5.73040 -0.00001 0.00000 -0.00070 -0.00070 5.72970 B9 3.40263 0.00002 0.00000 0.00026 0.00026 3.40289 B10 3.40253 0.00004 0.00000 -0.00003 -0.00003 3.40251 B11 3.40286 0.00002 0.00000 -0.00013 -0.00013 3.40273 A1 2.46080 0.00014 0.00000 0.00004 0.00004 2.46084 A2 1.72789 0.00003 0.00000 -0.00038 -0.00038 1.72751 A3 2.46089 -0.00018 0.00000 0.00071 0.00071 2.46160 A4 1.72785 -0.00027 0.00000 -0.00019 -0.00019 1.72766 A5 1.23048 0.00000 0.00000 -0.00046 -0.00046 1.23002 A6 2.61788 0.00012 0.00000 -0.00022 -0.00022 2.61765 A7 2.61799 0.00027 0.00000 0.00060 0.00060 2.61859 A8 0.56963 -0.00006 0.00000 -0.00028 -0.00028 0.56935 A9 2.04831 -0.00011 0.00000 0.00042 0.00042 2.04872 A10 1.61683 0.00022 0.00000 0.00081 0.00081 1.61763 D1 -0.00415 0.00004 0.00000 0.00455 0.00455 0.00039 D2 0.00414 0.00027 0.00000 -0.00397 -0.00397 0.00017 D3 -0.00417 0.00038 0.00000 0.00385 0.00385 -0.00033 D4 -0.00155 0.00053 0.00000 0.00175 0.00175 0.00019 D5 3.13572 -0.00010 0.00000 0.00592 0.00592 3.14164 D6 0.00201 0.00019 0.00000 -0.00234 -0.00234 -0.00033 D7 0.00256 0.00005 0.00000 -0.00254 -0.00254 0.00002 D8 0.00046 -0.00009 0.00000 -0.00055 -0.00055 -0.00010 D9 3.13598 0.00011 0.00000 0.00581 0.00581 3.14179 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.005920 0.001800 NO RMS Displacement 0.002220 0.001200 NO Predicted change in Energy=-6.592801D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d,p)|Al3H6N3|PCUSER|11-Mar-2011|1||# fr eq b3lyp/6-31g(d,p) geom=connectivity pop=(full,nbo)||ALUMIZENE freque ncy||0,1|H|H,1,B1|H,2,B2,1,A1|H,3,B3,2,A2,1,D1,0|H,4,B4,3,A3,2,D2,0|H, 5,B5,4,A4,3,D3,0|N,6,B6,5,A5,4,D4,0|N,7,B7,6,A6,5,D5,0|N,7,B8,6,A7,5,D 6,0|Al,8,B9,7,A8,6,D7,0|Al,7,B10,6,A9,5,D8,0|Al,9,B11,7,A10,6,D9,0||B1 =3.15054883|B2=3.15070192|B3=3.15058333|B4=3.15057796|B5=3.15038254|B6 =1.01546117|B7=3.03256442|B8=3.03239617|B9=1.80059613|B10=1.80054334|B 11=1.80071819|A1=140.99366756|A2=99.00088023|A3=140.99860993|A4=98.998 77926|A5=70.50141774|A6=149.99337085|A7=150.00000055|A8=32.63760043|A9 =117.35925615|A10=92.637425|D1=-0.23794622|D2=0.2374169|D3=-0.23906717 |D4=-0.08901342|D5=179.66331997|D6=0.11536962|D7=0.14650124|D8=0.02614 255|D9=179.67830254||Version=IA32W-G03RevE.01|State=1-A|HF=-895.389428 4|RMSD=1.591e-009|RMSF=3.696e-005|ZeroPoint=0.069584|Thermal=0.0780829 |Dipole=-0.0001603,0.0027377,-0.0000143|DipoleDeriv=-0.4220278,0.00049 05,-0.0405026,0.0005619,-0.2717179,0.0001106,-0.0404038,0.0000507,-0.4 091983,0.0906182,0.0008944,0.0422167,0.0010439,0.2460262,-0.0003717,0. 0419406,-0.0003179,0.1950944,-0.3772146,0.0003464,0.0146652,0.0003603, -0.2716597,-0.0004328,0.0146845,-0.0003542,-0.4537972,0.1320833,-0.000 0517,-0.0663768,-0.0001752,0.2459945,-0.0002796,-0.066289,-0.0001768,0 .153182,-0.4474849,0.0004289,0.0258211,0.0003429,-0.2716181,-0.000122, 0.0258133,-0.0001536,-0.3837025,0.205708,0.0000662,0.0238381,0.0000379 ,0.2463728,0.0003199,0.0240509,0.0001639,0.0800029,-1.5728885,0.002417 4,-0.1137109,0.0025335,-0.722157,-0.0007349,-0.1142823,-0.0000897,-0.9 778874,-1.0276593,0.0005424,-0.2004927,-0.0000747,-0.7216062,0.0000184 ,-0.1997802,-0.000193,-1.5224052,-1.2257274,0.0019277,0.3143822,0.0024 322,-0.7216794,-0.0010335,0.3141713,-0.0014457,-1.3254991,1.5437629,-0 .0029677,-0.027264,-0.0031541,0.7471912,0.0002697,-0.0269965,0.0004261 ,1.5522795,1.5267722,-0.0015421,0.0173438,-0.0013067,0.7471778,0.00047 88,0.017322,0.0005608,1.5696885,1.5740578,-0.0025525,0.0100798,-0.0026 019,0.7476758,0.0017771,0.0097691,0.0015292,1.5222425|Polar=99.3845196 ,-0.1134916,60.8071428,0.0007144,0.0404958,99.3797653|PG=C01 [X(Al3H6N 3)]|NImag=0||0.08704347,-0.00040740,0.00717455,0.06116764,-0.00031793, 0.06749328,-0.00007635,-0.00000454,-0.00006447,0.41068782,-0.00000385, -0.00080156,-0.00000104,-0.00223553,0.00920472,-0.00152852,0.00000904, 0.00148526,-0.13343753,0.00079121,0.08122631,0.00026689,-0.00000045,-0 .00072248,0.00131350,-0.00000234,0.00165480,0.01944245,-0.00000136,-0. 00017338,-0.00000099,-0.00000918,-0.00079856,-0.00000412,-0.00011272,0 .00720326,-0.00002535,0.00000162,-0.00065646,0.00018859,0.00000319,0.0 0007930,-0.02210731,0.00048703,0.13464558,0.00007007,-0.00000043,-0.00 008677,-0.00054765,0.00000155,-0.00090217,0.00180398,-0.00000425,0.000 44847,0.27916475,-0.00000109,-0.00013469,0.00000017,0.00000792,0.00101 110,0.00000060,-0.00001159,-0.00080050,0.00000100,0.00016641,0.0091742 4,-0.00008675,0.00000072,0.00009762,0.00052747,-0.00000453,0.00042739, -0.00102418,0.00000451,-0.00036926,0.20944804,0.00022690,0.21288118,-0 .00074985,0.00000415,0.00013595,0.00001533,0.00000011,0.00005503,-0.00 010183,0.00000101,0.00023842,-0.00040403,0.00000107,0.00079930,0.12515 867,-0.00000151,-0.00017339,0.00000053,-0.00000070,-0.00013442,0.00000 025,-0.00000146,-0.00017338,0.00000052,-0.00000042,-0.00080327,0.00000 311,-0.00010501,0.00715008,-0.00056123,0.00000350,0.00035993,0.0000553 3,-0.00000003,0.00015153,0.00093485,-0.00000527,-0.00028795,-0.0006738 0,0.00000147,0.00183411,-0.03893242,0.00003738,0.02910608,0.00121338,- 0.00000615,-0.00173087,0.00002187,0.00000406,0.00122697,0.00016500,-0. 00000079,0.00003123,0.00034500,-0.00000013,-0.00104290,0.00040925,-0.0 0000228,0.00180786,0.04819700,-0.00000989,-0.00080827,0.00000667,0.000 00573,0.00100695,-0.00000544,-0.00000094,-0.00013441,0.00000056,-0.000 00026,0.00100895,-0.00000015,0.00000006,-0.00080656,-0.00000163,-0.000 01749,0.00936076,-0.00026718,-0.00000080,0.00020815,-0.00019825,0.0000 0246,-0.00014210,0.00003139,-0.00000027,0.00000150,0.00038582,0.000000 25,-0.00046513,0.00033826,-0.00000224,0.00100080,-0.07594632,-0.000267 18,0.44388379,-0.00843568,0.00005579,0.00296355,0.00089936,0.00000067, 0.00039717,0.00229141,-0.00000614,0.00056881,0.00053800,0.00000062,0.0 0119918,-0.00787980,0.00001346,-0.00792080,-0.04258325,-0.00001282,0.0 7461298,0.36930225,0.00005770,0.00499683,-0.00001170,0.00000048,0.0011 2361,0.00000212,-0.00000625,-0.00003286,-0.00000231,0.00000060,0.00113 406,-0.00000026,0.00001715,0.00499211,0.00001099,0.00000522,-0.0105283 5,0.00024088,-0.00088980,0.02972055,-0.00651921,0.00003011,0.00504751, 0.00024994,0.00000172,-0.00362759,0.00057052,-0.00000277,-0.00067815,0 .00135631,-0.00000153,-0.00326278,0.00155824,0.00000043,0.00449750,0.0 7470342,0.00033187,-0.43135215,-0.04149849,-0.00011822,0.58570482,0.00 417208,0.00000605,-0.00851202,-0.39869426,0.00223883,0.13116265,0.0032 1749,0.00000781,-0.00018921,-0.00277635,0.00002022,0.00188401,-0.00043 179,0.00000178,0.00100262,-0.00342323,0.00002172,0.00094146,0.00338716 ,-0.00000915,0.01681426,0.56752265,0.00000441,0.00500123,0.00003709,0. 00215116,-0.01043566,-0.00076148,-0.00001990,0.00498583,-0.00003152,0. 00002077,0.00114097,-0.00001047,0.00000230,-0.00003408,-0.00000078,0.0 0002267,0.00112398,-0.00000499,0.00001011,0.00308104,-0.00008016,-0.00 245823,0.02968399,0.00096896,-0.00000487,-0.00753649,0.13111283,-0.000 79173,-0.07499106,-0.00967401,-0.00000017,-0.00657577,0.00172666,-0.00 000957,0.00004802,0.00100008,-0.00000060,0.00204197,0.00108111,-0.0000 0526,0.00069489,0.01394378,-0.00004534,-0.00143175,-0.07323967,0.00087 319,0.38692992,0.00056259,-0.00000308,-0.00156961,-0.00119098,-0.00000 084,-0.00236890,-0.00137575,0.00002448,0.00222119,-0.26951166,-0.00023 044,-0.20578117,0.00014419,0.00001056,0.01145567,-0.00222014,0.0000015 3,-0.00205222,0.01308392,-0.00001826,-0.01152293,-0.01335281,0.0000565 0,-0.00415906,0.49522616,-0.00000349,-0.00003660,0.00000573,-0.0000011 1,0.00113739,-0.00000204,0.00005195,0.00498376,-0.00002701,-0.00015954 ,-0.01041734,-0.00019767,0.00000645,0.00499625,-0.00001951,0.00000049, 0.00112821,-0.00000028,-0.00002588,0.00299345,-0.00000327,0.00002044,0 .00295915,0.00004135,-0.00059822,0.02978108,-0.00156875,0.00000607,0.0 0105986,-0.00221298,-0.00000164,-0.00152214,0.01169713,-0.00005819,-0. 00202743,-0.20578850,-0.00025746,-0.20438524,0.00197791,-0.00000879,-0 .00354202,-0.00220091,0.00000064,-0.00049177,-0.00838977,0.00001950,-0 .01094874,-0.00730839,0.00005631,0.01560756,0.11526190,0.00066282,0.45 895643,-0.08413584,0.00034598,-0.05566397,-0.00233453,0.00000644,0.017 37265,-0.00265000,0.00000617,-0.00112288,-0.00035399,-0.00000276,0.000 90329,0.00208126,-0.00000436,0.00115004,-0.00263621,0.00002112,-0.0031 7680,-0.17978291,0.00070183,0.05355708,-0.04210025,0.00009593,0.009947 46,-0.00351456,0.00002071,0.01128175,0.32272438,0.00034987,-0.01662948 ,0.00028980,0.00001526,-0.00050024,-0.00009535,0.00000914,0.00079415,- 0.00000104,0.00000072,-0.00037104,-0.00000310,-0.00001200,0.00079358,- 0.00000917,-0.00001267,-0.00049236,0.00002462,0.00073715,-0.01825455,- 0.00023150,0.00010390,-0.01814329,0.00002015,0.00001607,-0.00097948,-0 .00004265,-0.00120682,0.05049773,-0.05566104,0.00028650,-0.06633086,-0 .00322394,0.00002571,-0.00491682,0.00190016,-0.00000564,0.00207214,0.0 0089968,-0.00000600,-0.00064515,-0.00187606,-0.00000071,-0.00265289,0. 01736346,-0.00007611,-0.00457151,0.03166299,-0.00014123,-0.05216535,0. 03185378,-0.00010654,-0.18965997,0.01134976,-0.00003911,-0.00702563,-0 .01239639,-0.00000432,0.32636038,0.00123034,0.00000168,0.00033897,0.00 020222,0.00000220,-0.00057372,-0.00178514,0.00001026,-0.00035208,0.002 06992,-0.00001458,-0.01469536,-0.11879451,0.00009292,0.03543330,0.0018 5913,-0.00001041,0.00565652,-0.13493249,0.00010035,-0.08519593,0.00348 131,-0.00002269,-0.00721803,-0.04706372,0.00005824,0.04477875,-0.02253 287,0.00006338,-0.00175888,0.31474805,0.00000883,0.00079208,-0.0000035 2,-0.00000203,-0.00037192,0.00000072,0.00000884,0.00079553,-0.00000280 ,0.00000045,-0.00048941,-0.00000793,0.00008830,-0.01660230,-0.00003147 ,0.00000459,-0.00049103,0.00000549,0.00007810,-0.01827797,0.00004940,- 0.00001585,-0.00094439,0.00000586,0.00002598,-0.01817787,-0.00009294,0 .00006206,0.00163479,0.00002387,-0.00029415,0.05048126,0.00336477,-0.0 0001445,-0.00180772,-0.00057300,-0.00000079,-0.00120640,-0.00338012,0. 00001003,0.00120594,0.00589595,-0.00000109,-0.00931140,0.03542698,-0.0 0003304,-0.03137312,-0.01496813,0.00000972,-0.00910995,-0.06336332,0.0 0002901,-0.09704327,-0.00715010,0.00000777,-0.01410542,0.02293404,-0.0 0009240,-0.18471215,-0.01414058,0.00005788,0.01870326,0.00791435,0.000 11172,0.33416923,-0.00116109,0.00000840,0.00374409,-0.01029633,-0.0000 1128,-0.01305844,-0.02258801,0.00008471,0.02010012,-0.01039804,0.00006 435,0.00786908,0.00055312,-0.00000298,-0.00375141,-0.00134780,0.000001 65,-0.00032565,-0.01588801,0.00004011,-0.00407321,-0.12100200,0.000136 98,-0.06549011,-0.17078724,0.00062995,0.04247187,0.01523552,-0.0000640 2,-0.02011353,0.00151776,0.00003487,0.02803916,0.33616212,0.00000778,0 .00079269,-0.00000481,0.00007253,-0.00044142,0.00006449,0.00008571,-0. 01664945,-0.00042925,-0.00002561,-0.00045307,-0.00001115,-0.00000359,0 .00079538,0.00001452,0.00000248,-0.00036788,0.00000207,0.00003873,-0.0 0094792,0.00002393,0.00006248,-0.01841875,-0.00008301,0.00071571,-0.01 836800,-0.00028367,-0.00004629,0.00165019,0.00004357,0.00001280,0.0016 5123,-0.00008436,-0.00092274,0.05075700,0.00071667,0.00000049,0.000579 91,0.00757601,-0.00002454,0.00303632,0.02011925,-0.00042415,-0.1274094 4,-0.01270968,0.00004526,0.00315063,-0.00072168,0.00000317,-0.00113593 ,-0.00032492,0.00000631,0.00034347,-0.00417608,0.00001655,0.00525995,- 0.08725939,0.00002157,-0.11102189,0.06423133,-0.00032860,-0.06096872,- 0.00771165,-0.00000531,-0.01916759,0.01567210,-0.00005842,-0.00540902, 0.00458803,0.00074767,0.31274231||-0.00000238,0.00001025,-0.00000241,- 0.00001011,0.00002597,0.00001622,-0.00000277,0.00001010,0.00003678,0.0 0000824,0.00002590,0.00000788,0.00001277,0.00001014,-0.00000211,0.0000 0245,0.00002611,-0.00000885,-0.00004908,-0.00006656,0.00002811,0.00002 704,-0.00006672,-0.00007766,0.00008932,-0.00006695,0.00004844,-0.00001 905,0.00003000,0.00002033,-0.00005191,0.00003007,0.00000233,-0.0000045 2,0.00003169,-0.00006907|||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 13 minutes 28.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 11 02:07:28 2011.